atomes
1.1.14
atomes: an atomic scale modeling tool box
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cp2k_pot.c
Go to the documentation of this file.
1
/* This file is part of the 'atomes' software
2
3
'atomes' is free software: you can redistribute it and/or modify it under the terms
4
of the GNU Affero General Public License as published by the Free Software Foundation,
5
either version 3 of the License, or (at your option) any later version.
6
7
'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8
without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9
See the GNU General Public License for more details.
10
11
You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12
If not, see <https://www.gnu.org/licenses/>
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14
Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
15
22
/*
23
* This file: 'cp2k_pot.c'
24
*
25
* Contains:
26
*
27
28
- CP2K potentials, as distributed with CP2K v9.1
29
30
This file contains 3 tables:
31
32
pot_elem -> the list of chemical elements
33
pot_keys -> the list of keywords
34
cp2k_pot -> finally the complete potential
35
36
*/
37
38
#include "
global.h
"
39
40
char
*
pot_elem
[421] = {
"H"
,
41
"He"
,
42
"Li"
,
43
"Be"
,
44
"B"
,
45
"C"
,
46
"N"
,
47
"O"
,
48
"F"
,
49
"Ne"
,
50
"Na"
,
51
"Mg"
,
52
"Mg"
,
53
"Al"
,
54
"Si"
,
55
"P"
,
56
"S"
,
57
"Cl"
,
58
"Ar"
,
59
"K"
,
60
"Ca"
,
61
"Sc"
,
62
"Ti"
,
63
"V"
,
64
"Cr"
,
65
"Mn"
,
66
"Fe"
,
67
"Co"
,
68
"Ni"
,
69
"Cu"
,
70
"Cu"
,
71
"Zn"
,
72
"Zn"
,
73
"Ga"
,
74
"Ga"
,
75
"Ge"
,
76
"As"
,
77
"Se"
,
78
"Br"
,
79
"Kr"
,
80
"Rb"
,
81
"Sr"
,
82
"Y"
,
83
"Zr"
,
84
"Mo"
,
85
"Ru"
,
86
"Rh"
,
87
"Pd"
,
88
"Ag"
,
89
"Ag"
,
90
"In"
,
91
"In"
,
92
"Sb"
,
93
"Te"
,
94
"I"
,
95
"Xe"
,
96
"Cs"
,
97
"Ba"
,
98
"Ba"
,
99
"Ce"
,
100
"Gd"
,
101
"W"
,
102
"Au"
,
103
"Au"
,
104
"Pb"
,
105
"Bi"
,
106
"Bi"
,
107
"H"
,
108
"He"
,
109
"Li"
,
110
"Be"
,
111
"B"
,
112
"C"
,
113
"N"
,
114
"O"
,
115
"F"
,
116
"Ne"
,
117
"Na"
,
118
"Na"
,
119
"Mg"
,
120
"Al"
,
121
"Si"
,
122
"P"
,
123
"S"
,
124
"Cl"
,
125
"Ar"
,
126
"K"
,
127
"Ca"
,
128
"Sc"
,
129
"Ti"
,
130
"V"
,
131
"Cr"
,
132
"Mn"
,
133
"Fe"
,
134
"Co"
,
135
"Ni"
,
136
"Cu"
,
137
"Zn"
,
138
"Ga"
,
139
"Ge"
,
140
"As"
,
141
"Se"
,
142
"Br"
,
143
"Kr"
,
144
"Zr"
,
145
"Ru"
,
146
"Te"
,
147
"Cs"
,
148
"Cs"
,
149
"Au"
,
150
"H"
,
151
"C"
,
152
"N"
,
153
"O"
,
154
"F"
,
155
"P"
,
156
"Ar"
,
157
"H"
,
158
"C"
,
159
"N"
,
160
"O"
,
161
"H"
,
162
"He"
,
163
"Li"
,
164
"Li"
,
165
"Be"
,
166
"Be"
,
167
"B"
,
168
"C"
,
169
"N"
,
170
"O"
,
171
"F"
,
172
"Ne"
,
173
"Na"
,
174
"Na"
,
175
"Mg"
,
176
"Mg"
,
177
"Al"
,
178
"Si"
,
179
"P"
,
180
"S"
,
181
"Cl"
,
182
"Ar"
,
183
"K"
,
184
"K"
,
185
"Ca"
,
186
"Ca"
,
187
"Sc"
,
188
"Sc"
,
189
"Ti"
,
190
"Ti"
,
191
"V"
,
192
"V"
,
193
"Cr"
,
194
"Cr"
,
195
"Mn"
,
196
"Mn"
,
197
"Fe"
,
198
"Fe"
,
199
"Co"
,
200
"Co"
,
201
"Ni"
,
202
"Ni"
,
203
"Cu"
,
204
"Cu"
,
205
"Cu"
,
206
"Zn"
,
207
"Zn"
,
208
"Zn"
,
209
"Ga"
,
210
"Ga"
,
211
"Ge"
,
212
"As"
,
213
"Se"
,
214
"Br"
,
215
"Kr"
,
216
"Rb"
,
217
"Rb"
,
218
"Sr"
,
219
"Sr"
,
220
"Y"
,
221
"Y"
,
222
"Zr"
,
223
"Zr"
,
224
"Nb"
,
225
"Nb"
,
226
"Mo"
,
227
"Mo"
,
228
"Tc"
,
229
"Tc"
,
230
"Ru"
,
231
"Ru"
,
232
"Rh"
,
233
"Rh"
,
234
"Pd"
,
235
"Pd"
,
236
"Ag"
,
237
"Ag"
,
238
"Ag"
,
239
"Cd"
,
240
"Cd"
,
241
"In"
,
242
"In"
,
243
"Sn"
,
244
"Sb"
,
245
"Te"
,
246
"I"
,
247
"Xe"
,
248
"Cs"
,
249
"Cs"
,
250
"Ba"
,
251
"Ba"
,
252
"La"
,
253
"Ce"
,
254
"Pr"
,
255
"Nd"
,
256
"Pm"
,
257
"Sm"
,
258
"Eu"
,
259
"Gd"
,
260
"Tb"
,
261
"Dy"
,
262
"Ho"
,
263
"Er"
,
264
"Tm"
,
265
"Yb"
,
266
"Lu"
,
267
"Hf"
,
268
"Ta"
,
269
"Ta"
,
270
"W"
,
271
"W"
,
272
"Re"
,
273
"Re"
,
274
"Os"
,
275
"Os"
,
276
"Ir"
,
277
"Ir"
,
278
"Pt"
,
279
"Pt"
,
280
"Au"
,
281
"Au"
,
282
"Au"
,
283
"Hg"
,
284
"Hg"
,
285
"Tl"
,
286
"Tl"
,
287
"Pb"
,
288
"Bi"
,
289
"Po"
,
290
"At"
,
291
"Rn"
,
292
"H"
,
293
"He"
,
294
"Li"
,
295
"Be"
,
296
"B"
,
297
"C"
,
298
"N"
,
299
"O"
,
300
"F"
,
301
"Ne"
,
302
"Na"
,
303
"Mg"
,
304
"Mg"
,
305
"Al"
,
306
"Si"
,
307
"P"
,
308
"S"
,
309
"Cl"
,
310
"Ar"
,
311
"K"
,
312
"Ca"
,
313
"Sc"
,
314
"Ti"
,
315
"V"
,
316
"Cr"
,
317
"Mn"
,
318
"Fe"
,
319
"Co"
,
320
"Ni"
,
321
"Cu"
,
322
"Cu"
,
323
"Zn"
,
324
"Zn"
,
325
"Ga"
,
326
"Ga"
,
327
"Ge"
,
328
"As"
,
329
"Se"
,
330
"Br"
,
331
"Kr"
,
332
"Rb"
,
333
"Sr"
,
334
"Y"
,
335
"Zr"
,
336
"Nb"
,
337
"Mo"
,
338
"Tc"
,
339
"Ru"
,
340
"Ru"
,
341
"Rh"
,
342
"Rh"
,
343
"Pd"
,
344
"Pd"
,
345
"Ag"
,
346
"Ag"
,
347
"Cd"
,
348
"In"
,
349
"In"
,
350
"Sn"
,
351
"Sb"
,
352
"Te"
,
353
"I"
,
354
"Xe"
,
355
"Cs"
,
356
"Ba"
,
357
"La"
,
358
"Ce"
,
359
"Ce"
,
360
"Pr"
,
361
"Nd"
,
362
"Pm"
,
363
"Sm"
,
364
"Eu"
,
365
"Gd"
,
366
"Tb"
,
367
"Dy"
,
368
"Ho"
,
369
"Er"
,
370
"Tm"
,
371
"Yb"
,
372
"Lu"
,
373
"Hf"
,
374
"Ta"
,
375
"Ta"
,
376
"W"
,
377
"W"
,
378
"Re"
,
379
"Re"
,
380
"Os"
,
381
"Os"
,
382
"Ir"
,
383
"Ir"
,
384
"Pt"
,
385
"Pt"
,
386
"Au"
,
387
"Au"
,
388
"Hg"
,
389
"Tl"
,
390
"Tl"
,
391
"Pb"
,
392
"Pb"
,
393
"Bi"
,
394
"Bi"
,
395
"Po"
,
396
"At"
,
397
"Rn"
,
398
"U"
,
399
"B"
,
400
"H"
,
401
"B"
,
402
"C"
,
403
"N"
,
404
"O"
,
405
"F"
,
406
"P"
,
407
"S"
,
408
"Cl"
,
409
"H"
,
410
"C"
,
411
"N"
,
412
"O"
,
413
"Al"
,
414
"B"
,
415
"C"
,
416
"Cl"
,
417
"F"
,
418
"H"
,
419
"N"
,
420
"O"
,
421
"P"
,
422
"S"
,
423
"Si"
,
424
"H"
,
425
"He"
,
426
"Li"
,
427
"Be"
,
428
"B"
,
429
"C"
,
430
"N"
,
431
"O"
,
432
"F"
,
433
"Ne"
,
434
"Na"
,
435
"Mg"
,
436
"Al"
,
437
"Si"
,
438
"P"
,
439
"S"
,
440
"Cl"
,
441
"Ar"
,
442
"K"
,
443
"Ca"
,
444
"Sc"
,
445
"Ti"
,
446
"V"
,
447
"Cr"
,
448
"Mn"
,
449
"Fe"
,
450
"Co"
,
451
"Ni"
,
452
"Cu"
,
453
"Zn"
,
454
"Ga"
,
455
"Ge"
,
456
"As"
,
457
"Se"
,
458
"Br"
,
459
"Kr"
,
460
"I"
};
461
462
char
*
pot_keys
[421] = {
"GTH-BLYP"
,
463
"GTH-BLYP"
,
464
"GTH-BLYP"
,
465
"GTH-BLYP"
,
466
"GTH-BLYP"
,
467
"GTH-BLYP"
,
468
"GTH-BLYP"
,
469
"GTH-BLYP"
,
470
"GTH-BLYP"
,
471
"GTH-BLYP"
,
472
"GTH-BLYP"
,
473
"GTH-BLYP"
,
474
"GTH-BLYP-q2"
,
475
"GTH-BLYP"
,
476
"GTH-BLYP"
,
477
"GTH-BLYP"
,
478
"GTH-BLYP"
,
479
"GTH-BLYP"
,
480
"GTH-BLYP"
,
481
"GTH-BLYP"
,
482
"GTH-BLYP"
,
483
"GTH-BLYP"
,
484
"GTH-BLYP"
,
485
"GTH-BLYP"
,
486
"GTH-BLYP"
,
487
"GTH-BLYP"
,
488
"GTH-BLYP"
,
489
"GTH-BLYP"
,
490
"GTH-BLYP"
,
491
"GTH-BLYP"
,
492
"GTH-BLYP-q19"
,
493
"GTH-BLYP"
,
494
"GTH-BLYP-q20"
,
495
"GTH-BLYP"
,
496
