public.nomadmetainfo.json 204 KB
Newer Older
1
2
{
  "type": "nomad_meta_info_1_0",
Luca's avatar
Luca committed
3
  "description": "Public meta info, not specific to any code",
4
  "metaInfos": [ {
5
      "description": "Information that *in theory* should not affect the results of the calculations (e.g., timing).",
6
7
8
      "kindStr": "type_abstract_document_content",
      "name": "accessory_info",
      "superNames": []
9
10
11
12
13
14
    }, {
      "contains": [
        "calculation_context",
        "section_stats"
      ],
      "description": "Contains information relating to an archive.",
15
      "kindStr": "type_section",
16
17
18
19
20
21
22
23
24
25
      "name": "archive_context",
      "superNames": []
    }, {
      "description": "unique identifier of an archive.",
      "dtypeStr": "C",
      "name": "archive_gid",
      "superNames": [
        "archive_context"
      ]
    }, {
26
      "description": "Atomic number Z of the atom.",
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
      "dtypeStr": "i",
      "name": "atom_atom_number",
      "shape": [
        "number_of_sites"
      ],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "concentration of the atom species in a variable composition, by default it should be considered an array of ones. Summing these should give the number_of_sites",
      "dtypeStr": "f",
      "name": "atom_concentrations",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_system"
      ]
45
46
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **without** constraints. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_free for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_free for the filtered counterpart).",
47
      "dtypeStr": "f",
48
      "name": "atom_forces_free_raw",
49
50
51
52
53
54
55
56
57
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
58
    }, {
59
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_free, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free contains the information on the change in (fractional) occupation of the electronic eigenstates, which are accounted for in the derivatives, yielding a truly energy-conserved quantity. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_free_raw for the unfiltered counterpart).",
60
61
62
63
64
65
66
67
68
69
70
      "dtypeStr": "f",
      "name": "atom_forces_free",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
71
72
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces for the filtered counterpart).",
73
      "dtypeStr": "f",
74
      "name": "atom_forces_raw",
75
76
77
78
79
80
81
82
83
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
84
85
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **without** constraints. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. These forces may contain unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems) that are normally filtered separately (see atom_forces_T0 for the filtered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also considered separately (see atom_forces_T0 for the filtered counterpart).",
86
      "dtypeStr": "f",
87
      "name": "atom_forces_T0_raw",
88
89
90
91
92
93
94
95
96
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
97
    }, {
98
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total_T0, **including** constraints, if present. The derivatives with respect to displacements of the nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_T0_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are also included (see atom_forces_free_T0_raw for the unfiltered counterpart).",
99
100
101
102
103
104
105
106
107
108
109
      "dtypeStr": "f",
      "name": "atom_forces_T0",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
110
111
    }, {
      "description": "The types of forces acting on the atoms (i.e., minus derivatives of the specific type of energy with respect to the atom position).",
112
      "dtypeStr": "f",
113
114
115
116
117
118
119
120
121
122
      "kindStr": "type_abstract_document_content",
      "name": "atom_forces_type",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Forces acting on the atoms, calculated as minus gradient of energy_total, **including** constraints, if present. The derivatives with respect to displacements of nuclei are evaluated in Cartesian coordinates. In addition, these forces are obtained by filtering out the unitary transformations (center-of-mass translations and rigid rotations for non-periodic systems, see atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are included (see atom_forces_raw for the unfiltered counterpart).",
      "dtypeStr": "f",
      "name": "atom_forces",
123
124
125
126
127
128
129
130
131
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "atom_forces_type"
      ],
      "units": "N"
132
    }, {
133
      "description": "Labels of the atoms. These strings identify the atom kind and conventionally start with the symbol of the atomic species, possibly followed by the atomic number. The same atomic species can be labeled with more than one atom_labels in order to distinguish, e.g., atoms of the same species assigned to different atom-centered basis sets or pseudo-potentials, or simply atoms in different locations in the structure (e.g., bulk and surface). These labels can also be used for *particles* that do not correspond to physical atoms (e.g., ghost atoms in some codes using atom-centered basis sets). This metadata defines a configuration and is therefore required.",
134
      "dtypeStr": "C",
Luca's avatar
Luca committed
135
      "name": "atom_labels",
136
137
138
139
140
141
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "configuration_core"
      ]
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
    }, {
      "derived": true,
