exciting.nomadmetainfo.json 20.9 KB
Newer Older
1
2
3
4
5
6
7
8
{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the exciting parser, all names are expected to start with exciting",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
9
  "metaInfos": [ {
10
      "description": "kpoints for bandstructure",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
11
      "dtypeStr": "f",
12
      "name": "x_exciting_band_k",
13
14
      "repeats": true,
      "shape": [],
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
15
      "superNames": [
16
        "x_exciting_section_bandstructure"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
17
18
19
      ],
      "units": "m^-1"
    }, {
20
      "description": "Bandstructure energy values",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
21
      "dtypeStr": "f",
22
      "name": "x_exciting_band_value",
23
24
      "repeats": true,
      "shape": [],
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
25
      "superNames": [
26
        "x_exciting_section_bandstructure"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
27
      ],
28
      "units": "J"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
29
    }, {
30
      "description": "Brillouin zone volume",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
31
      "dtypeStr": "f",
32
      "name": "x_exciting_brillouin_zone_volume",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
33
34
      "superNames": [
        "section_system"
35
36
      ],
      "units": "m^-3"
37
38
39
40
41
42
43
44
    }, {
      "description": "exciting IBS force convergence",
      "dtypeStr": "f",
      "name": "x_exciting_IBS_force_convergence_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
45
46
47
    }, {
      "description": "exciting charge convergence",
      "dtypeStr": "f",
48
      "name": "x_exciting_charge_convergence_scf_iteration",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
49
50
51
52
53
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
54
      "description": "Core charge",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
55
      "dtypeStr": "f",
56
      "name": "x_exciting_core_charge",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
57
      "superNames": [
58
        "section_system"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
59
60
      ]
    }, {
61
62
      "description": "Core-electron kinetic energy",
      "dtypeStr": "f",
63
      "name": "x_exciting_core_electron_kinetic_energy_scf_iteration",
64
65
66
67
68
69
70
71
72
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Core-electron kinetic energy final",
      "dtypeStr": "f",
73
      "name": "x_exciting_core_electron_kinetic_energy",
74
75
76
77
78
79
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
80
81
82
    }, {
      "description": "Core leakage",
      "dtypeStr": "f",
83
      "name": "x_exciting_core_leakage_scf_iteration",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
84
85
86
87
88
89
90
91
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "C"
    }, {
      "description": "Core leakage",
      "dtypeStr": "f",
92
      "name": "x_exciting_core_leakage",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
93
94
95
96
97
98
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "C"
    }, {
99
      "description": "Correlation energy",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
100
      "dtypeStr": "f",
101
      "name": "x_exciting_correlation_energy_scf_iteration",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
102
103
      "shape": [],
      "superNames": [
104
        "energy_component",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
105
106
107
        "section_scf_iteration"
      ],
      "units": "J"
108
109
110
    }, {
      "description": "Correlation energy final",
      "dtypeStr": "f",
111
      "name": "x_exciting_correlation_energy",
112
113
114
115
116
117
118
119
120
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Coulomb energy",
      "dtypeStr": "f",
121
      "name": "x_exciting_coulomb_energy_scf_iteration",
122
123
124
125
126
127
128
129
130
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Coulomb energy final",
      "dtypeStr": "f",
131
      "name": "x_exciting_coulomb_energy",
132
133
134
135
136
137
138
139
140
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Coulomb potential energy",
      "dtypeStr": "f",
141
      "name": "x_exciting_coulomb_potential_energy_scf_iteration",
142
143
144
145
146
147
148
149
150
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Coulomb potential energy final",