"GTH-BLYP-q3"
,
497
"GTH-BLYP"
,
498
"GTH-BLYP"
,
499
"GTH-BLYP"
,
500
"GTH-BLYP"
,
501
"GTH-BLYP"
,
502
"GTH-BLYP-q9"
,
503
"GTH-BLYP"
,
504
"GTH-BLYP"
,
505
"GTH-BLYP"
,
506
"GTH-BLYP"
,
507
"GTH-BLYP"
,
508
"GTH-BLYP"
,
509
"GTH-BLYP"
,
510
"GTH-BLYP"
,
511
"GTH-BLYP-q19"
,
512
"GTH-BLYP"
,
513
"GTH-BLYP-q3"
,
514
"GTH-BLYP"
,
515
"GTH-BLYP"
,
516
"GTH-BLYP"
,
517
"GTH-BLYP-q8"
,
518
"GTH-BLYP-q9"
,
519
"GTH-BLYP"
,
520
"GTH-BLYP-q2"
,
521
"GTH-BLYP"
,
522
"GTH-BLYP"
,
523
"GTH-BLYP"
,
524
"GTH-BLYP"
,
525
"GTH-BLYP-q19"
,
526
"GTH-BLYP-q4"
,
527
"GTH-BLYP-q15"
,
528
"GTH-BLYP"
,
529
"GTH-BP"
,
530
"GTH-BP"
,
531
"GTH-BP"
,
532
"GTH-BP"
,
533
"GTH-BP"
,
534
"GTH-BP"
,
535
"GTH-BP"
,
536
"GTH-BP"
,
537
"GTH-BP"
,
538
"GTH-BP"
,
539
"GTH-BP-q1"
,
540
"GTH-BP"
,
541
"GTH-BP"
,
542
"GTH-BP"
,
543
"GTH-BP"
,
544
"GTH-BP"
,
545
"GTH-BP"
,
546
"GTH-BP"
,
547
"GTH-BP"
,
548
"GTH-BP"
,
549
"GTH-BP"
,
550
"GTH-BP"
,
551
"GTH-BP"
,
552
"GTH-BP"
,
553
"GTH-BP"
,
554
"GTH-BP"
,
555
"GTH-BP"
,
556
"GTH-BP"
,
557
"GTH-BP"
,
558
"GTH-BP"
,
559
"GTH-BP"
,
560
"GTH-BP"
,
561
"GTH-BP"
,
562
"GTH-BP"
,
563
"GTH-BP"
,
564
"GTH-BP"
,
565
"GTH-BP"
,
566
"GTH-BP"
,
567
"GTH-BP"
,
568
"GTH-BP"
,
569
"GTH-BP-q1"
,
570
"GTH-BP"
,
571
"GTH-BP-q11"
,
572
"GTH-HCTH120"
,
573
"GTH-HCTH120"
,
574
"GTH-HCTH120"
,
575
"GTH-HCTH120"
,
576
"GTH-HCTH120"
,
577
"GTH-HCTH120"
,
578
"GTH-HCTH120"
,
579
"GTH-HCTH407"
,
580
"GTH-HCTH407"
,
581
"GTH-HCTH407"
,
582
"GTH-HCTH407"
,
583
"GTH-LDA"
,
584
"GTH-LDA"
,
585
"GTH-LDA-q1"
,
586
"GTH-LDA"
,
587
"GTH-LDA-q2"
,
588
"GTH-LDA"
,
589
"GTH-LDA"
,
590
"GTH-LDA"
,
591
"GTH-LDA"
,
592
"GTH-LDA"
,
593
"GTH-LDA"
,
594
"GTH-LDA"
,
595
"GTH-LDA-q1"
,
596
"GTH-LDA"
,
597
"GTH-LDA"
,
598
"GTH-LDA-q2"
,
599
"GTH-LDA"
,
600
"GTH-LDA"
,
601
"GTH-LDA"
,
602
"GTH-LDA"
,
603
"GTH-LDA"
,
604
"GTH-LDA"
,
605
"GTH-LDA-q1"
,
606
"GTH-LDA"
,
607
"GTH-LDA"
,
608
"GTH-LDA-q2"
,
609
"GTH-LDA"
,
610
"GTH-LDA-q3"
,
611
"GTH-LDA"
,
612
"GTH-LDA-q4"
,
613
"GTH-LDA"
,
614
"GTH-LDA-q5"
,
615
"GTH-LDA"
,
616
"GTH-LDA-q6"
,
617
"GTH-LDA"
,
618
"GTH-LDA-q7"
,
619
"GTH-LDA"
,
620
"GTH-LDA-q8"
,
621
"GTH-LDA"
,
622
"GTH-LDA-q9"
,
623
"GTH-LDA-q10"
,
624
"GTH-LDA"
,
625
"GTH-LDA-q1"
,
626
"GTH-LDA"
,
627
"GTH-LDA-q19"
,
628
"GTH-LDA"
,
629
"GTH-LDA-q2"
,
630
"GTH-LDA-q20"
,
631
"GTH-LDA"
,
632
"GTH-LDA-q3"
,
633
"GTH-LDA"
,
634
"GTH-LDA"
,
635
"GTH-LDA"
,
636
"GTH-LDA"
,
637
"GTH-LDA"
,
638
"GTH-LDA-q1"
,
639
"GTH-LDA"
,
640
"GTH-LDA"
,
641
"GTH-LDA-q2"
,
642
"GTH-LDA"
,
643
"GTH-LDA-q3"
,
644
"GTH-LDA"
,
645
"GTH-LDA-q4"
,
646
"GTH-LDA"
,
647
"GTH-LDA-q5"
,
648
"GTH-LDA"
,
649
"GTH-LDA-q6"
,
650
"GTH-LDA"
,
651
"GTH-LDA-q7"
,
652
"GTH-LDA"
,
653
"GTH-LDA-q8"
,
654
"GTH-LDA"
,
655
"GTH-LDA-q9"
,
656
"GTH-LDA-q10"
,
657
"GTH-LDA"
,
658
"GTH-LDA-q1"
,
659
"GTH-LDA"
,
660
"GTH-LDA-q19"
,
661
"GTH-LDA"
,
662
"GTH-LDA-q2"
,
663
"GTH-LDA"
,
664
"GTH-LDA-q3"
,
665
"GTH-LDA"
,
666
"GTH-LDA"
,
667
"GTH-LDA"
,
668
"GTH-LDA"
,
669
"GTH-LDA"
,
670
"GTH-LDA-q1"
,
671
"GTH-LDA"
,
672
"GTH-LDA"
,
673
"GTH-LDA-q2"
,
674
"GTH-LDA"
,
675
"GTH-LDA"
,
676
"GTH-LDA"
,
677
"GTH-LDA"
,
678
"GTH-LDA"
,
679
"GTH-LDA"
,
680
"GTH-LDA"
,
681
"GTH-LDA"
,
682
"GTH-LDA"
,
683
"GTH-LDA"
,
684
"GTH-LDA"
,
685
"GTH-LDA"
,
686
"GTH-LDA"
,
687
"GTH-LDA"
,
688
"GTH-LDA"
,
689
"GTH-LDA"
,
690
"GTH-LDA"
,
691
"GTH-LDA-q5"
,
692
"GTH-LDA"
,
693
"GTH-LDA-q6"
,
694
"GTH-LDA"
,
695
"GTH-LDA-q7"
,
696
"GTH-LDA"
,
697
"GTH-LDA-q8"
,
698
"GTH-LDA"
,
699
"GTH-LDA-q9"
,
700
"GTH-LDA-q10"
,
701
"GTH-LDA"
,
702
"GTH-LDA-q1"
,
703
"GTH-LDA"
,
704
"GTH-LDA-q19"
,
705
"GTH-LDA"
,
706
"GTH-LDA-q2"
,
707
"GTH-LDA"
,
708
"GTH-LDA-q3"
,
709
"GTH-LDA"
,
710
"GTH-LDA"
,
711
"GTH-LDA"
,
712
"GTH-LDA"
,
713
"GTH-LDA"
,
714
"GTH-PBE"
,
715
"GTH-PBE"
,
716
"GTH-PBE"
,
717
"GTH-PBE"
,
718
"GTH-PBE"
,
719
"GTH-PBE"
,
720
"GTH-PBE"
,
721
"GTH-PBE"
,
722
"GTH-PBE"
,
723
"GTH-PBE"
,
724
"GTH-PBE"
,
725
"GTH-PBE"
,
726
"GTH-PBE-q2"
,
727
"GTH-PBE"
,
728
"GTH-PBE"
,
729
"GTH-PBE"
,
730
"GTH-PBE"
,
731
"GTH-PBE"
,
732
"GTH-PBE"
,
733
"GTH-PBE"
,
734
"GTH-PBE"
,
735
"GTH-PBE"
,
736
"GTH-PBE"
,
737
"GTH-PBE"
,
738
"GTH-PBE"
,
739
"GTH-PBE"
,
740
"GTH-PBE"
,
741
"GTH-PBE"
,
742
"GTH-PBE"
,
743
"GTH-PBE"
,
744
"GTH-PBE-q19"
,
745
"GTH-PBE"
,
746
"GTH-PBE-q20"
,
747
"GTH-PBE"
,
748
"GTH-PBE-q3"
,
749
"GTH-PBE"
,
750
"GTH-PBE"
,
751
"GTH-PBE"
,
752
"GTH-PBE"
,
753
"GTH-PBE"
,
754
"GTH-PBE"
,
755
"GTH-PBE"
,
756
"GTH-PBE"
,
757
"GTH-PBE"
,
758
"GTH-PBE"
,
759
"GTH-PBE"
,
760
"GTH-PBE"
,
761
"GTH-PBE"
,
762
"GTH-PBE-q8"
,
763
"GTH-PBE"
,
764
"GTH-PBE-q9"
,
765
"GTH-PBE-q10"
,
766
"GTH-PBE"
,
767
"GTH-PBE"
,
768
"GTH-PBE-q19"
,
769
"GTH-PBE"
,
770
"GTH-PBE"
,
771
"GTH-PBE-q3"
,
772
"GTH-PBE"
,
773
"GTH-PBE"
,
774
"GTH-PBE"
,
775
"GTH-PBE"
,
776
"GTH-PBE"
,
777
"GTH-PBE"
,
778
"GTH-PBE"
,
779
"GTH-PBE"
,
780
"GTH-PBE"
,
781
"GTH-PBE-q30"
,
782
"GTH-PBE"
,
783
"GTH-PBE"
,
784
"GTH-PBE"
,
785
"GTH-PBE"
,
786
"GTH-PBE"
,
787
"GTH-PBE"
,
788
"GTH-PBE"
,
789
"GTH-PBE"
,
790
"GTH-PBE"
,
791
"GTH-PBE"
,
792
"GTH-PBE"
,
793
"GTH-PBE"
,
794
"GTH-PBE"
,
795
"GTH-PBE"
,
796
"GTH-PBE"
,
797
"GTH-PBE-q5"
,
798
"GTH-PBE"
,
799
"GTH-PBE-q6"
,
800
"GTH-PBE"
,
801
"GTH-PBE-q7"
,
802
"GTH-PBE"
,
803
"GTH-PBE-q8"
,
804
"GTH-PBE"
,
805
"GTH-PBE-q9"
,
806
"GTH-PBE-q10"
,
807
"GTH-PBE"
,
808
"GTH-PBE"
,
809
"GTH-PBE-q19"
,
810
"GTH-PBE"
,
811
"GTH-PBE"
,
812
"GTH-PBE-q3"
,
813
"GTH-PBE-q14"
,
814
"GTH-PBE"
,
815
"GTH-PBE-q15"
,
816
"GTH-PBE"
,
817
"GTH-PBE"
,
818
"GTH-PBE"
,
819
"GTH-PBE"
,
820
"GTH-PBE-q14"
,
821
"GTH-PBESol"
,
822
"GTH-OLYP"
,
823
"GTH-OLYP-q3"
,
824
"GTH-OLYP-q4"
,
825
"GTH-OLYP-q5"
,
826
"GTH-OLYP"
,
827
"GTH-OLYP-q7"
,
828
"GTH-OLYP-q5"
,
829
"GTH-OLYP-q6"
,
830
"GTH-OLYP-q7"
,
831
"GTH-HF"
,
832
"GTH-HF"
,
833
"GTH-HF"
,
834
"GTH-HF"
,
835
"GTH-NLCC-PBE"
,
836
"GTH-NLCC-PBE"
,
837
"GTH-NLCC-PBE"
,
838
"GTH-NLCC-PBE"
,
839
"GTH-NLCC-PBE"
,
840
"GTH-NLCC-PBE"
,
841
"GTH-NLCC-PBE"
,
842
"GTH-NLCC-PBE"
,
843
"GTH-NLCC-PBE"
,
844
"GTH-NLCC-PBE"
,
845
"GTH-NLCC-PBE"
,
846
"ALL"
,
847
"ALL"
,
848
"ALL"
,
849
"ALL"
,
850
"ALL"
,
851
"ALL"
,
852
"ALL"
,
853
"ALL"
,
854
"ALL"
,
855
"ALL"
,
856
"ALL"
,
857
"ALL"
,
858
"ALL"
,
859
"ALL"
,
860
"ALL"
,
861
"ALL"
,
862
"ALL"
,
863
"ALL"
,
864
"ALL"
,
865
"ALL"
,
866
"ALL"
,
867
"ALL"
,
868
"ALL"
,
869
"ALL"
,
870
"ALL"
,
871
"ALL"
,
872
"ALL"
,
873
"ALL"