      "description": "Atom positions in the primitive cell in reduced units.",
      "dtypeStr": "f",
      "name": "atom_positions_primitive",
      "shape": [
        "number_of_atoms_primitive",
        3
      ],
      "superNames": [
        "section_primitive_system"
      ]
    }, {
      "derived": true,
      "description": "Standardized atom positions in reduced units.",
      "dtypeStr": "f",
      "name": "atom_positions_std",
      "shape": [
        "number_of_atoms_std",
        3
      ],
      "superNames": [
        "section_std_system"
      ]
166
    }, {
167
      "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a configuration and is therefore required. For alloys where concentrations of species are given for each site in the unit cell, it stores the position of the sites.",
168
      "dtypeStr": "f",
Luca's avatar
Luca committed
169
      "name": "atom_positions",
170
171
172
173
174
175
176
177
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
178
    }, {
179
      "description": "Array containing the set of discrete energy values for the atom-projected density (electronic-energy) of states (DOS).",
180
181
182
      "dtypeStr": "f",
      "name": "atom_projected_dos_energies",
      "shape": [
Luca's avatar
Luca committed
183
        "number_of_atom_projected_dos_values"
184
185
186
187
188
      ],
      "superNames": [
        "section_atom_projected_dos"
      ],
      "units": "J"
189
    }, {
190
      "description": "Tuples of $l$ and $m$ values for which atom_projected_dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The adopted convention is specified by atom_projected_dos_m_kind.",
191
192
193
194
195
196
197
198
199
      "dtypeStr": "i",
      "name": "atom_projected_dos_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
        2
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
200
    }, {
201
      "description": "String describing what the integer numbers of $m$ in atom_projected_dos_lm mean. The allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
202
203
204
205
206
207
      "dtypeStr": "C",
      "name": "atom_projected_dos_m_kind",
      "shape": [],
      "superNames": [
        "section_atom_projected_dos"
      ]
208
    }, {
209
      "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions from each $l,m$ channel for the atom-projected density (electronic-energy) of states. Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.",
210
211
212
213
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_lm",
      "shape": [
        "number_of_lm_atom_projected_dos",
Luca's avatar
Luca committed
214
        "number_of_spin_channels",
215
        "number_of_atoms",
Luca's avatar
Luca committed
216
        "number_of_atom_projected_dos_values"
217
218
219
220
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
221
    }, {
222
      "description": "Values correspond to the number of states for a given energy (the set of discrete energy values is given in atom_projected_dos_energies) divided into contributions summed up over all $l$ channels for the atom-projected density (electronic-energy) of states (DOS). Here, there are as many atom-projected DOS as the number_of_atoms, the list of labels of the atoms and their meanings are in atom_labels.",
223
224
225
      "dtypeStr": "f",
      "name": "atom_projected_dos_values_total",
      "shape": [
Luca's avatar
Luca committed
226
        "number_of_spin_channels",
227
        "number_of_atoms",
Luca's avatar
Luca committed
228
        "number_of_atom_projected_dos_values"
229
230
231
232
      ],
      "superNames": [
        "section_atom_projected_dos"
      ]
233
234
235
236
237
238
239
240
241
242
    }, {
      "derived": true,
      "description": "Species of the atom (normally the atomic number Z, 0 or negative for unidentifed species or particles that are not atoms.",
      "dtypeStr": "i",
      "name": "atom_species",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ]
243
    }, {
Luca's avatar
Luca committed
244
      "description": "Velocities of the nuclei, defined as the change in Cartesian coordinates of the nuclei with respect to time.",
245
246
247
248
249
250
251
252
      "dtypeStr": "f",
      "name": "atom_velocities",
      "repeats": true,
      "shape": [
        "number_of_atoms",
        3
      ],
      "superNames": [
Luca's avatar
Luca committed
253
        "section_system"
254
255
      ],
      "units": "m/s"
256
    }, {
257
      "description": "String describing the method used to obtain the electrostatic multipoles (including the electric charge, dipole, etc.) for each atom. Such multipoles require a charge-density partitioning scheme, specified by the value of this metadata. Allowed values are listed in the [atomic_multipole_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/atomic-multipole-kind).",
258
259
260
261
262
263
      "dtypeStr": "C",
      "name": "atomic_multipole_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
264
    }, {
265
      "description": "Tuples of $l$ and $m$ values for which the atomic multipoles (including the electric charge, dipole, etc.) are given. The method used to obtain the multipoles is specified by atomic_multipole_kind. The meaning of the integer number $l$ is monopole/charge for $l=0$, dipole for $l=1$, quadrupole for $l=2$, etc. The meaning of the integer numbers $m$ is specified by atomic_multipole_m_kind.",
266
267
268
269
270
271
272
273
274
      "dtypeStr": "i",
      "name": "atomic_multipole_lm",
      "shape": [
        "number_of_lm_atomic_multipoles",
        2
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
275
    }, {
276
      "description": "String describing the definition for each integer number $m$ in atomic_multipole_lm. Allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
