Skip to content

Structured Data for Plane-Wave Pseudopotential Method

Below, the user can find an example JSON structured representation for the Plane-wave Pseudopotential 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
 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
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
{
    "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": {
                                                "oneOf": [
                                                    {
                                                        "enum": [
                                                            "pz", 
                                                            "pw", 
                                                            "vwn"
                                                        ], 
                                                        "type": "string"
                                                    }, 
                                                    {
                                                        "enum": [
                                                            "pbe", 
                                                            "pw91", 
                                                            "rpbe"
                                                        ], 
                                                        "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": {
                                    "oneOf": [
                                        {
                                            "enum": [
                                                "pz", 
                                                "pw", 
                                                "vwn"
                                            ], 
                                            "type": "string"
                                        }, 
                                        {
                                            "enum": [
                                                "pbe", 
                                                "pw91", 
                                                "rpbe"
                                            ], 
                                            "type": "string"
                                        }
                                    ]
                                }
                            }, 
                            "title": "exchange correlation schema"
                        }
                    }, 
                    "title": "pseudopotential dataset schema"
                }
            }
        }
    }, 
    "$schema": "http://json-schema.org/draft-04/schema#", 
    "title": "pseudopotential method schema"
}
 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
{
    "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"
}