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Structured Data for Density Functional Theory Model

Below, the user can find an example JSON structured representation for the Density Functional Theory Model.

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{
    "definitions": {
        "functionals": {
            "lda": {
                "enum": [
                    "pz", 
                    "pw", 
                    "vwn"
                ], 
                "type": "string"
            }, 
            "gga": {
                "enum": [
                    "pbe", 
                    "pw91", 
                    "rpbe"
                ]
            }
        }
    }, 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "properties": {
        "subtype": {
            "enum": [
                "gga", 
                "lda", 
                "mgga", 
                "ldau"
            ]
        }, 
        "type": {
            "enum": [
                "dft"
            ]
        }, 
        "functional": {
            "oneOf": [
                {
                    "enum": [
                        "pz", 
                        "pw", 
                        "vwn"
                    ], 
                    "type": "string"
                }, 
                {
                    "enum": [
                        "pbe", 
                        "pw91", 
                        "rpbe"
                    ]
                }, 
                {
                    "enum": [
                        "ldau", 
                        "bp", 
                        "lyp", 
                        "b3lyp", 
                        "pbesol", 
                        "hse", 
                        "am05", 
                        "rtpss", 
                        "tpss", 
                        "m06l", 
                        "mbj", 
                        "vdwd3", 
                        "fci"
                    ]
                }
            ]
        }
    }, 
    "description": "density function theory schema (deprecated - to be replaced with manifest)", 
    "title": "density function theory schema"
}
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{
    "modifiers": [], 
    "functional": "pbe", 
    "subtype": "gga", 
    "refiners": [], 
    "type": "dft", 
    "method": {
        "subtype": "us", 
        "type": "pseudopotential", 
        "data": {
            "searchText": "", 
            "pseudo": [
                {
                    "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"
                    }
                }
            ]
        }
    }
}