277
278
279
280
281
282
      "dtypeStr": "C",
      "name": "atomic_multipole_m_kind",
      "shape": [],
      "superNames": [
        "section_atomic_multipoles"
      ]
283
    }, {
Luca's avatar
Luca committed
284
      "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for $l$ = 1, etc.) for each atom, calculated as described in atomic_multipole_kind.",
285
      "dtypeStr": "f",
Luca's avatar
Luca committed
286
      "name": "atomic_multipole_values",
287
288
289
290
291
292
293
      "shape": [
        "number_of_lm_atomic_multipoles",
        "number_of_atoms"
      ],
      "superNames": [
        "section_atomic_multipoles"
      ]
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
    }, {
      "derived": true,
      "description": "Atomic numbers in the primitive cell.",
      "dtypeStr": "i",
      "name": "atomic_numbers_primitive",
      "shape": [
        "number_of_atoms_primitive"
      ],
      "superNames": [
        "section_primitive_system"
      ]
    }, {
      "derived": true,
      "description": "Atomic numbers of the atoms in the standardized cell.",
      "dtypeStr": "i",
      "name": "atomic_numbers_std",
      "shape": [
        "number_of_atoms_std"
      ],
      "superNames": [
        "section_std_system"
      ]
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
    }, {
      "derived": true,
      "description": "$k$-dependent energies of the electronic band segment (electronic band structure) with respect to the top of the valence band. This is a third-order tensor, with one dimension used for the spin channels, one for the $k$ points for each segment, and one for the eigenvalue sequence.",
      "dtypeStr": "f",
      "name": "band_energies_normalized",
      "shape": [
        "number_of_spin_channels",
        "number_of_normalized_k_points_per_segment",
        "number_of_normalized_band_segment_eigenvalues"
      ],
      "superNames": [
        "section_k_band_segment_normalized"
      ],
      "units": "J"
    }, {
331
      "derived": true,
332
      "description": "$k$-dependent or $q$-dependent  energies of the electronic or vibrational band segment (electronic/vibrational band structure). This is a third-order tensor, with one dimension used for the spin channels (1 in case of a vibrational band structure), one for the $k$ or $q$ points for each segment, and one for the eigenvalue sequence.",
333
334
335
336
337
338
339
340
341
342
343
      "dtypeStr": "f",
      "name": "band_energies",
      "shape": [
        "number_of_spin_channels",
        "number_of_k_points_per_segment",
        "number_of_band_segment_eigenvalues"
      ],
      "superNames": [
        "section_k_band_segment"
      ],
      "units": "J"
344
    }, {
345
      "derived": true,
346
      "description": "Fractional coordinates of the $k$ points (in the basis of the reciprocal-lattice vectors) for which the normalized electronic energies are given.",
347
      "dtypeStr": "f",
348
      "name": "band_k_points_normalized",
349
      "shape": [
350
        "number_of_normalized_k_points_per_segment",
351
        3
352
353
      ],
      "superNames": [
354
        "section_k_band_segment_normalized"
355
356
      ]
    }, {
357
      "description": "Fractional coordinates of the $k$ or $q$ points (in the basis of the reciprocal-lattice vectors) for which the electronic energy are given.",
358
      "dtypeStr": "f",
359
      "name": "band_k_points",
360
      "shape": [
Luca's avatar
Luca committed
361
        "number_of_k_points_per_segment",
362
        3
363
364
      ],
      "superNames": [
365
        "section_k_band_segment"
366
      ]
367
    }, {
368
      "derived": true,
369
      "description": "Occupation of the $k$-points along the normalized electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies.",
370
      "dtypeStr": "f",
371
      "name": "band_occupations_normalized",
372
      "shape": [
373
        "number_of_spin_channels",
374
        "number_of_normalized_k_points_per_segment",
375
        "number_of_normalized_band_segment_eigenvalues"
376
377
      ],
      "superNames": [
378
        "section_k_band_segment_normalized"
379
      ]
380
    }, {
381
      "description": "Occupation of the $k$-points along the electronic band. The size of the dimensions of this third-order tensor are the same as for the tensor in band_energies.",
382
      "dtypeStr": "f",
383
      "name": "band_occupations",
384
      "shape": [
385
        "number_of_spin_channels",
386
        "number_of_k_points_per_segment",
387
        "number_of_band_segment_eigenvalues"
388
389
      ],
      "superNames": [
390
        "section_k_band_segment"
391
      ]
392
    }, {
393
      "derived": true,
394
395
396
      "description": "Start and end labels of the points in the segment (one-dimensional pathways) sampled in the $k$-space, using the conventional symbols, e.g., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end_normalized",
      "dtypeStr": "C",
      "name": "band_segm_labels_normalized",
397
      "shape": [
398
        2
399
400
401
      ],
      "superNames": [
        "section_k_band_segment_normalized"
402
      ]
403
    }, {
404
      "description": "Start and end labels of the points in the segment (one-dimensional pathways) sampled in the $k$-space or $q$-space, using the conventional symbols, e.g., Gamma, K, L. The coordinates (fractional, in the reciprocal space) of the start and end points for each segment are given in band_segm_start_end",
405
406
      "dtypeStr": "C",
      "name": "band_segm_labels",
407
      "shape": [
408
        2
409
410
      ],
      "superNames": [
411
        "section_k_band_segment"
412
      ]
413
    }, {
414
      "derived": true,
