Skip to content

Structured Data for Density Functional Theory Model

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

  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
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
{
    "description": "density function theory schema (deprecated - to be replaced with manifest)", 
    "allOf": [
        {
            "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)"
                }
            }, 
            "title": "model schema (base)"
        }
    ], 
    "schemaId": "models-directory-dft", 
    "title": "density function theory schema", 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "properties": {
        "subtype": {
            "enum": [
                "gga", 
                "lda", 
                "mgga", 
                "ldau"
            ]
        }, 
        "refiners": {
            "items": {
                "type": "object", 
                "properties": {
                    "slug": {
                        "enum": [
                            "hse", 
                            "g0w0"
                        ]
                    }
                }
            }, 
            "type": "array"
        }, 
        "modifiers": {
            "items": {
                "type": "object", 
                "properties": {
                    "slug": {
                        "enum": [
                            "soc", 
                            "magn"
                        ]
                    }
                }
            }, 
            "type": "array"
        }, 
        "type": {
            "enum": [
                "dft"
            ]
        }, 
        "functional": {
            "oneOf": [
                {
                    "type": "object", 
                    "properties": {
                        "slug": {
                            "enum": [
                                "pz", 
                                "pw", 
                                "vwn"
                            ], 
                            "type": "string"
                        }
                    }
                }, 
                {
                    "type": "object", 
                    "properties": {
                        "slug": {
                            "enum": [
                                "pbe", 
                                "pw91", 
                                "rpbe"
                            ], 
                            "type": "string"
                        }
                    }
                }, 
                {
                    "type": "object", 
                    "properties": {
                        "slug": {
                            "enum": [
                                "ldau", 
                                "bp", 
                                "lyp", 
                                "b3lyp", 
                                "pbesol", 
                                "hse", 
                                "am05", 
                                "rtpss", 
                                "tpss", 
                                "m06l", 
                                "mbj", 
                                "vdwd3", 
                                "fci"
                            ], 
                            "type": "string"
                        }
                    }
                }
            ]
        }
    }
}
 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
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
{
    "modifiers": [
        {
            "slug": "soc"
        }
    ], 
    "functional": {
        "slug": "pbe"
    }, 
    "subtype": "gga", 
    "refiners": [
        {
            "slug": "hse"
        }
    ], 
    "type": "dft", 
    "method": {
        "subtype": "us", 
        "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"
                    }
                }
            ]
        }, 
        "type": "pseudopotential"
    }
}