      "dtypeStr": "f",
151
      "name": "x_exciting_coulomb_potential_energy",
152
153
154
155
156
157
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
158
159
160
    }, {
      "description": "energy value for a dos point",
      "dtypeStr": "f",
161
      "name": "x_exciting_dos_energy",
162
163
164
165
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_value",
166
        "x_exciting_section_dos"
167
168
169
      ],
      "units": "J"
    }, {
170
      "description": "DOS at Fermi energy",
171
      "dtypeStr": "f",
172
      "name": "x_exciting_dos_fermi_scf_iteration",
173
174
      "shape": [],
      "superNames": [
175
        "section_scf_iteration"
176
177
      ],
      "units": "J^-1"
178
179
    }, {
      "description": "DOS at Fermi energy",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
180
      "dtypeStr": "f",
181
      "name": "x_exciting_dos_fermi",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
182
183
      "shape": [],
      "superNames": [
184
        "section_single_configuration_calculation"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
185
      ],
186
      "units": "J^-1"
187
    }, {
188
      "description": "Density of states values",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
189
      "dtypeStr": "f",
190
      "name": "x_exciting_dos_value",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
191
192
193
      "repeats": true,
      "shape": [],
      "superNames": [
194
        "x_exciting_section_dos"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
195
      ],
196
197
198
199
      "units": "J^-1"
    }, {
      "description": "exciting effective potential convergence",
      "dtypeStr": "f",
200
      "name": "x_exciting_effective_potential_convergence_scf_iteration",
201
202
203
204
205
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
206
207
      "description": "Effective potential energy",
      "dtypeStr": "f",
208
      "name": "x_exciting_effective_potential_energy_scf_iteration",
209
210
211
212
213
214
215
216
217
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Effective potential energy final",
      "dtypeStr": "f",
218
      "name": "x_exciting_effective_potential_energy",
219
220
221
222
223
224
225
226
227
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Electron-nuclear energy",
      "dtypeStr": "f",
228
      "name": "x_exciting_electron_nuclear_energy_scf_iteration",
229
230
231
232
233
234
235
236
237
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Electron-nuclear energy final",
      "dtypeStr": "f",
238
      "name": "x_exciting_electron_nuclear_energy",
239
240
241
242
243
244
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
245
246
247
    }, {
      "description": "Electronic charge",
      "dtypeStr": "f",
248
      "name": "x_exciting_electronic_charge",
249
250
251
252
253
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Number of empty states",
254
255
      "dtypeStr": "i",
      "name": "x_exciting_empty_states",
256
257
258
259
260
261
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "exciting energy convergence",
      "dtypeStr": "f",
262
      "name": "x_exciting_energy_convergence_scf_iteration",
263
264
265
266
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
267
268
269
    }, {
      "description": "Exchange energy",
      "dtypeStr": "f",
270
      "name": "x_exciting_exchange_energy_scf_iteration",
271
272
273
274
275
276
277
278
279
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Exchange energy final",
      "dtypeStr": "f",
280
      "name": "x_exciting_exchange_energy",
281
282
283
284
285
286
287
288
289
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Fermi energy",
      "dtypeStr": "f",
290
      "name": "x_exciting_fermi_energy_scf_iteration",
291
292
293
294
295
296
297
298
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Fermi energy final",
      "dtypeStr": "f",
299
      "name": "x_exciting_fermi_energy",
300
301
302
303
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
304
305
306
307
      "units": "J"
    }, {
      "description": "Estimated fundamental gap",
      "dtypeStr": "f",
308
      "name": "x_exciting_gap_scf_iteration",
309
310
311
312
313
314
315
316
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Estimated fundamental gap",
      "dtypeStr": "f",
317
      "name": "x_exciting_gap",
318
319
320
321
322
323
324
325
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "labels of atom",
      "dtypeStr": "C",
326
      "name": "x_exciting_geometry_atom_labels",
327
328
329
330
331
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ]