415
416
      "description": "Fractional coordinates of the start and end point (in the basis of the reciprocal lattice vectors) of the segment sampled in the $k$ space. The conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",
      "dtypeStr": "f",
417
      "name": "band_segm_start_end_normalized",
418
      "shape": [
419
420
        2,
        3
421
422
      ],
      "superNames": [
423
        "section_k_band_segment_normalized"
424
      ]
425
    }, {
426
427
      "description": "Fractional coordinates of the start and end point (in the basis of the reciprocal lattice vectors) of the segment sampled in the $k$ space. The conventional symbols (e.g., Gamma, K, L) of the same points are given in band_segm_labels",
      "dtypeStr": "f",
428
      "name": "band_segm_start_end",
429
430
431
432
433
      "shape": [
        2,
        3
      ],
      "superNames": [
434
        "section_k_band_segment"
435
      ]
436
    }, {
437
438
439
440
441
442
443
444
      "description": "String to specify the kind of band structure (either electronic or vibrational).",
      "dtypeStr": "C",
      "name": "band_structure_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_k_band"
      ]
445
    }, {
Luca's avatar
Luca committed
446
      "description": "Azimuthal quantum number ($l$) values (of the angular part given by the spherical harmonic $Y_{lm}$) of the atom-centered basis function defined in the current section_basis_set_atom_centered.",
447
448
449
450
451
452
453
454
      "dtypeStr": "i",
      "name": "basis_set_atom_centered_ls",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered"
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
455
    }, {
456
      "description": "Values of the radial function of the different basis function kinds. The values are numerically tabulated on a default 0.01-nm equally spaced grid from 0 to 4 nm. The 5 tabulated values are $r$, $f(r)$, $f'(r)$, $f(r) \\cdot r$, $\\frac{d}{dr}(f(r) \\cdot r)$.",
457
458
459
460
461
462
463
464
465
466
      "dtypeStr": "f",
      "name": "basis_set_atom_centered_radial_functions",
      "shape": [
        "number_of_kinds_in_basis_set_atom_centered",
        401,
        5
      ],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
467
    }, {
468
      "description": "Code-specific, but explicative, base name for the basis set (not unique). Details are explained in the [basis_set_atom_centered_short_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-short-name), this name should not contain the *atom kind* (to simplify the use of a single name for multiple elements).",
469
470
471
472
473
474
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_short_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
475
    }, {
476
      "description": "Code-specific, but explicative, base name for the basis set (not unique). This string starts with basis_set_atom_centered_short_name. If the basis set defined in this section_basis_set_atom_centered is not identical to the default definition (stored in a database) of the basis set with the same name stored in a database, then the string is extended by 10 identifiable characters as explained in the [basis_set_atom_centered_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-atom-centered-unique-name). The reason for this procedure is that often atom-centered basis sets are obtained by fine tuning basis sets provided by the code developers or other sources. Each basis sets, which has normally a standard name, often reported in publications, has also several parameters that can be tuned. This metadata tries to keep track of the original basis set and its modifications. This string here defined should not contain the *atom kind* for which this basis set is intended for, in order to simplify the use of a single name for multiple *atom kinds* (see atom_labels for the actual meaning of *atom kind*).",
477
478
479
480
481
482
      "dtypeStr": "C",
      "name": "basis_set_atom_centered_unique_name",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
483
    }, {
484
      "description": "Atomic number (i.e., number of protons) of the atom for which this basis set is constructed (0 means unspecified or a pseudo atom).",
485
486
487
488
489
490
      "dtypeStr": "i",
      "name": "basis_set_atom_number",
      "shape": [],
      "superNames": [
        "section_basis_set_atom_centered"
      ]
491
    }, {
492
      "description": "A string defining the type of the cell-dependent basis set (i.e., non atom centered such as plane-waves). Allowed values are listed in the [basis_set_cell_dependent_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-kind).",
493
      "dtypeStr": "C",
Luca's avatar
Luca committed
494
      "name": "basis_set_cell_dependent_kind",
495
496
497
      "repeat": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
498
        "section_basis_set_cell_dependent"
499
      ]
500
    }, {
501
      "description": "A label identifying the cell-dependent basis set (i.e., non atom centered such as plane-waves). Allowed values are listed in the [basis_set_cell_dependent_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-cell-dependent-name).",
502
      "dtypeStr": "C",
Luca's avatar
Luca committed
503
      "name": "basis_set_cell_dependent_name",
504
505
506
      "repeat": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
507
        "section_basis_set_cell_dependent"
508
      ]
509
    }, {
510
      "description": "One of the parts building the basis set of the system (e.g., some atom-centered basis set, plane-waves or both).",
511
512
513
514
515
      "kindStr": "type_abstract_document_content",
      "name": "basis_set_description",
      "superNames": [
        "section_run"
      ]
516
    }, {
517