,
874
"ALL"
,
875
"ALL"
,
876
"ALL"
,
877
"ALL"
,
878
"ALL"
,
879
"ALL"
,
880
"ALL"
,
881
"ALL"
,
882
"ALL"
};
883
884
char
*
cp2k_pot
[421] = {
"\n"
885
"H GTH-BLYP-q1 GTH-BLYP\n"
886
" 1\n"
887
" 0.20000000 2 -4.19596147 0.73049821\n"
888
" 0\n"
889
"#"
,
"\n"
890
"He GTH-BLYP-q2 GTH-BLYP\n"
891
" 2\n"
892
" 0.20000000 2 -9.14737128 1.71197792\n"
893
" 0\n"
894
"#"
,
"\n"
895
"Li GTH-BLYP-q3 GTH-BLYP\n"
896
" 3\n"
897
" 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957\n"
898
" 0\n"
899
"#"
,
"\n"
900
"Be GTH-BLYP-q4 GTH-BLYP\n"
901
" 4\n"
902
" 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474\n"
903
" 0\n"
904
"#"
,
"\n"
905
"B GTH-BLYP-q3 GTH-BLYP\n"
906
" 2 1\n"
907
" 0.42407181 2 -6.10890761 0.98586957\n"
908
" 2\n"
909
" 0.37086003 1 6.34339578\n"
910
" 0.34936716 0\n"
911
"#"
,
"\n"
912
"C GTH-BLYP-q4 GTH-BLYP\n"
913
" 2 2\n"
914
" 0.33806609 2 -9.13626871 1.42925956\n"
915
" 2\n"
916
" 0.30232223 1 9.66551228\n"
917
" 0.28637912 0\n"
918
"#"
,
"\n"
919
"N GTH-BLYP-q5 GTH-BLYP\n"
920
" 2 3\n"
921
" 0.28287094 2 -12.73646720 1.95107926\n"
922
" 2\n"
923
" 0.25523449 1 13.67893172\n"
924
" 0.24313253 0\n"
925
"#"
,
"\n"
926
"O GTH-BLYP-q6 GTH-BLYP\n"
927
" 2 4\n"
928
" 0.24342026 2 -16.99189235 2.56614206\n"
929
" 2\n"
930
" 0.22083140 1 18.38885102\n"
931
" 0.21720070 0\n"
932
"#"
,
"\n"
933
"F GTH-BLYP-q7 GTH-BLYP\n"
934
" 2 5\n"
935
" 0.21384014 2 -21.90241518 3.27597572\n"
936
" 2\n"
937
" 0.19459028 1 23.79658295\n"
938
" 0.18786326 0\n"
939
"#"
,
"\n"
940
"Ne GTH-BLYP-q8 GTH-BLYP\n"
941
" 2 6\n"
942
" 0.19000000 2 -28.61959769 4.15549516\n"
943
" 2\n"
944
" 0.17823784 2 27.95784886 0.83365601\n"
945
" -1.07624528\n"
946
" 0.15276372 1 0.33116999\n"
947
"#"
,
"\n"
948
"Na GTH-BLYP-q9 GTH-BLYP\n"
949
" 3 6\n"
950
" 0.23396502 2 -2.68948346 -0.50947770\n"
951
" 2\n"
952
" 0.14977690 1 32.85715860\n"
953
" 0.12319901 1 -13.99900802\n"
954
"#"
,
"\n"
955
"Mg GTH-BLYP-q10 GTH-BLYP\n"
956
" 4 6\n"
957
" 0.20098403 2 -19.33029317 2.86005812\n"
958
" 2\n"
959
" 0.14107967 1 40.67473040\n"
960
" 0.10456134 1 -10.73617094\n"
961
"#"
,
"\n"
962
"Mg GTH-BLYP-q2\n"
963
" 2\n"
964
" 0.61697665 1 -3.24611921\n"
965
" 2\n"
966
" 0.60092845 2 3.64729616 -0.76401307\n"
967
" 0.98633664\n"
968
" 0.70217751 1 0.94952736\n"
969
"#"
,
"\n"
970
"Al GTH-BLYP-q3 GTH-BLYP\n"
971
" 2 1\n"
972
" 0.45000000 1 -7.66683204\n"
973
" 2\n"
974
" 0.49773601 2 6.46303151 -1.58386957\n"
975
" 2.04476682\n"
976
" 0.56545785 1 1.81826715\n"
977
"#"
,
"\n"
978
"Si GTH-BLYP-q4 GTH-BLYP\n"
979
" 2 2\n"
980
" 0.44000000 1 -6.25958674\n"
981
" 2\n"
982
" 0.44465247 2 8.31460936 -2.33277947\n"
983
" 3.01160535\n"
984
" 0.50279207 1 2.33241791\n"
985
"#"
,
"\n"
986
"P GTH-BLYP-q5 GTH-BLYP\n"
987
" 2 3\n"
988
" 0.43000000 1 -5.92953335\n"
989
" 2\n"
990
" 0.40286945 2 10.41483915 -3.13168757\n"
991
" 4.04299126\n"
992
" 0.45245811 1 2.95358263\n"
993
"#"
,
"\n"
994
"S GTH-BLYP-q6 GTH-BLYP\n"
995
" 2 4\n"
996
" 0.42000000 1 -5.98880045\n"
997
" 2\n"
998
" 0.36973266 2 12.55648450 -3.91290459\n"
999
" 5.05153810\n"
1000
" 0.41287571 1 3.58772114\n"
1001
"#"
,
"\n"
1002
"Cl GTH-BLYP-q7 GTH-BLYP\n"
1003
" 2 5\n"
1004
" 0.41000000 1 -6.35705212\n"
1005
" 2\n"
1006
" 0.34311864 2 14.68134781 -4.64034312\n"
1007
" 5.99065720\n"
1008
" 0.38113517 1 4.22292428\n"
1009
"#"
,
"\n"
1010
"Ar GTH-BLYP-q8 GTH-BLYP\n"
1011
" 2 6\n"
1012
" 0.40000000 1 -7.10000000\n"
1013
" 2\n"
1014
" 0.32154985 2 16.80099893 -5.32871056\n"
1015
" 6.87933576\n"
1016
" 0.35544413 1 4.87719604\n"
1017
"#"
,
"\n"
1018
"K GTH-BLYP-q9 GTH-BLYP\n"
1019
" 3 6\n"
1020
" 0.40000000 2 -2.88013377 -1.21143500\n"
1021
" 2\n"
1022
" 0.30634684 2 17.51002284 -5.61037883\n"
1023
" 7.24296793\n"
1024
" 0.32105825 2 6.90321066 -2.19925814\n"
1025
" 2.60219733\n"
1026
"#"
,
"\n"
1027
"Ca GTH-BLYP-q10 GTH-BLYP\n"
1028
" 4 6\n"
1029
" 0.39000000 2 -4.03561119 -1.61257448\n"
1030
" 3\n"
1031
" 0.28936507 2 20.42566030 -7.23674813\n"
1032
" 9.34260166\n"
1033
" 0.31177925 2 7.53169389 -2.08537690\n"
1034
" 2.46745122\n"
1035
" 0.69141876 1 0.05522276\n"
1036
"#"
,
"\n"
1037
"Sc GTH-BLYP-q11 GTH-BLYP\n"
1038
" 4 6 1\n"
1039
" 0.37687548 2 9.84009747 -1.16586015\n"
1040
" 3\n"
1041
" 0.35998897 2 3.30610316 2.54796421\n"
1042
" -3.28940766\n"
1043
" 0.22099375 2 -0.43488219 6.46425824\n"
1044
" -7.64861350\n"
1045
" 0.23338021 1 -10.13403863\n"
1046
"#"
,
"\n"
1047
"Ti GTH-BLYP-q12 GTH-BLYP\n"
1048
" 4 6 2\n"
1049
" 0.38000000 2 8.71144218 -0.70028677\n"
1050
" 3\n"
1051
" 0.33777078 2 2.57526386 3.69297065\n"
1052
" -4.76760461\n"
1053
" 0.24253135 2 -4.63054123 8.87087502\n"
1054
" -10.49616087\n"
1055
" 0.24331694 1 -9.40665268\n"
1056
"#"
,
"\n"
1057
"V GTH-BLYP-q13 GTH-BLYP\n"
1058
" 4 6 3\n"
1059
" 0.37500000 2 7.09567441 -0.32225919\n"
1060
" 3\n"
1061
" 0.32984260 2 1.99203993 4.73916314\n"
1062
" -6.11823331\n"
1063
" 0.24621323 2 -5.54974480 8.76420181\n"
1064
" -10.36994343\n"
1065
" 0.24115328 1 -9.44436162\n"
1066
"#"
,
"\n"
1067
"Cr GTH-BLYP-q14 GTH-BLYP\n"
1068
" 3 6 5\n"
1069
" 0.37000000 2 5.81498098 -0.67571792\n"
1070
" 3\n"
1071
" 0.31671447 2 2.60698311 5.06715750\n"
1072
" -6.54167220\n"
1073
" 0.23961307 2 -4.66668172 7.57290229\n"
1074
" -8.96037883\n"
1075
" 0.22092939 1 -11.18989241\n"
1076
"#"
,
"\n"
1077
"Mn GTH-BLYP-q15 GTH-BLYP\n"
1078
" 4 6 5\n"
1079
" 0.36500000 2 6.17870291 -0.44450988\n"
1080
" 3\n"
1081
" 0.29784355 2 1.69433567 6.39053422\n"
1082
" -8.25014420\n"
1083
" 0.24582549 2 -6.53742440 7.84591162\n"
1084
" -9.28340782\n"
1085
" 0.22244655 1 -11.66961579\n"
1086
"#"
,
"\n"
1087
"Fe GTH-BLYP-q16 GTH-BLYP\n"
1088
" 4 6 6\n"
1089
" 0.36000000 2 7.01102510 -0.22274667\n"
1090
" 3\n"
1091
" 0.27620533 2 0.61149598 7.99235733\n"
1092
" -10.31808895\n"
1093
" 0.24713005 2 -8.71055592 8.68416924\n"
1094
" -10.27524761\n"
1095
" 0.22353398 1 -12.41150401\n"
1096
"#"
,
"\n"
1097
"Co GTH-BLYP-q17 GTH-BLYP\n"
1098
" 4 6 7\n"
1099
" 0.35500000 2 3.43297847 0.61491331\n"
1100
" 3\n"
1101
" 0.27555403 2 0.19362864 9.18128009\n"
1102
" -11.85298162\n"
1103
" 0.24312795 2 -8.92204873 9.23263048\n"
1104
" -10.92419570\n"
1105
" 0.22362456 1 -11.75878279\n"
1106
"#"
,
"\n"
1107
"Ni GTH-BLYP-q18 GTH-BLYP\n"
1108
" 4 6 8\n"
1109
" 0.35000000 2 4.07602942 0.23312841\n"
1110
" 3\n"
1111
" 0.25714683 2 0.09878517 10.14864210\n"
1112
