Structured Representation of Models¶
The example of a JSON data structure for a model, based upon the Exabyte Data Convention, is shown below together with an associated example.
The corresponding method components are also included in this example, and are explained further in this section of the documentation.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | { "schemaId": "model", "required": [ "type", "subtype", "method" ], "properties": { "subtype": { "type": "string", "description": "general subtype of the model, eg. `lda`" }, "type": { "type": "string", "description": "general type of the model, eg. `dft`" }, "method": { "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)" } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "model schema (base)" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 | { "subtype": "gga", "type": "dft", "method": { "subtype": "us", "data": { "dataset": { "files": [ { "valenceElectrons": 4, "name": "pseudopotential file", "electronicConfiguration": "s2p2", "generationDate": "05Jan2001", "textHeading": "PAW_PBE Si 05Jan2001\n 4.00000000000000\nparameters from PSCTR are:\n VRHFIN =Si: s2p2\n LEXCH = PE\n EATOM = 103.0669 eV, 7.5752 Ry\n \n TITEL = PAW_PBE Si 05Jan2001\n LULTRA = F use ultrasoft PP ?\n IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no\n RPACOR = 1.500 partial core radius\n POMASS = 28.085; ZVAL = 4.000 mass and valenz\n RCORE = 1.900 outmost cutoff radius\n RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)\n ENMAX = 245.345; ENMIN = 184.009 eV\n ICORE = 2 local potential\n LCOR = T correct aug charges\n LPAW = T paw PP\n EAUG = 322.069\n DEXC = 0.000\n RMAX = 1.950 core radius for proj-oper\n RAUG = 1.300 factor for augmentation sphere\n RDEP = 1.993 radius for radial grids\n RDEPT = 1.837 core radius for aug-charge\n \n Atomic configuration\n 6 entries n l j E occ.\n 1 0 0.50 -1785.8828 2.0000\n 2 0 0.50 -139.4969 2.0000\n 2 1 1.50 -95.5546 6.0000\n 3 0 0.50 -10.8127 2.0000\n 3 1 0.50 -4.0811 2.0000\n 3 2 1.50 -4.0817 0.0000\n Description\n l E TYP RCUT TYP RCUT\n 0 -10.8127223 23 1.900\n 0 -7.6451159 23 1.900\n 1 -4.0811372 23 1.900\n 1 2.4879257 23 1.900\n 2 -4.0817478 7 1.900\n Error from kinetic energy argument (eV)\n", "title": "Si paw pbe vasp 5.2", "apps": [ "vasp" ], "element": "Si", "source": "vasp", "radii": { "units": "angstrom", "cutoff": 1.9, "wignerSeitz": 1.312, "name": "radii", "partialCore": 1.5 }, "mass": 28.085, "energyCutoff": { "units": "eV", "max": 245.345, "name": "energy cutoff", "min": 184.009 }, "path": "/export/share/pseudo/ag/gga/pbe/gbrv/1.4/us/ag_pbe_gbrv_1.4.upf", "type": "paw", "exchangeCorrelation": { "approximation": "gga", "functional": "pbe" } } ], "elements": [ "Si", "Ge", "As" ], "name": "my set", "format": "upf", "apps": [ "espresso" ], "source": "gbrv", "version": "1.5", "type": "us", "exchangeCorrelation": { "approximation": "gga", "functional": "pbe" } } }, "type": "pseudopotential" } } |