      "description": "String describing the use of the basis set, i.e, if it used for expanding a wave-function or an electron density. Allowed values are listed in the [basis_set_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
518
519
520
521
522
523
      "dtypeStr": "C",
      "name": "basis_set_kind",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
524
    }, {
525
      "description": "String identifying the basis set in an unique way. The rules for building this string are specified in the [basis_set_name wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-name).",
526
527
528
529
530
531
      "dtypeStr": "C",
      "name": "basis_set_name",
      "shape": [],
      "superNames": [
        "section_basis_set"
      ]
532
    }, {
533
      "description": "Spherical cutoff  in reciprocal space for a plane-wave basis set. It is the energy of the highest plan-ewave ($\\frac{\\hbar^2|k+G|^2}{2m_e}$) included in the basis set. Note that normally this basis set is used for the wavefunctions, and the density would have 4 times the cutoff, but this actually depends on the use of the basis set by the method.",
534
      "dtypeStr": "f",
535
      "name": "basis_set_planewave_cutoff",
536
537
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
538
        "section_basis_set_cell_dependent"
539
540
      ],
      "units": "J"
541
542
    }, {
      "description": "Unique string identifying the basis set used for the final wavefunctions calculated with XC_method. It might identify a class of basis sets, often matches one of the strings given in any of basis_set_name.",
543
      "dtypeStr": "C",
544
      "name": "basis_set",
545
546
      "shape": [],
      "superNames": [
547
548
        "settings_potential_energy_surface",
        "settings_numerical_parameter"
549
      ]
550
551
552
553
554
555
556
557
558
    }, {
      "derived": true,
      "description": "Identifier for the Bravais lattice in Pearson notation. The first lowercase letter identifies the crystal family and can be one of the following: a (triclinic), b (monoclinic), o (orthorhombic), t (tetragonal), h (hexagonal) or c (cubic). The second uppercase letter identifies the centring and can be one of the following: P (primitive), S (face centred), I (body centred), R (rhombohedral centring) or F (all faces centred).",
      "dtypeStr": "C",
      "name": "bravais_lattice",
      "shape": [],
      "superNames": [
        "section_symmetry"
      ]
559
560
561
562
563
564
    }, {
      "contains": [
        "section_run",
        "section_stats"
      ],
      "description": "Contains information relating to a calculation.",
565
      "kindStr": "type_section",
566
567
568
569
570
571
572
573
574
      "name": "calculation_context",
      "superNames": []
    }, {
      "description": "unique identifier of a calculation.",
      "dtypeStr": "C",
      "name": "calculation_gid",
      "superNames": [
        "calculation_context"
      ]
575
    }, {
576
      "derived": true,
577
      "description": "String that represents the method used to calculate the energy_current. If the method is perturbative, this string does not describe the starting point method, the latter being referenced to by section_method_to_method_refs. For self-consistent field (SCF) ab initio calculations, for example, this is composed by concatenating XC_method_current and basis_set. See [calculation_method_current wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-method-current) for the details.",
578
579
580
581
582
583
584
      "dtypeStr": "C",
      "name": "calculation_method_current",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
585
    }, {
586
      "description": "Kind of method in calculation_method_current.\n\nAccepted values are:\n\n- absolute\n- perturbative.",
587
588
589
590
591
592
593
      "dtypeStr": "C",
      "name": "calculation_method_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
594
595
596
597
598
599
600
601
602
603
    }, {
      "derived": true,
      "description": "String that uniquely represents the method used to calculate energy_total, If the present calculation_method_current is a perturbative method Y that uses method X as starting point, this string is automatically created as X@Y, where X is taken from calculation_method_current and Y from method_to_method_ref. In order to activate this, method_to_method_kind must have the value starting_point (see the [method_to_method_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/method-to-method-kind)).",
      "dtypeStr": "C",
      "name": "calculation_method",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method"
      ]
604
605
606
607
608
609
610
611
    }, {
      "description": "repository pid of this calculation",
      "dtypeStr": "C",
      "name": "calculation_pid",
      "shape": [],
      "superNames": [
        "section_calculation_info"
      ]
612
    }, {
613
      "description": "URL used to reference an externally stored calculation. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
614
615
      "dtypeStr": "C",
      "name": "calculation_to_calculation_external_url",
616
      "repeats": true,
617
618
619
620
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
621
    }, {
622
      "description": "String defining the relationship between the referenced section_single_configuration_calculation and the present section_single_configuration_calculation. Valid values are described in the [calculation_to_calculation_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/calculation-to-calculation-kind). Often calculations are connected, for instance, one calculation is a perturbation performed using a self-consistent field (SCF) calculation as starting point, or a simulated system is partitioned in regions with different but connected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT embedded into a region treated via orbital-free DFT). Hence, the need of keeping track of these connected calculations. The referenced calculation is identified via calculation_to_calculation_ref (typically used for a calculation in the same section_run) or calculation_to_calculation_external_url.",