332
333
334
335
336
337
338
339
340
    },  {
      "description": "number to identify the atoms of a species",
      "dtypeStr": "C",
      "name": "x_exciting_geometry_atom_number",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ]
341
342
343
    }, {
      "description": "x component of atomic position",
      "dtypeStr": "f",
344
      "name": "x_exciting_geometry_atom_positions_x",
345
346
347
348
349
350
351
352
353
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ],
      "units": "m"
    }, {
      "description": "y component of atomic position",
      "dtypeStr": "f",
354
      "name": "x_exciting_geometry_atom_positions_y",
355
356
357
358
359
360
361
362
363
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ],
      "units": "m"
    }, {
      "description": "z component of atomic position",
      "dtypeStr": "f",
364
      "name": "x_exciting_geometry_atom_positions_z",
365
366
367
368
369
370
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_system"
      ],
      "units": "m"
371
    }, {
372
373
      "description": "x component of lattice vector",
      "dtypeStr": "f",
374
      "name": "x_exciting_geometry_lattice_vector_x",
375
376
      "shape": [],
      "superNames": [
377
        "x_exciting_section_lattice_vectors"
378
379
380
381
382
      ],
      "units": "m"
    }, {
      "description": "y component of lattice vector",
      "dtypeStr": "f",
383
      "name": "x_exciting_geometry_lattice_vector_y",
384
385
      "shape": [],
      "superNames": [
386
        "x_exciting_section_lattice_vectors"
387
388
389
390
391
      ],
      "units": "m"
    }, {
      "description": "z component of lattice vector",
      "dtypeStr": "f",
392
      "name": "x_exciting_geometry_lattice_vector_z",
393
394
      "shape": [],
      "superNames": [
395
        "x_exciting_section_lattice_vectors"
396
397
      ],
      "units": "m"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
398
399
400
    }, {
      "description": "x component of reciprocal lattice vector",
      "dtypeStr": "f",
401
      "name": "x_exciting_geometry_reciprocal_lattice_vector_x",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
402
403
      "shape": [],
      "superNames": [
404
        "x_exciting_section_reciprocal_lattice_vectors"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
405
406
407
408
409
      ],
      "units": "m^-1"
    }, {
      "description": "y component of reciprocal lattice vector",
      "dtypeStr": "f",
410
      "name": "x_exciting_geometry_reciprocal_lattice_vector_y",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
411
412
      "shape": [],
      "superNames": [
413
        "x_exciting_section_reciprocal_lattice_vectors"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
414
415
416
417
418
      ],
      "units": "m^-1"
    }, {
      "description": "z component of reciprocal lattice vector",
      "dtypeStr": "f",
419
      "name": "x_exciting_geometry_reciprocal_lattice_vector_z",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
420
421
      "shape": [],
      "superNames": [
422
        "x_exciting_section_reciprocal_lattice_vectors"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
423
424
      ],
      "units": "m^-1"
425
426
427
    }, {
      "description": "Maximum length of |G|",
      "dtypeStr": "f",
428
      "name": "x_exciting_gmaxvr",
429
430
431
432
433
434
      "superNames": [
        "section_system"
      ],
      "units": "m^-1"
    }, {
      "description": "G-vector grid size x",
435
436
      "dtypeStr": "i",
      "name": "x_exciting_gvector_size_x",
437
438
439
440
441
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "G-vector grid size y",
442
443
      "dtypeStr": "i",
      "name": "x_exciting_gvector_size_y",
444
445
446
447
448
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "G-vector grid size z",
449
450
      "dtypeStr": "i",
      "name": "x_exciting_gvector_size_z",
451
452
453
454
455
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "G-vector total",
456
457
      "dtypeStr": "i",
      "name": "x_exciting_gvector_total",
458
459
460
461
462
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Maximum Hamiltonian size",
463
464
      "dtypeStr": "i",
      "name": "x_exciting_hamiltonian_size",
465
466
467
      "superNames": [
        "section_system"
      ]
468
469
470
    }, {
      "description": "Hartree energy",
      "dtypeStr": "f",
471
      "name": "x_exciting_hartree_energy_scf_iteration",
472
473
474
475
476
477
478
479
480
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Hartree energy final",