" -13.10184061\n"
1113
" 0.24975271 2 -8.34861501 7.26677120\n"
1114
" -8.59815964\n"
1115
" 0.21247761 1 -13.67293293\n"
1116
"#"
,
"\n"
1117
"Cu GTH-BLYP-q11 GTH-BLYP\n"
1118
" 1 0 10\n"
1119
" 0.53000000 0\n"
1120
" 3\n"
1121
" 0.43078178 3 10.29852604 -6.05837033 1.70054574\n"
1122
" 10.58726032 -4.39079021\n"
1123
" 3.48508169\n"
1124
" 0.55080544 2 2.74458701 -0.86295510\n"
1125
" 1.02106225\n"
1126
" 0.26558610 1 -12.66158247\n"
1127
"#"
,
"\n"
1128
"Cu GTH-BLYP-q19\n"
1129
" 3 6 10\n"
1130
" 0.34500000 2 0.00729001 1.26270041\n"
1131
" 3\n"
1132
" 0.25025136 2 0.78207556 10.69795592\n"
1133
" -13.81100171\n"
1134
" 0.22145058 2 -13.10305990 14.86802590\n"
1135
" -17.59208548\n"
1136
" 0.21548515 1 -12.45211713\n"
1137
"#"
,
"\n"
1138
"Zn GTH-BLYP-q12 GTH-BLYP\n"
1139
" 2 0 10\n"
1140
" 0.51000000 0\n"
1141
" 3\n"
1142
" 0.39855016 3 11.95945993 -8.66522085 2.80807710\n"
1143
" 15.75408976 -7.25042390\n"
1144
" 5.75484556\n"
1145
" 0.54556247 2 2.51050004 -0.44032483\n"
1146
" 0.52099937\n"
1147
" 0.25168465 1 -14.32309848\n"
1148
"#"
,
"\n"
1149
"Zn GTH-BLYP-q20\n"
1150
" 4 6 10\n"
1151
" 0.34000000 2 0.69029187 1.23803712\n"
1152
" 3\n"
1153
" 0.24511603 2 -1.58948215 12.87573398\n"
1154
" -16.62250109\n"
1155
" 0.23151219 2 -10.91449266 9.54377070\n"
1156
" -11.29234178\n"
1157
" 0.20860634 1 -14.24182139\n"
1158
"#"
,
"\n"
1159
"Ga GTH-BLYP-q13 GTH-BLYP\n"
1160
" 2 1 10\n"
1161
" 0.49000000 0\n"
1162
" 3\n"
1163
" 0.39467346 3 12.48450375 -7.17987436 1.92607131\n"
1164
" 12.40193316 -4.97309473\n"
1165
" 3.94727157\n"
1166
" 0.58027448 2 1.59145844 0.32153951\n"
1167
" -0.38045068\n"
1168
" 0.23867979 1 -16.11979876\n"
1169
"#"
,
"\n"
1170
"Ga GTH-BLYP-q3\n"
1171
" 2 1\n"
1172
" 0.56000000 0\n"
1173
" 3\n"
1174
" 0.57532960 3 2.06609505 1.21904266 -0.87326380\n"
1175
" -2.99414098 2.25475743\n"
1176
" -1.78965823\n"
1177
" 0.67710486 2 0.14524752 0.72041368\n"
1178
" -0.85240496\n"
1179
" 0.94154174 1 0.10030959\n"
1180
"#"
,
"\n"
1181
"Ge GTH-BLYP-q4 GTH-BLYP\n"
1182
" 2 2\n"
1183
" 0.54000000 0\n"
1184
" 3\n"
1185
" 0.42737427 3 7.55651469 -0.07090242 -1.72596317\n"
1186
" -2.71574467 4.45641774\n"
1187
" -3.53717192\n"
1188
" 0.57489897 2 0.80056266 0.71307408\n"
1189
" -0.84372063\n"
1190
" 0.78547258 1 0.21870790\n"
1191
"#"
,
"\n"
1192
"As GTH-BLYP-q5 GTH-BLYP\n"
1193
" 2 3\n"
1194
" 0.52000000 0\n"
1195
" 3\n"
1196
" 0.45698284 3 5.57976394 0.11777254 -0.99243898\n"
1197
" -1.76624582 2.56246643\n"
1198
" -2.03389468\n"
1199
" 0.55494716 2 1.00097684 0.68325082\n"
1200
" -0.80843328\n"
1201
" 0.68498074 1 0.34818137\n"
1202
"#"
,
"\n"
1203
"Se GTH-BLYP-q6 GTH-BLYP\n"
1204
" 2 4\n"
1205
" 0.51000000 0\n"
1206
" 3\n"
1207
" 0.43367514 3 6.43369922 -0.22063995 -1.17545323\n"
1208
" -1.62702987 3.03500718\n"
1209
" -2.40896227\n"
1210
" 0.47248310 2 2.23970327 0.40191857\n"
1211
" -0.47555647\n"
1212
" 0.60911821 1 0.49494679\n"
1213
"#"
,
"\n"
1214
"Br GTH-BLYP-q7 GTH-BLYP\n"
1215
" 2 5\n"
1216
" 0.50000000 0\n"
1217
" 3\n"
1218
" 0.43612268 3 6.23128313 0.21889262 -1.12467641\n"
1219
" -2.11187548 2.90390201\n"
1220
" -2.30490077\n"
1221
" 0.45379296 2 2.46574310 0.49636818\n"
1222
" -0.58731075\n"
1223
" 0.53315603 1 0.74724056\n"
1224
"#"
,
"\n"
1225
"Kr GTH-BLYP-q8 GTH-BLYP\n"
1226
" 2 6\n"
1227
" 0.50000000 0\n"
1228
" 3\n"
1229
" 0.42362066 3 6.37382917 0.49858632 -1.41991709\n"
1230
" -2.95316749 3.66621015\n"
1231
" -2.90996409\n"
1232
" 0.43391338 2 2.63230352 0.64517712\n"
1233
" -0.76338386\n"
1234
" 0.51315369 1 0.70954468\n"
1235
"#"
,
"\n"
1236
"Rb GTH-BLYP-q9\n"
1237
" 3 6\n"
1238
" 0.49000000 2 5.75447985 -0.48374192\n"
1239
" 3\n"
1240
" 0.25518839 2 30.72215135 -12.19094908\n"
1241
" 15.73844759\n"
1242
" 0.33800292 1 4.39362252\n"
1243
" 0.58372659 1 0.18537105\n"
1244
"#"
,
"\n"
1245
"Sr GTH-BLYP-q10 GTH-BLYP\n"
1246
" 4 6\n"
1247
" 0.48000000 2 6.75494554 -1.12140847\n"
1248
" 3\n"
1249
" 0.27574829 2 20.90591056 -7.66251431\n"
1250
" 9.89226343\n"
1251
" 0.27951874 2 11.83709620 -11.14034857\n"
1252
" 13.18143819\n"
1253
" 0.53145306 1 0.32212393\n"
1254
"#"
,
"\n"
1255
"Y GTH-BLYP-q11 GTH-BLYP\n"
1256
" 4 6 1\n"
1257
" 0.47500000 2 12.12173196 -2.23590662\n"
1258
" 3\n"
1259
" 0.24768420 2 22.15257967 -7.66355161\n"
1260
" 9.89360259\n"
1261
" 0.29467778 2 5.85308697 -5.77308732\n"
1262
" 6.83080904\n"
1263
" 0.45213814 2 1.12663777 -1.27929123\n"
1264
" 1.45057990\n"
1265
"#"
,
"\n"
1266
"Zr GTH-BLYP-q12 GTH-BLYP\n"
1267
" 4 6 2\n"
1268
" 0.47000000 2 7.68287419 -1.83482397\n"
1269
" 3\n"
1270
" 0.26098833 2 22.58608773 -8.39346102\n"
1271
" 10.83591158\n"
1272
" 0.28950143 2 8.50003567 -5.29014738\n"
1273
" 6.25938680\n"
1274
" 0.57680903 2 0.04082300 0.26426022\n"
1275
" -0.29964293\n"
1276
"#"
,
"\n"
1277
"Mo GTH-BLYP-q14 GTH-BLYP\n"
1278
" 3 6 5\n"
1279
" 0.43000000 2 28.10289595 -4.36588317\n"
1280
" 3\n"
1281
" 0.34238035 2 -0.06850864 2.98011244\n"
1282
" -3.84730862\n"
1283
" 0.41442576 2 -0.15765657 -0.95307240\n"
1284
" 1.12769047\n"
1285
" 0.42539061 2 1.13742343 -2.64549690\n"
1286
" 2.99971152\n"
1287
"#"
,
"\n"
1288
"Ru GTH-BLYP-q16 GTH-BLYP\n"
1289
" 3 6 7\n"
1290
" 0.43000000 2 26.85974124 -5.05749455\n"
1291
" 3\n"
1292
" 0.33894617 2 -0.50446833 3.70095133\n"
1293
" -4.77790762\n"
1294
" 0.42823486 2 0.15024145 -1.32523126\n"
1295
" 1.56803477\n"
1296
" 0.43752832 2 1.52972881 -2.96335285\n"
1297
" 3.36012630\n"
1298
"#"
,
"\n"
1299
"Rh GTH-BLYP-q17 GTH-BLYP\n"
1300
" 3 6 8\n"
1301
" 0.42000000 2 27.21859006 -5.26666561\n"
1302
" 3\n"
1303
" 0.33775970 2 -0.37805742 3.85156484\n"
1304
" -4.97234883\n"
1305
" 0.40476998 2 -0.26519119 -0.79135076\n"
1306
" 0.93633885\n"
1307
" 0.43219447 2 1.68856873 -3.13689837\n"
1308
" 3.55690842\n"
1309
"#"
,
"\n"
1310
"Pd GTH-BLYP-q18 GTH-BLYP\n"
1311
" 2 6 10\n"
1312
" 0.41000000 2 26.65379780 -4.86862194\n"
1313
" 3\n"
1314
" 0.33643267 2 -0.66218232 4.36901475\n"
1315
" -5.64037379\n"
1316
" 0.41121734 2 -0.16335747 -0.94666822\n"
1317
" 1.12011294\n"
1318
" 0.44038158 2 1.64374463 -3.09751466\n"
1319
" 3.51225149\n"
1320
"#"
,
"\n"
1321
"Ag GTH-BLYP-q11 GTH-BLYP\n"
1322
" 1 0 10\n"
1323
" 0.57000000 1 0.27329871\n"
1324
" 3\n"
1325
" 0.53113691 3 9.45447859 -4.73986410 0.59512748\n"
1326
" 7.08711317 -1.53661256\n"
1327
" 1.21964841\n"
1328
" 0.62572123 2 3.90619533 -1.71774975\n"
1329