623
624
625
626
627
628
629
      "dtypeStr": "C",
      "name": "calculation_to_calculation_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_calculation_to_calculation_refs"
      ]
630
    }, {
631
632
633
634
635
636
637
      "description": "Reference to another calculation. If both this and calculation_to_calculation_external_url are given, then calculation_to_calculation_ref is a local copy of the URL given in calculation_to_calculation_external_url. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_calculation_kind.",
      "dtypeStr": "r",
      "name": "calculation_to_calculation_ref",
      "referencedSections": [
        "section_single_configuration_calculation"
      ],
      "repeats": true,
638
639
      "shape": [],
      "superNames": [
640
        "section_calculation_to_calculation_refs"
641
642
643
644
645
646
647
648
      ]
    }, {
      "description": "URL used to reference a folder containing external calculations. The kind of relationship between the present and the referenced section_single_configuration_calculation is specified by calculation_to_folder_kind.",
      "dtypeStr": "C",
      "name": "calculation_to_folder_external_url",
      "repeats": true,
      "shape": [],
      "superNames": [
649
        "section_calculation_to_folder_refs"
650
      ]
651
    }, {
652
653
654
655
      "description": "String defining the relationship between the referenced section_single_configuration_calculation and a folder containing calculations.",
      "dtypeStr": "C",
      "name": "calculation_to_folder_kind",
      "repeats": false,
656
657
      "shape": [],
      "superNames": [
658
        "section_calculation_to_folder_refs"
659
      ]
660
661
662
663
664
665
666
667
668
    }, {
      "derived": true,
      "description": "String that specifies the centering, origin and basis vector settings of the 3D space group that defines the symmetry group of the simulated physical system (see section_system). Values are as defined by spglib.",
      "dtypeStr": "C",
      "name": "choice",
      "shape": [],
      "superNames": [
        "section_symmetry"
      ]
669
    }, {
Luca's avatar
Luca committed
670
      "description": "Properties defining the current configuration.",
671
672
673
674
      "kindStr": "type_abstract_document_content",
      "name": "configuration_core",
      "repeats": false,
      "superNames": [
Luca's avatar
Luca committed
675
        "section_system"
676
      ]
677
    }, {
678
      "description": "Array labeling which of the lattice vectors use periodic boundary conditions. Note for the parser developers: This value is not expected to be given for each section_single_configuration_calculation. It is assumed to be valid from the section_single_configuration_calculation where it is defined for all subsequent section_single_configuration_calculation in section_run, until redefined.",
679
680
681
682
683
684
685
686
687
      "dtypeStr": "b",
      "name": "configuration_periodic_dimensions",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "configuration_core"
      ]
688
689
690
691
692
693
694
695
    }, {
      "description": "checksum of the configuration_core, i.e. the geometry of the system. The values are not normalized in any way so equivalent configurations might have different values",
      "dtypeStr": "C",
      "name": "configuration_raw_gid",
      "shape": [],
      "superNames": [
        "section_system"
      ]
696
    }, {
697
698
699
700
701
702
      "description": "A quantity that is preserved during the time propagation (for example, kinetic+potential energy during NVE).",
      "kindStr": "type_abstract_document_content",
      "name": "conserved_quantity",
      "repeats": false,
      "shape": [],
      "superNames": []
703
704
705
706
707
708
709
710
711
    }, {
      "derived": true,
      "description": "Name of the crystal system. Can be one of the following: triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal or cubic.",
      "dtypeStr": "C",
      "name": "crystal_system",
      "shape": [],
      "superNames": [
        "section_symmetry"
      ]
712
713
714
    }, {
      "derived": true,
      "description": "Array containing the set of discrete energy values with respect to the top of the valence band for the density (electronic-energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.",
715
      "dtypeStr": "f",
716
      "name": "dos_energies_normalized",
717
718
719
720
721
722
723
      "shape": [
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
724
725
    }, {
      "description": "Array containing the set of discrete energy values for the density (electronic-energy or vibrational energy) of states (DOS). This is the total DOS, see atom_projected_dos_energies and species_projected_dos_energies for partial density of states.",
726
      "dtypeStr": "f",
727
      "name": "dos_energies",
728
      "shape": [
Luca's avatar
Luca committed
729
        "number_of_dos_values"
730
731
732
733
734
      ],
      "superNames": [
        "section_dos"
      ],
      "units": "J"
735
    }, {
736
      "description": "Stores the Fermi energy of the density of states.",
737
      "dtypeStr": "f",
738
      "name": "dos_fermi_energy",
739
740
741
742
      "shape": [],
      "superNames": [
        "section_dos"
      ]
743
    }, {
744