      "dtypeStr": "f",
481
      "name": "x_exciting_hartree_energy",
482
483
484
485
486
487
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
488
489
490
    }, {
      "description": "Interstitial charge",
      "dtypeStr": "f",
491
      "name": "x_exciting_interstitial_charge_scf_iteration",
492
493
494
495
496
497
498
499
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "C"
    }, {
      "description": "Interstitial charge",
      "dtypeStr": "f",
500
      "name": "x_exciting_interstitial_charge",
501
502
503
504
505
506
507
508
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "C"
    }, {
      "description": "K-points offset x component",
      "dtypeStr": "f",
509
      "name": "x_exciting_kpoint_offset_x",
510
511
512
513
514
515
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "K-points offset y component",
      "dtypeStr": "f",
516
      "name": "x_exciting_kpoint_offset_y",
517
518
519
520
521
522
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "K-points offset z component",
      "dtypeStr": "f",
523
      "name": "x_exciting_kpoint_offset_z",
524
525
526
527
528
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Angular momentum cut-off for the APW functions",
529
530
      "dtypeStr": "i",
      "name": "x_exciting_lmaxapw",
531
532
533
534
535
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Total number of local-orbitals",
536
537
      "dtypeStr": "i",
      "name": "x_exciting_lo",
538
539
540
      "superNames": [
        "section_system"
      ]
541
542
543
    }, {
      "description": "Madelung energy",
      "dtypeStr": "f",
544
      "name": "x_exciting_madelung_energy_scf_iteration",
545
546
547
548
549
550
551
552
553
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Madelung energy final",
      "dtypeStr": "f",
554
      "name": "x_exciting_madelung_energy",
555
556
557
558
559
560
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
561
562
563
    }, {
      "description": "muffin-tin points",
      "dtypeStr": "i",
564
      "name": "x_exciting_muffin_tin_points",
565
566
567
568
569
570
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "muffin-tin radius",
      "dtypeStr": "f",
571
      "name": "x_exciting_muffin_tin_radius",
572
573
574
575
576
577
578
      "superNames": [
        "section_system"
      ],
      "units": "m"
    }, {
      "description": "Nuclear charge",
      "dtypeStr": "f",
579
      "name": "x_exciting_nuclear_charge",
580
581
582
      "superNames": [
        "section_system"
      ]
583
584
585
    }, {
      "description": "Nuclear-nuclear energy",
      "dtypeStr": "f",
586
      "name": "x_exciting_nuclear_nuclear_energy_scf_iteration",
587
588
589
590
591
592
593
594
595
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Nuclear-nuclear energy final",
      "dtypeStr": "f",
596
      "name": "x_exciting_nuclear_nuclear_energy",
597
598
599
600
601
602
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
603
    }, {
604
      "description": "number k-points x",
605
606
      "dtypeStr": "i",
      "name": "x_exciting_number_kpoint_x",
607
      "superNames": [
608
        "section_system"
609
      ]
610
611
    }, {
      "description": "number k-points y",
612
613
      "dtypeStr": "i",
      "name": "x_exciting_number_kpoint_y",
614
615
616
617
618
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "number k-points z",
619
620
      "dtypeStr": "i",
      "name": "x_exciting_number_kpoint_z",
621
622
623
624
625
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "number k-points",
626
627
      "dtypeStr": "i",
      "name": "x_exciting_number_kpoints",
628
629
630
631
632
633
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Mixing type for potential",
      "dtypeStr": "C",
634
      "name": "x_exciting_potential_mixing",
635
636
637
638
639
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Maximum number of plane-waves",
640
641
      "dtypeStr": "i",
      "name": "x_exciting_pw",
642
643
644
645
646
647
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Radius MT * Gmax",
      "dtypeStr": "f",
648
      "name": "x_exciting_rgkmax",
649
650
651
652
      "superNames": [
        "section_system"
      ],
      "units": "m"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
653
654
655
    }, {
      "description": "bandstructure values",
      "kindStr": "type_section",
656
      "name": "x_exciting_section_bandstructure",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
657
658
659
      "superNames": [
        "section_single_configuration_calculation"
      ]
660
661
662
    }, {