" 2.03246891\n"
1330
" 0.40832785 2 -2.77610164 -0.36178338\n"
1331
" 0.41022380\n"
1332
"#"
,
"\n"
1333
"Ag GTH-BLYP-q19\n"
1334
" 3 6 10\n"
1335
" 0.40000000 2 24.37631116 -4.16834876\n"
1336
" 3\n"
1337
" 0.31731325 2 0.69929536 4.25162666\n"
1338
" -5.48882642\n"
1339
" 0.41393281 2 -0.30767006 -0.44941724\n"
1340
" 0.53175765\n"
1341
" 0.45569543 2 1.75618266 -3.09368795\n"
1342
" 3.50791241\n"
1343
"#"
,
"\n"
1344
"In GTH-BLYP-q13 GTH-BLYP\n"
1345
" 2 1 10\n"
1346
" 0.53000000 1 3.57797710\n"
1347
" 3\n"
1348
" 0.47995615 3 11.20107941 -6.26219645 1.21444270\n"
1349
" 10.05975207 -3.13567758\n"
1350
" 2.48886692\n"
1351
" 0.56617182 2 4.78019859 -2.24059762\n"
1352
" 2.65111085\n"
1353
" 0.37728287 2 -4.24415179 -0.59846912\n"
1354
" 0.67860020\n"
1355
"#"
,
"\n"
1356
"In GTH-BLYP-q3\n"
1357
" 2 1\n"
1358
" 0.61000000 1 3.20683546\n"
1359
" 3\n"
1360
" 0.72668632 3 0.70288050 1.01907230 -0.54239646\n"
1361
" -2.19782459 1.40046163\n"
1362
" -1.11158196\n"
1363
" 0.85226033 2 0.01176733 0.48673996\n"
1364
" -0.57591849\n"
1365
" 1.06121328 1 0.15160282\n"
1366
"#"
,
"\n"
1367
"Sb GTH-BLYP-q5 GTH-BLYP\n"
1368
" 2 3\n"
1369
" 0.59000000 1 7.71520811\n"
1370
" 3\n"
1371
" 0.56281517 3 1.46135468 1.28119333 -0.94856576\n"
1372
" -3.19685579 2.44918625\n"
1373
" -1.94398132\n"
1374
" 0.64746318 2 0.46086693 0.43857096\n"
1375
" -0.51892416\n"
1376
" 0.85920174 1 0.31255771\n"
1377
"#"
,
"\n"
1378
"Te GTH-BLYP-q6 GTH-BLYP\n"
1379
" 2 4\n"
1380
" 0.57500000 1 8.54112001\n"
1381
" 3\n"
1382
" 0.57657850 3 1.45132840 0.97095302 -0.49085149\n"
1383
" -2.05186498 1.26737311\n"
1384
" -1.00594622\n"
1385
" 0.60434855 2 0.70106128 0.40189978\n"
1386
" -0.47553423\n"
1387
" 0.79625711 1 0.38178821\n"
1388
"#"
,
"\n"
1389
"I GTH-BLYP-q7 GTH-BLYP\n"
1390
" 2 5\n"
1391
" 0.56000000 1 13.73638610\n"
1392
" 3\n"
1393
" 0.58939001 3 0.21393489 0.88456526 -0.02067022\n"
1394
" -1.17558896 0.05337028\n"
1395
" -0.04236135\n"
1396
" 0.54232717 2 0.28721066 0.46932671\n"
1397
" -0.55531485\n"
1398
" 0.77040507 1 0.30709615\n"
1399
"#"
,
"\n"
1400
"Xe GTH-BLYP-q8\n"
1401
" 2 6\n"
1402
" 0.56000000 1 8.59949070\n"
1403
" 3\n"
1404
" 0.49592925 3 2.81672987 1.44752782 -1.40786958\n"
1405
" -4.15865041 3.63510361\n"
1406
" -2.88527404\n"
1407
" 0.48311258 1 2.11273917\n"
1408
" 0.69721940 1 0.50983839\n"
1409
"#"
,
"\n"
1410
"Cs GTH-BLYP-q9\n"
1411
" 3 6\n"
1412
" 0.54000000 2 33.07782844 -2.80842052\n"
1413
" 4\n"
1414
" 0.45607453 2 -3.56881717 2.63732767\n"
1415
" -3.40477539\n"
1416
" 0.36820141 2 -5.01061387 0.77988492\n"
1417
" -0.92277228\n"
1418
" 0.75684499 1 0.20052308\n"
1419
" 0.58463791 1 -1.70870691\n"
1420
"#"
,
"\n"
1421
"Ba GTH-BLYP-q10 GTH-BLYP\n"
1422
" 4 6\n"
1423
" 0.54000000 2 24.53545105 -2.47807384\n"
1424
" 4\n"
1425
" 0.48569784 2 0.09387924 1.15171729\n"
1426
" -1.48686063\n"
1427
" 0.39622579 2 0.84537359 -1.74106987\n"
1428
" 2.06006165\n"
1429
" 0.66014281 1 0.42755776\n"
1430
" 0.30049122 1 -19.65179380\n"
1431
"#"
,
"\n"
1432
"Ba GTH-BLYP-q2\n"
1433
" 2\n"
1434
" 1.20000000 0\n"
1435
" 3\n"
1436
" 1.03638675 3 1.42164527 -0.44534139 -0.07451309\n"
1437
" 0.45373771 0.19239197\n"
1438
" -0.15270639\n"
1439
" 1.25440147 2 0.73041014 -0.29211206\n"
1440
" 0.34563165\n"
1441
" 0.87881774 1 -0.85472852\n"
1442
"#"
,
"\n"
1443
"Ce GTH-BLYP-q12 GTH-BLYP\n"
1444
" 4 6 1 1\n"
1445
" 0.52864798 2 19.13548995 -0.59690386\n"
1446
" 4\n"
1447
" 0.52094620 2 -0.55473220 1.70057992\n"
1448
" -2.19543924\n"
1449
" 0.45984533 2 -0.92453341 1.99827739\n"
1450
" -2.36439369\n"
1451
" 0.67639660 1 0.10451755\n"
1452
" 0.30436847 1 -17.54504586\n"
1453
"#"
,
"\n"
1454
"Gd GTH-BLYP-q18 GTH-BLYP\n"
1455
" 4 6 1 7\n"
1456
" 0.52166157 2 18.16996137 -0.54313383\n"
1457
" 4\n"
1458
" 0.45763555 2 -2.89847533 3.94756205\n"
1459
" -5.09628069\n"
1460
" 0.45903313 3 -3.22259659 2.93618073 -0.30453227\n"
1461
" -3.98113568 0.72065489\n"
1462
" -0.51217326\n"
1463
" 0.48380572 1 -0.84857548\n"
1464
" 0.27560057 1 -22.19038178\n"
1465
"#"
,
"\n"
1466
"W GTH-BLYP-q14 GTH-BLYP\n"
1467
" 4 6 4\n"
1468
" 0.54000000 2 6.68380890 -0.31709158\n"
1469
" 3\n"
1470
" 0.39238521 3 -1.92936041 4.30955402 2.23540296\n"
1471
" -1.92772713 -5.77178561\n"
1472
" 4.58121281\n"
1473
" 0.39242369 2 -5.22265341 6.11414396\n"
1474
" -7.23435270\n"
1475
" 0.37281208 2 -6.46250589 7.70934709\n"
1476
" -8.74157793\n"
1477
"#"
,
"\n"
1478
"Au GTH-BLYP-q11 GTH-BLYP\n"
1479
" 1 0 10\n"
1480
" 0.59000000 1 10.81589381\n"
1481
" 3\n"
1482
" 0.52572747 2 6.71867015 -2.66620610\n"
1483
" 3.44205728\n"
1484
" 0.60526597 2 4.32132354 -4.09465015\n"
1485
" 4.84485539\n"
1486
" 0.43903160 2 -7.45153985 3.06802476\n"
1487
" -3.47881309\n"
1488
"#"
,
"\n"
1489
"Au GTH-BLYP-q19\n"
1490
" 3 6 10\n"
1491
" 0.49000000 2 9.10574107 -0.31170627\n"
1492
" 3\n"
1493
" 0.28881911 3 -5.84394846 25.76364500 -14.96878334\n"
1494
" -57.60745060 38.64923240\n"
1495
" -30.67687719\n"
1496
" 0.35793393 2 -6.87735522 7.88320706\n"
1497
" -9.32753639\n"
1498
" 0.33407191 2 -8.71118504 9.49731666\n"
1499
" -10.76894486\n"
1500
"#"
,
"\n"
1501
"Pb GTH-BLYP-q4\n"
1502
" 2 2\n"
1503
" 0.61750000 1 5.33520808\n"
1504
" 3\n"
1505
" 0.62372070 3 0.77431309 2.33644883 -1.62011026\n"
1506
" -5.65145200 4.18310671\n"
1507
" -3.32023802\n"
1508
" 0.81430558 2 0.08023553 0.61572271\n"
1509
" -0.72853293\n"
1510
" 0.95575855 1 0.39678153\n"
1511
"#"
,
"\n"
1512
"Bi GTH-BLYP-q15\n"
1513
" 2 3 10\n"
1514
" 0.51000000 1 13.61415171\n"
1515
" 3\n"
1516
" 0.47534187 2 10.01031001 -4.17527106\n"
1517
" 5.39025176\n"
1518
" 0.54300464 2 5.84572146 -3.45677684\n"
1519
" 4.09011352\n"
1520
" 0.39904006 2 -5.95513083 0.85300728\n"
1521
" -0.96721934\n"
1522
"#"
,
"\n"
1523
"Bi GTH-BLYP-q5 GTH-BLYP\n"
1524
" 2 3\n"
1525
" 0.60500000 1 8.13212850\n"
1526
" 3\n"
1527
" 0.59003694 3 0.58526544 2.28713930 -1.46002100\n"
1528
" -5.32740847 3.76975801\n"
1529
" -2.99215266\n"
1530
" 0.77185023 2 0.16538598 0.48986468\n"
1531
" -0.57961570\n"
1532
" 0.93145569 1 0.39528270\n"
1533
"#"
,
"\n"
1534
"H GTH-BP-q1 GTH-BP\n"
1535
" 1\n"
1536
" 0.20000000 2 -4.18576872 0.72693955\n"
1537
" 0\n"
1538
"#"
,
"\n"
1539
"He GTH-BP-q2 GTH-BP\n"
1540
" 2\n"
1541
" 0.20000000 2 -9.13007508 1.70547521\n"
1542
" 0\n"
1543
"#"
,
"\n"
1544
"Li GTH-BP-q3 GTH-BP\n"
1545
" 3\n"
1546
" 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183\n"