      "description": "Integrated density of states (starting at $-\\infty$), pseudo potential calculations should start with the number of core electrons if they cover only the active electrons",
745
746
747
748
749
750
751
752
753
      "dtypeStr": "f",
      "name": "dos_integrated_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
754
    }, {
755
756
757
758
759
760
761
762
      "description": "String to specify the kind of density of states (either electronic or vibrational).",
      "dtypeStr": "C",
      "name": "dos_kind",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_dos"
      ]
763
    }, {
764
      "description": "Tuples of $l$ and $m$ values for which dos_values_lm are given. For the quantum number $l$ the conventional meaning of azimuthal quantum number is always adopted. For the integer number $m$, besides the conventional use as magnetic quantum number ($l+1$ integer values from $-l$ to $l$), a set of different conventions is accepted (see the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind). The actual adopted convention is specified by dos_m_kind.",
765
766
767
768
769
770
771
772
773
      "dtypeStr": "i",
      "name": "dos_lm",
      "shape": [
        "number_of_dos_lms",
        2
      ],
      "superNames": [
        "section_dos"
      ]
774
    }, {
775
      "description": "String describing what the integer numbers of $m$ in dos_lm mean. The allowed values are listed in the [m_kind wiki page](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
776
777
778
779
780
781
      "dtypeStr": "C",
      "name": "dos_m_kind",
      "shape": [],
      "superNames": [
        "section_dos"
      ]
782
783
    }, {
      "description": "Array containing the density (electronic-energy) of states values projected on the various spherical harmonics (integrated on all atoms), see atom_projected_dos_values_lm for atom values.",
784
      "dtypeStr": "f",
785
      "name": "dos_values_lm",
786
      "shape": [
787
        "number_of_dos_lms",
788
        "number_of_spin_channels",
789
        "number_of_atoms",
790
791
792
793
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
794
795
      ],
      "units": "J"
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
    }, {
      "description": "Values (number of states for a given energy divided by the numer of atoms, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states.",
      "dtypeStr": "f",
      "name": "dos_values_per_atoms",
      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
    }, {
      "description": "Values (number of states for a given energy divided by volume, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states.",
      "dtypeStr": "f",
      "name": "dos_values_per_unit_volume",
      "shape": [
        "number_of_spin_channels",
        "number_of_dos_values"
      ],
      "superNames": [
        "section_dos"
      ]
818
    }, {
819
      "description": "Values (number of states for a given energy, the set of discrete energy values is given in dos_energies) of density (electronic-energy or vibrational-energy) of states. This refers to the simulation cell, i.e. integrating over all energies will give the number of electrons in the simulation cell.",
820
      "dtypeStr": "f",
821
      "name": "dos_values",
822
      "shape": [
Luca's avatar
Luca committed
823
        "number_of_spin_channels",
Luca's avatar
Luca committed
824
        "number_of_dos_values"
825
826
827
      ],
      "superNames": [
        "section_dos"
828
829
      ]
    }, {
830
      "description": "A short string describing the kind of eigenvalues, as defined in the [eigenvalues_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/eigenvalues-kind).",
831
832
833
834
835
      "dtypeStr": "C",
      "name": "eigenvalues_kind",
      "shape": [],
      "superNames": [
        "section_eigenvalues"
836
837
838
839
840
      ],
      "values": {
        "normal": "all eigenvalues of the Kohn Sham / Fock operator",
        "partial": "partial eigenvalue spectrum, usually around the HOMO-LOMO. In this case, number_of_eigenvalues only refers to the number of stored eigenvalues, not the full spectrum."
      }
841
842
    }, {
      "description": "Multiplicity of the $k$ point (i.e., how many distinct points per cell this expands to after applying all symmetries). This defaults to 1. If expansion is preformed then each point will have weight eigenvalues_kpoints_weights/eigenvalues_kpoints_multiplicity.",
843
      "dtypeStr": "f",
844
      "name": "eigenvalues_kpoints_multiplicity",
845
      "shape": [
846
        "number_of_eigenvalues_kpoints"
847
848
849
850
      ],
      "superNames": [
        "section_eigenvalues"
      ]
851
852
    }, {
      "description": "Weights of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values, should account for symmetry too.",
853
      "dtypeStr": "f",
854
      "name": "eigenvalues_kpoints_weights",
855
856
857
858
859
860
      "shape": [
        "number_of_eigenvalues_kpoints"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
861
862
    }, {
      "description": "Coordinates of the $k$ points (in the basis of the reciprocal lattice vectors) used for the evaluation of the eigenvalues tabulated in eigenvalues_values.",
863
      "dtypeStr": "f",
864
      "name": "eigenvalues_kpoints",
865
      "shape": [
866
867
        "number_of_eigenvalues_kpoints",
        3
868
869
870
871
      ],
      "superNames": [
        "section_eigenvalues"
      ]
872
    }, {
873
      "description": "Occupation of the eigenstates. The corresponding eigenvalues (energy) are given in eigenvalues_values. The coordinates in the reciprocal space are defined in eigenvalues_kpoints.",
874
875
876
      "dtypeStr": "f",
      "name": "eigenvalues_occupation",
      "shape": [
Luca's avatar
Luca committed