      "description": "dos values",
      "kindStr": "type_section",
663
      "name": "x_exciting_section_dos",
664
665
666
      "superNames": [
        "section_single_configuration_calculation"
      ]
667
668
669
    }, {
      "description": "lattice vectors",
      "kindStr": "type_section",
670
      "name": "x_exciting_section_lattice_vectors",
671
      "superNames": [
672
        "section_system"
673
      ]
674
    }, {
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
675
676
      "description": "reciprocal lattice vectors",
      "kindStr": "type_section",
677
      "name": "x_exciting_section_reciprocal_lattice_vectors",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
678
679
680
      "superNames": [
        "section_system"
      ]
681
682
683
684
685
686
687
688
689
690
691
692
693
    }, {
      "description": "Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The first index runs over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice vectors.",
      "dtypeStr": "f",
      "name": "simulation_reciprocal_cell",
      "repeats": false,
      "shape": [
        3,
        3
      ],
      "superNames": [
        "configuration_core"
      ],
      "units": "m"
694
695
696
    }, {
      "description": "Smearing scheme for KS occupancies",
      "dtypeStr": "C",
697
      "name": "x_exciting_smearing_type",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
698
699
      "superNames": [
        "section_system"
700
      ]
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
701
    }, {
702
703
      "description": "Smearing width for KS occupancies",
      "dtypeStr": "f",
704
      "name": "x_exciting_smearing_width",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
705
706
707
      "superNames": [
        "section_system"
      ]
708
709
710
    }, {
      "description": "scf iteration time",
      "dtypeStr": "f",
711
      "name": "x_exciting_time_scf_iteration",
712
713
714
715
716
717
718
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Total charge in muffin-tins",
      "dtypeStr": "f",
719
      "name": "x_exciting_total_MT_charge_scf_iteration",
720
721
722
723
724
725
726
727
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ],
      "units": "C"
    }, {
      "description": "Total charge in muffin-tins",
      "dtypeStr": "f",
728
      "name": "x_exciting_total_MT_charge",
729
730
731
732
733
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ],
      "units": "C"
734
735
736
    }, {
      "description": "unit cell volume",
      "dtypeStr": "f",
737
      "name": "x_exciting_unit_cell_volume",
738
      "superNames": [
739
        "section_system"
740
      ],
741
      "units": "m^3"
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
742
    }, {
743
744
      "description": "Valence charge",
      "dtypeStr": "f",
745
      "name": "x_exciting_valence_charge",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
746
747
748
749
      "superNames": [
        "section_system"
      ]
    }, {
750
      "description": "Total number of valence states",
751
752
      "dtypeStr": "i",
      "name": "x_exciting_valence_states",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
753
754
      "superNames": [
        "section_system"
755
      ]
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
756
    }, {
757
      "description": "Effective Wigner radius",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
758
      "dtypeStr": "f",
759
      "name": "x_exciting_wigner_radius",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
760
761
762
763
      "superNames": [
        "section_system"
      ],
      "units": "m"
764
765
766
767
768
769
770
    }, {
      "description": "index for exciting functional",
      "kindStr": "type_section",
      "name": "x_exciting_section_xc",
      "superNames": [
        "section_system"
      ]
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
771
    }, {
772
773
      "description": "index for exciting functional",
      "dtypeStr": "i",
774
      "name": "x_exciting_xc_functional",
Pardini, Lorenzo (lopa)'s avatar
Pardini, Lorenzo (lopa) committed
775
      "superNames": [
776
        "x_exciting_section_xc"
777
      ]
778
779
780
    }, {
      "description": "XC potential",
      "dtypeStr": "f",
781
      "name": "x_exciting_XC_potential_scf_iteration",
782
783
784
785
786
787
788
789
790
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "XC potential final",
      "dtypeStr": "f",
791
      "name": "x_exciting_XC_potential",
792
793
794
795
796
797
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
798
    }]
799
}