1547
" 0\n"
1548
"#"
,
"\n"
1549
"Be GTH-BP-q4 GTH-BP\n"
1550
" 4\n"
1551
" 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913\n"
1552
" 0\n"
1553
"#"
,
"\n"
1554
"B GTH-BP-q3 GTH-BP\n"
1555
" 2 1\n"
1556
" 0.41689069 2 -5.92229378 0.92456157\n"
1557
" 2\n"
1558
" 0.37107711 1 6.29599634\n"
1559
" 0.35853552 0\n"
1560
"#"
,
"\n"
1561
"C GTH-BP-q4 GTH-BP\n"
1562
" 2 2\n"
1563
" 0.33679692 2 -8.86848685 1.35447596\n"
1564
" 2\n"
1565
" 0.30241022 1 9.62271161\n"
1566
" 0.28961690 0\n"
1567
"#"
,
"\n"
1568
"N GTH-BP-q5 GTH-BP\n"
1569
" 2 3\n"
1570
" 0.28309178 2 -12.45088915 1.87519554\n"
1571
" 2\n"
1572
" 0.25528977 1 13.63656889\n"
1573
" 0.24443710 0\n"
1574
"#"
,
"\n"
1575
"O GTH-BP-q6 GTH-BP\n"
1576
" 2 4\n"
1577
" 0.24401839 2 -16.70590802 2.49292672\n"
1578
" 2\n"
1579
" 0.22086487 1 18.34759371\n"
1580
" 0.21290362 0\n"
1581
"#"
,
"\n"
1582
"F GTH-BP-q7 GTH-BP\n"
1583
" 2 5\n"
1584
" 0.21448854 2 -21.61832219 3.20543202\n"
1585
" 2\n"
1586
" 0.19461036 1 23.75712327\n"
1587
" 0.18640875 0\n"
1588
"#"
,
"\n"
1589
"Ne GTH-BP-q8 GTH-BP\n"
1590
" 2 6\n"
1591
" 0.19000000 2 -27.05603079 4.33563519\n"
1592
" 2\n"
1593
" 0.17609718 2 28.15075707 0.83365601\n"
1594
" -1.07624528\n"
1595
" 0.19349680 1 -0.24066336\n"
1596
"#"
,
"\n"
1597
"Na GTH-BP-q1\n"
1598
" 1\n"
1599
" 0.75473588 1 -2.13985326\n"
1600
" 2\n"
1601
" 0.72207334 2 2.08932802 -0.33891173\n"
1602
" 0.43753317\n"
1603
" 0.87531990 1 0.49722485\n"
1604
"#"
,
"\n"
1605
"Na GTH-BP-q9 GTH-BP\n"
1606
" 3 6\n"
1607
" 0.21033221 2 1.69258850 0.50357981\n"
1608
" 2\n"
1609
" 0.13173054 1 40.12933608\n"
1610
" 0.14067337 1 -12.69190352\n"
1611
"#"
,
"\n"
1612
"Mg GTH-BP-q10 GTH-BP\n"
1613
" 4 6\n"
1614
" 0.20344528 2 -19.14863290 2.82311627\n"
1615
" 2\n"
1616
" 0.14101308 1 40.61528144\n"
1617
" 0.10485644 1 -10.81236006\n"
1618
"#"
,
"\n"
1619
"Al GTH-BP-q3 GTH-BP\n"
1620
" 2 1\n"
1621
" 0.45000000 1 -7.51792352\n"
1622
" 2\n"
1623
" 0.48626591 2 6.97775636 -1.91568248\n"
1624
" 2.47313545\n"
1625
" 0.56192765 1 1.85584177\n"
1626
"#"
,
"\n"
1627
"Si GTH-BP-q4 GTH-BP\n"
1628
" 2 2\n"
1629
" 0.44000000 1 -6.31784112\n"
1630
" 2\n"
1631
" 0.43603553 2 8.90462481 -2.69406309\n"
1632
" 3.47802049\n"
1633
" 0.49841919 1 2.41937486\n"
1634
"#"
,
"\n"
1635
"P GTH-BP-q5 GTH-BP\n"
1636
" 2 3\n"
1637
" 0.43000000 1 -5.89229627\n"
1638
" 2\n"
1639
" 0.39681575 2 10.93288778 -3.45803253\n"
1640
" 4.46430080\n"
1641
" 0.44912129 1 3.03004831\n"
1642
"#"
,
"\n"
1643
"S GTH-BP-q6 GTH-BP\n"
1644
" 2 4\n"
1645
" 0.42000000 1 -6.03304243\n"
1646
" 2\n"
1647
" 0.36545997 2 13.05126503 -4.21706733\n"
1648
" 5.44421051\n"
1649
" 0.41024550 1 3.67822896\n"
1650
"#"
,
"\n"
1651
"Cl GTH-BP-q7 GTH-BP\n"
1652
" 2 5\n"
1653
" 0.41000000 1 -6.39460178\n"
1654
" 2\n"
1655
" 0.34001772 2 15.11347341 -4.90811514\n"
1656
" 6.33634940\n"
1657
" 0.37914105 1 4.30633607\n"
1658
"#"
,
"\n"
1659
"Ar GTH-BP-q8 GTH-BP\n"
1660
" 2 6\n"
1661
" 0.40000000 1 -7.10000000\n"
1662
" 2\n"
1663
" 0.31922565 2 17.15805529 -5.55332249\n"
1664
" 7.16930851\n"
1665
" 0.35391145 1 4.94347383\n"
1666
"#"
,
"\n"
1667
"K GTH-BP-q9 GTH-BP\n"
1668
" 3 6\n"
1669
" 0.40000000 2 -3.20803677 -1.13958016\n"
1670
" 2\n"
1671
" 0.30531669 2 17.82113209 -5.62459155\n"
1672
" 7.26131647\n"
1673
" 0.31728644 2 7.27073764 -2.45836276\n"
1674
" 2.90877405\n"
1675
"#"
,
"\n"
1676
"Ca GTH-BP-q10 GTH-BP\n"
1677
" 4 6\n"
1678
" 0.39000000 2 -5.15066460 -1.27635919\n"
1679
" 3\n"
1680
" 0.29180561 2 20.37501847 -6.39225402\n"
1681
" 8.25236446\n"
1682
" 0.30585091 2 8.08679088 -2.35194765\n"
1683
" 2.78286199\n"
1684
" 0.69084590 1 0.05057463\n"
1685
"#"
,
"\n"
1686
"Sc GTH-BP-q11 GTH-BP\n"
1687
" 4 6 1\n"
1688
" 0.38500000 2 8.15113811 -0.54578786\n"
1689
" 3\n"
1690
" 0.36408582 2 2.63374349 3.01189542\n"
1691
" -3.88834027\n"
1692
" 0.24337293 2 -2.59643301 7.97785436\n"
1693
" -9.43952457\n"
1694
" 0.25316272 1 -8.16168667\n"
1695
"#"
,
"\n"
1696
"Ti GTH-BP-q12 GTH-BP\n"
1697
" 4 6 2\n"
1698
" 0.38000000 2 8.75240544 -0.72051287\n"
1699
" 3\n"
1700
" 0.33725619 2 2.57793688 3.67192953\n"
1701
" -4.74044064\n"
1702
" 0.24244686 2 -4.63571761 8.84700754\n"
1703
" -10.46792049\n"
1704
" 0.24327738 1 -9.40815808\n"
1705
"#"
,
"\n"
1706
"V GTH-BP-q13 GTH-BP\n"
1707
" 4 6 3\n"
1708
" 0.37500000 2 7.15179161 -0.34356487\n"
1709
" 3\n"
1710
" 0.32978741 2 1.96706044 4.72624160\n"
1711
" -6.10155167\n"
1712
" 0.24617385 2 -5.58236403 8.79691014\n"
1713
" -10.40864444\n"
1714
" 0.24115908 1 -9.44742960\n"
1715
"#"
,
"\n"
1716
"Cr GTH-BP-q14 GTH-BP\n"
1717
" 3 6 5\n"
1718
" 0.37000000 2 5.65864275 -0.68098927\n"
1719
" 3\n"
1720
" 0.31450745 2 2.82535174 5.00194988\n"
1721
" -6.45748952\n"
1722
" 0.24079099 2 -4.43722064 7.25268232\n"
1723
" -8.58148945\n"
1724
" 0.22035720 1 -11.18549799\n"
1725
"#"
,
"\n"
1726
"Mn GTH-BP-q15 GTH-BP\n"
1727
" 4 6 5\n"
1728
" 0.36500000 2 6.08697327 -0.45767880\n"
1729
" 3\n"
1730
" 0.29664936 2 1.82641604 6.37301365\n"
1731
" -8.22752524\n"
1732
" 0.24691092 2 -6.51555304 7.91051030\n"
1733
" -9.35984202\n"
1734
" 0.22235797 1 -11.61828411\n"
1735
"#"
,
"\n"
1736
"Fe GTH-BP-q16 GTH-BP\n"
1737
" 4 6 6\n"
1738
" 0.36000000 2 6.76627078 -0.22960467\n"
1739
" 3\n"
1740
" 0.27801949 2 0.64092335 7.90310889\n"
1741
" -10.20286971\n"
1742
" 0.25211093 2 -7.91342590 7.66613465\n"
1743
" -9.07069285\n"
1744
" 0.22286543 1 -12.38774903\n"
1745
"#"
,
"\n"
1746
"Co GTH-BP-q17 GTH-BP\n"
1747
" 4 6 7\n"
1748
" 0.35500000 2 3.11870813 0.60978675\n"
1749
" 3\n"
1750
" 0.27344715 2 0.60869990 9.05959793\n"
1751
" -11.69589063\n"
1752
" 0.24486485 2 -8.73194160 9.19441838\n"
1753
" -10.87898254\n"
1754
" 0.22321373 1 -11.65940289\n"
1755
"#"
,
"\n"
1756
"Ni GTH-BP-q18 GTH-BP\n"
1757
" 4 6 8\n"
1758
" 0.35000000 2 1.98092026 0.67873534\n"
1759
" 3\n"
1760
" 0.26151729 2 0.64051423 9.97129765\n"
1761
" -12.87288991\n"
1762
" 0.22299669 2 -11.03584887 12.32415881\n"
1763
" -14.58214136\n"
1764
" 0.21531615 1 -12.60737765\n"
1765
"#"
,
"\n"
1766
"Cu GTH-BP-q11 GTH-BP\n"
1767
" 1 0 10\n"
1768
" 0.53000000 0\n"
1769
" 3\n"
1770
" 0.42826021 3 9.92997278 -6.73378071 2.06123370\n"
1771
" 12.04587038 -5.32208253\n"
1772
" 4.22427205\n"
1773
" 0.56179993 2 2.52706517 -0.76026621\n"
1774
" 0.89955911\n"
1775
" 0.26481830 1 -12.79028986\n"
1776
"#"
,
"\n"
1777
