Structured Representation of Methods¶
In order to organize and store the information about Methods on our platform, we employ the Exabyte Data Convention, as explained elsewhere in the documentation.
Below, the user can find an example JSON structured representation of a Method.
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 | { "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" } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "method 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 | { "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" } |