877
        "number_of_spin_channels",
878
879
880
881
882
883
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
884
    }, {
885
      "description": "Values of the (electronic-energy) eigenvalues. The coordinates of the corresponding eigenstates in the reciprocal space are defined in eigenvalues_kpoints and their occupations are given in eigenvalues_occupation.",
Luca's avatar
Luca committed
886
887
888
889
890
891
892
893
894
895
896
      "dtypeStr": "f",
      "name": "eigenvalues_values",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ],
      "units": "J"
897
898
    }, {
      "description": "Electronic kinetic energy as defined in XC_method during the self-consistent field (SCF) iterations.",
899
      "dtypeStr": "f",
900
      "name": "electronic_kinetic_energy_scf_iteration",
901
902
903
904
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
905
        "section_scf_iteration"
906
907
      ],
      "units": "J"
908
909
    }, {
      "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
910
      "dtypeStr": "f",
911
      "name": "electronic_kinetic_energy",
912
913
914
915
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
916
        "section_single_configuration_calculation"
917
918
      ],
      "units": "J"
919
    }, {
920
921
922
      "description": "Non-unique string identifying the used electronic structure method. It is not unique in the sense that two calculations with the same electronic_structure_method string may have not been performed with exactly the same method. The allowed strings are given in the [electronic structure method wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/electronic-structure-method).",
      "dtypeStr": "C",
      "name": "electronic_structure_method",
923
924
925
      "repeats": false,
      "shape": [],
      "superNames": [
926
927
        "settings_XC"
      ]
Micael Oliveira's avatar
Micael Oliveira committed
928
929
930
931
932
933
934
    }, {
      "description": "Is the system embedded into a host geometry?.",
      "dtypeStr": "b",
      "name": "embedded_system",
      "repeats": false,
      "shape": [],
      "superNames": [
935
        "configuration_core"
Micael Oliveira's avatar
Micael Oliveira committed
936
      ]
937
    }, {
938
      "description": "Correlation (C) energy calculated with the method described in XC_functional.",
939
940
941
942
943
944
945
946
      "dtypeStr": "f",
      "name": "energy_C",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
947
    }, {
948
      "description": "Stores the change of total energy with respect to the previous self-consistent field (SCF) iteration.",
949
950
951
952
953
      "dtypeStr": "f",
      "name": "energy_change_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
954
        "error_estimate_contribution",
955
956
957
958
        "section_scf_iteration",
        "energy_value"
      ],
      "units": "J"
959
    }, {
960
      "description": "Type of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code), created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
961
      "dtypeStr": "C",
Luca's avatar
Luca committed
962
      "name": "energy_code_independent_kind",
963
964
      "shape": [],
      "superNames": [
Luca's avatar
Luca committed
965
        "section_energy_code_independent"
966
      ]
967
    }, {
968
      "description": "Value of the code-independent total energy (obtained by subtracting a reference energy calculated with the same code). This value is created to be comparable among different codes and numerical settings. Details can be found on the [energy_code_independent wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/energy-code-independent).",
969
      "dtypeStr": "f",
Luca's avatar
Luca committed
970
      "name": "energy_code_independent_value",
971
972
973
      "shape": [],
      "superNames": [
        "energy_total_potential",
Luca's avatar
Luca committed
974
        "section_energy_code_independent"
975
976
      ],
      "units": "J"
977
978
    }, {
      "description": "A value of an energy component per atom, concurring in defining the total energy per atom.",
979
      "kindStr": "type_abstract_document_content",
980
      "name": "energy_component_per_atom",
981
982
983
984
      "shape": [],
      "superNames": [
        "energy_value"
      ]
985
986
    }, {
      "description": "A value of an energy component, expected to be an extensive property.",
987
      "kindStr": "type_abstract_document_content",
988
      "name": "energy_component",
989
990
991
992
      "shape": [],
      "superNames": [
        "energy_value"
      ]
993
994
    }, {
      "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. The array lists the values of the entropy correction for each self-consistent field (SCF) iteration. Defined consistently with XC_method.",
995
996
997
998
999
1000
1001
1002
1003
      "dtypeStr": "f",
      "name": "energy_correction_entropy_scf_iteration",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
1004
1005
    }, {
      "description": "Entropy correction to the potential energy to compensate for the change in occupation so that forces at finite T do not need to keep the change of occupation in account. Defined consistently with XC_method.",
1006
      "dtypeStr": "f",
1007
      "name": "energy_correction_entropy",
1008
1009
1010
1011
1012
1013
1014
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
1015
    }, {
Luca's avatar
Luca committed
1016
      "description": "Correction to the density-density electrostatic energy in the sum of eigenvalues (that uses the mixed density on one side), and the fully consistent density-density electrostatic energy during the self-consistent field (SCF) iterations. Defined consistently with XC_method.",
1017
1018