"Zn GTH-BP-q12 GTH-BP\n"
1778
" 2 0 10\n"
1779
" 0.51000000 0\n"
1780
" 3\n"
1781
" 0.39853504 3 11.71430184 -8.95271466 3.10389577\n"
1782
" 16.60639177 -8.01422441\n"
1783
" 6.36109342\n"
1784
" 0.54277993 2 2.59454952 -0.56410898\n"
1785
" 0.66746275\n"
1786
" 0.25119891 1 -14.42369639\n"
1787
"#"
,
"\n"
1788
"Ga GTH-BP-q13 GTH-BP\n"
1789
" 2 1 10\n"
1790
" 0.49000000 0\n"
1791
" 3\n"
1792
" 0.39614555 3 12.22933993 -7.15254431 2.02087227\n"
1793
" 12.52084398 -5.21786976\n"
1794
" 4.14155572\n"
1795
" 0.57682875 2 1.65710194 0.27257669\n"
1796
" -0.32251709\n"
1797
" 0.23837295 1 -16.19719645\n"
1798
"#"
,
"\n"
1799
"Ge GTH-BP-q4 GTH-BP\n"
1800
" 2 2\n"
1801
" 0.54000000 0\n"
1802
" 3\n"
1803
" 0.42652691 3 7.46008807 -0.10148543 -1.79977798\n"
1804
" -2.79632198 4.64700676\n"
1805
" -3.68844727\n"
1806
" 0.57081829 2 0.83232240 0.67204801\n"
1807
" -0.79517793\n"
1808
" 0.80229340 1 0.20140599\n"
1809
"#"
,
"\n"
1810
"As GTH-BP-q5 GTH-BP\n"
1811
" 2 3\n"
1812
" 0.52000000 0\n"
1813
" 3\n"
1814
" 0.45615688 3 5.51837021 0.17312741 -1.14220882\n"
1815
" -2.08130930 2.94917048\n"
1816
" -2.34083150\n"
1817
" 0.55642685 2 0.96871581 0.69251828\n"
1818
" -0.81939868\n"
1819
" 0.70085191 1 0.31310326\n"
1820
"#"
,
"\n"
1821
"Se GTH-BP-q6 GTH-BP\n"
1822
" 2 4\n"
1823
" 0.51000000 0\n"
1824
" 3\n"
1825
" 0.43378134 3 6.42760223 -0.11666018 -1.25092543\n"
1826
" -1.88402272 3.22987558\n"
1827
" -2.56363426\n"
1828
" 0.47287696 2 2.19350862 0.46354749\n"
1829
" -0.54847679\n"
1830
" 0.61779280 1 0.45787624\n"
1831
"#"
,
"\n"
1832
"Br GTH-BP-q7 GTH-BP\n"
1833
" 2 5\n"
1834
" 0.50000000 0\n"
1835
" 3\n"
1836
" 0.43844329 3 6.02809057 0.36950836 -1.26583607\n"
1837
" -2.53591576 3.26837467\n"
1838
" -2.59419197\n"
1839
" 0.45265302 2 2.45444938 0.55326441\n"
1840
" -0.65463128\n"
1841
" 0.57270080 1 0.53453193\n"
1842
"#"
,
"\n"
1843
"Kr GTH-BP-q8 GTH-BP\n"
1844
" 2 6\n"
1845
" 0.50000000 0\n"
1846
" 3\n"
1847
" 0.42201160 3 6.43640090 0.55484448 -1.49019203\n"
1848
" -3.14009866 3.84765927\n"
1849
" -3.05398486\n"
1850
" 0.43381353 2 2.58759250 0.72129118\n"
1851
" -0.85344324\n"
1852
" 0.54760510 1 0.52878835\n"
1853
"#"
,
"\n"
1854
"Zr GTH-BP-q12 GTH-BP\n"
1855
" 4 6 2\n"
1856
" 0.47000000 2 7.71710396 -1.87349588\n"
1857
" 3\n"
1858
" 0.26012850 2 23.33316266 -8.48756302\n"
1859
" 10.95739674\n"
1860
" 0.28909449 2 8.57471103 -5.33803887\n"
1861
" 6.31605277\n"
1862
" 0.57923104 2 0.03180631 0.27415481\n"
1863
" -0.31086233\n"
1864
"#"
,
"\n"
1865
"Ru GTH-BP-q16 GTH-BP\n"
1866
" 3 6 7\n"
1867
" 0.43000000 2 14.95348689 -0.02426473\n"
1868
" 3\n"
1869
" 0.35723814 2 -1.36117090 5.92761103\n"
1870
" -7.65251293\n"
1871
" 0.36153743 2 -4.67111662 4.55280704\n"
1872
" -5.38695393\n"
1873
" 0.47093469 2 0.51873585 -2.29176040\n"
1874
" 2.59861204\n"
1875
"#"
,
"\n"
1876
"Te GTH-BP-q6 GTH-BP\n"
1877
" 2 4\n"
1878
" 0.57500000 1 8.45045608\n"
1879
" 3\n"
1880
" 0.57841719 3 1.43632249 1.01620377 -0.52198665\n"
1881
" -2.16092478 1.34776374\n"
1882
" -1.06975431\n"
1883
" 0.60416533 2 0.67900355 0.42745229\n"
1884
" -0.50576837\n"
1885
" 0.80633893 1 0.35636810\n"
1886
"#"
,
"\n"
1887
"Cs GTH-BP-q1\n"
1888
" 1\n"
1889
" 1.20000000 0\n"
1890
" 3\n"
1891
" 1.15311277 3 0.93256439 0.00814108 -0.14921814\n"
1892
" -0.25321342 0.38527959\n"
1893
" -0.30580619\n"
1894
" 1.29745832 2 0.63229903 -0.43114835\n"
1895
" 0.51014161\n"
1896
" 1.01147944 1 -0.69777439\n"
1897
"#"
,
"\n"
1898
"Cs GTH-BP-q9 GTH-BP\n"
1899
" 3 6\n"
1900
" 0.54000000 2 33.18925821 -2.80669630\n"
1901
" 4\n"
1902
" 0.44888547 2 -3.15382781 3.31288554\n"
1903
" -4.27691685\n"
1904
" 0.36087547 2 -5.24766705 3.25354824\n"
1905
" -3.84965020\n"
1906
" 0.76171895 1 0.18517971\n"
1907
" 0.33862935 1 -16.82118432\n"
1908
"#"
,
"\n"
1909
"Au GTH-BP-q11\n"
1910
" 1 0 10\n"
1911
" 0.59000000 1 10.62376865\n"
1912
" 3\n"
1913
" 0.53803750 2 6.00785520 -2.34452337\n"
1914
" 3.02676666\n"
1915
" 0.60560054 2 4.37533897 -4.26458410\n"
1916
" 5.04592396\n"
1917
" 0.43922932 2 -7.29174553 2.89836819\n"
1918
" -3.28644061\n"
1919
"#"
,
"\n"
1920
"H GTH-HCTH120-q1 GTH-HCTH120\n"
1921
" 1\n"
1922
" 0.20000000 2 -4.17956174 0.72571934\n"
1923
" 0\n"
1924
"#"
,
"\n"
1925
"C GTH-HCTH120-q4 GTH-HCTH120\n"
1926
" 2 2\n"
1927
" 0.33476327 2 -8.73799634 1.35592059\n"
1928
" 2\n"
1929
" 0.30224259 1 9.60562026\n"
1930
" 0.29150776 0\n"
1931
"#"
,
"\n"
1932
"N GTH-HCTH120-q5 GTH-HCTH120\n"
1933
" 2 3\n"
1934
" 0.28289705 2 -12.19488993 1.83989918\n"
1935
" 2\n"
1936
" 0.25526540 1 13.60420273\n"
1937
" 0.24618482 0\n"
1938
"#"
,
"\n"
1939
"O GTH-HCTH120-q6 GTH-HCTH120\n"
1940
" 2 4\n"
1941
" 0.24476117 2 -16.35853832 2.42680904\n"
1942
" 2\n"
1943
" 0.22092765 1 18.29885210\n"
1944
" 0.21259318 0\n"
1945
"#"
,
"\n"
1946
"F GTH-HCTH120-q7 GTH-HCTH120\n"
1947
" 2 5\n"
1948
" 0.21555878 2 -21.21402136 3.11524496\n"
1949
" 2\n"
1950
" 0.19472662 1 23.68789289\n"
1951
" 0.18667491 0\n"
1952
"#"
,
"\n"
1953
"P GTH-HCTH120-q5 GTH-HCTH120\n"
1954
" 2 3\n"
1955
" 0.43000000 1 -5.55967117\n"
1956
" 2\n"
1957
" 0.39982658 2 10.60103244 -3.26897992\n"
1958
" 4.22023493\n"
1959
" 0.45131904 1 2.95015425\n"
1960
"#"
,
"\n"
1961
"Ar GTH-HCTH120-q8 GTH-HCTH120\n"
1962
" 2 6\n"
1963
" 0.40000000 1 -7.01660399\n"
1964
" 2\n"
1965
" 0.31726372 2 17.43470209 -5.68655497\n"
1966
" 7.34131090\n"
1967
" 0.35199759 1 4.99753699\n"
1968
"#"
,
"\n"
1969
"H GTH-HCTH407-q1 GTH-HCTH407\n"
1970
" 1\n"
1971
" 0.20000000 2 -4.17855435 0.72595112\n"
1972
" 0\n"
1973
"#"
,
"\n"
1974
"C GTH-HCTH407-q4 GTH-HCTH407\n"
1975
" 2 2\n"
1976
" 0.33895449 2 -8.64070432 1.35762517\n"
1977
" 2\n"
1978
" 0.30236220 1 9.59681173\n"
1979
" 0.29159277 0\n"
1980
"#"
,
"\n"
1981
"N GTH-HCTH407-q5 GTH-HCTH407\n"
1982
" 2 3\n"
1983
" 0.28580927 2 -12.16723704 1.85814414\n"
1984
" 2\n"
1985
" 0.25533910 1 13.60665370\n"
1986
" 0.24645801 0\n"
1987
"#"
,
"\n"
1988
"O GTH-HCTH407-q6 GTH-HCTH407\n"
1989
" 2 4\n"
1990
" 0.24634413 2 -16.39807931 2.45634724\n"
1991
" 2\n"
1992
" 0.22101140 1 18.29754812\n"
1993
" 0.21441275 0\n"
1994
"#"
,
"\n"
1995
"H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA\n"
1996
" 1\n"
1997
" 0.20000000 2 -4.18023680 0.72507482\n"
1998
" 0\n"
1999
"#"
,
"\n"
2000
"He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA\n"
2001
" 2\n"
2002
" 0.20000000 2 -9.11202340 1.69836797\n"
2003
" 0\n"
2004
"#"
,
"\n"
2005
"Li GTH-PADE-q1 GTH-LDA-q1\n"
2006
" 1\n"
2007
" 0.78755305 2 -1.89261247 0.28605968\n"
2008
" 2\n"
2009
" 0.66637518 1 1.85881111\n"
2010
" 1.07930561 1 -0.00589504\n"
2011
"#"
,
"\n"
2012
"Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA\n"
2013
" 3\n"
2014
" 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998\n"
2015
" 0\n"
2016
"#"
,
"\n"
2017
"Be GTH-PADE-q2 GTH-LDA-q2\n"
2018
" 2\n"
2019
" 0.73900865 2 -2.59295078 0.35483893\n"
2020
" 2\n"
2021
" 0.52879656 1 3.06166591\n"
2022
" 0.65815348 1 0.09246196\n"
2023
"#"
,
"\n"
2024
"Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
2025
" 4\n"
2026
" 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943\n"
2027
" 0\n"
2028
"#"
,
"\n"
2029
"B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA\n"
2030
" 2 1\n"
2031
" 0.43392956 2 -5.57864173 0.80425145\n"
2032
" 2\n"
2033
" 0.37384326 1 6.23392822\n"
2034
" 0.36039317 0\n"
2035
"#"
,
"\n"
2036
"C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
2037
" 2 2\n"
2038
" 0.34883045 2 -8.51377110 1.22843203\n"
2039
" 2\n"
2040
" 0.30455321 1 9.52284179\n"
2041
" 0.23267730 0\n"
2042
"#"
,
"\n"
2043
"N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA\n"
2044
" 2 3\n"
2045
" 0.28917923 2 -12.23481988 1.76640728\n"
2046
" 2\n"
2047
" 0.25660487 1 13.55224272\n"
2048
" 0.27013369 0\n"
2049
"#"
,
"\n"
2050
"O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA\n"
2051
" 2 4\n"
2052
" 0.24762086 2 -16.58031797 2.39570092\n"
2053
" 2\n"
2054
" 0.22178614 1 18.26691718\n"
2055
" 0.25682890 0\n"
2056
"#"
,
"\n"
2057
"F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA\n"
2058
" 2 5\n"
2059
" 0.21852465 2 -21.30736112 3.07286942\n"
2060
" 2\n"
2061
" 0.19556721 1 23.58494211\n"
2062
" 0.17426832 0\n"
2063
"#"
,
"\n"
2064
"Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA\n"
2065
" 2 6\n"
2066
" 0.19000000 2 -27.69285182 4.00590585\n"
2067
" 2\n"
2068
" 0.17948804 2 28.50609828 0.41682800\n"
2069
" -1.07624528\n"
2070
" 0.21491271 1 -0.00008991\n"
2071
"#"
,
"\n"
2072
"Na GTH-PADE-q1 GTH-LDA-q1\n"
2073
" 1\n"
2074
" 0.88550938 1 -1.23886713\n"
2075
" 2\n"
2076
" 0.66110390 2 1.84727135 -0.22540903\n"
2077
" 0.58200362\n"
2078
" 0.85711928 1 0.47113258\n"
2079
"#"
,
"\n"
2080
"Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA\n"
2081
" 3 6\n"
2082
" 0.24631780 2 -7.54559253 1.12599671\n"
2083
" 2\n"
2084
" 0.14125125 1 36.55698653\n"
2085
" 0.13966840 1 -10.39208332\n"
2086
"#"
,
"\n"
2087
"Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA\n"
2088
" 4 6\n"
2089
" 0.21094954 2 -19.41900751 2.87133099\n"
2090
" 2\n"
2091
" 0.14154696 1 40.31662629\n"
2092
" 0.10546902 1 -10.89111329\n"
2093
"#"
,
"\n"
2094
"Mg GTH-PADE-q2 GTH-LDA-q2\n"
2095
" 2\n"
2096
" 0.65181169 1 -2.86429746\n"
2097
" 2\n"
2098
" 0.55647814 2 2.97095712 -0.51508390\n"
2099
" 1.32994091\n"
2100
" 0.67756881 1 1.04988101\n"
2101
"#"
,
"\n"
2102
"Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA\n"
2103
" 2 1\n"
2104
" 0.45000000 1 -8.49135116\n"
2105
" 2\n"
2106
" 0.46010427 2 5.08833953 -1.03784325\n"
2107
" 2.67969975\n"
2108
" 0.53674439 1 2.19343827\n"
2109
"#"
,
"\n"
2110
"Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
2111
" 2 2\n"
2112
" 0.44000000 1 -7.33610297\n"
2113
" 2\n"
2114
" 0.42273813 2 5.90692831 -1.26189397\n"
2115
" 3.25819622\n"
2116
" 0.48427842 1 2.72701346\n"
2117
"#"
,
"\n"
2118
"P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA\n"
2119
" 2 3\n"
2120
" 0.43000000 1 -6.65421981\n"
2121
" 2\n"
2122
" 0.38980284 2 6.84213556 -1.49369090\n"
2123
" 3.85669332\n"
2124
" 0.44079585 1 3.28260592\n"
2125
"#"
,
"\n"
2126
"S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA\n"
2127
" 2 4\n"
2128
" 0.42000000 1 -6.55449184\n"
2129
" 2\n"
2130
" 0.36175665 2 7.90530250 -1.73188130\n"
2131
" 4.47169830\n"
2132
" 0.40528502 1 3.86657900\n"
2133
"#"
,
"\n"
2134
"Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA\n"
2135
" 2 5\n"
2136
" 0.41000000 1 -6.86475431\n"
2137
" 2\n"
2138
" 0.33820832 2 9.06223968 -1.96193036\n"
2139
" 5.06568240\n"
2140
" 0.37613709 1 4.46587640\n"
2141
"#"
,
"\n"
2142
"Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA\n"
2143
" 2 6\n"
2144
" 0.40000000 1 -7.10000000\n"
2145
" 2\n"
2146
" 0.31738081 2 10.24948699 -2.16984522\n"
2147
" 5.60251627\n"
2148
" 0.35161921 1 4.97880101\n"
2149
"#"
,
"\n"
2150
"K GTH-PADE-q1 GTH-LDA-q1\n"
2151
" 1\n"
2152
" 0.95000000 0\n"
2153
" 3\n"
2154
" 0.95536395 3 0.91461200 -0.11136800 -0.07324712\n"
2155
" 0.28755094 0.18912326\n"
2156
" -0.30022386\n"
2157
" 1.08641063 2 0.31546177 -0.02881726\n"
2158
" 0.06819410\n"
2159
" 0.72060608 1 -1.52951361\n"
2160
"#"
,
"\n"
2161
"K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA\n"
2162
" 3 6\n"
2163
" 0.40000000 2 -4.98934751 -0.75604821\n"
2164
" 2\n"
2165
" 0.29482550 2 11.23870466 -2.73733893\n"
2166
" 7.06777871\n"
2167
" 0.32235865 2 5.25670239 -0.39677748\n"
2168
" 0.93894690\n"
2169
"#"
,
"\n"
2170
"Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA\n"
2171
" 4 6\n"
2172
" 0.39000000 2 -4.92814602 -1.23285409\n"
2173
" 3\n"
2174
" 0.28190948 2 12.35233956 -2.96571964\n"
2175
" 7.65745518\n"
2176
" 0.31034528 2 5.72242348 -0.39028860\n"
2177
" 0.92359141\n"
2178
" 0.90433011 1 0.01680633\n"
2179
"#"
,
"\n"
2180
"Ca GTH-PADE-q2 GTH-LDA-q2\n"
2181
" 2\n"
2182
" 0.80000000 0\n"
2183
" 3\n"
2184
" 0.66973721 3 1.64501442 -0.59004546 0.07221571\n"
2185
" 1.52349082 -0.18646017\n"
2186
" 0.29599634\n"
2187
" 0.94647402 2 0.58547893 -0.05338365\n"
2188
" 0.12632878\n"
2189
" 0.52654998 1 -3.03232095\n"
2190
"#"
,
"\n"
2191
"Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
2192
" 4 6 1\n"
2193
" 0.38500000 2 7.42503638 -0.48985155\n"
2194
" 3\n"
2195
" 0.35970653 2 6.11958455 0.99282105\n"
2196
" -2.56345293\n"
2197
" 0.24323416 2 6.37661838 2.54239924\n"
2198
" -6.01641469\n"
2199
" 0.25294463 1 -8.02089177\n"
2200
"#"
,
"\n"
2201
"Sc GTH-PADE-q3 GTH-LDA-q3\n"
2202
" 2 0 1\n"
2203
" 0.75000000 0\n"
2204
" 3\n"
2205
" 0.59707941 3 1.83576833 -0.67169514 0.34607449\n"
2206
" 1.73430939 -0.89356049\n"
2207
" 1.41848330\n"
2208
" 0.84799438 2 0.78412669 -0.10426371\n"
2209
" 0.24673297\n"
2210
" 0.45465318 1 -3.85924078\n"
2211
"#"
,
"\n"
2212
"Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
2213
" 4 6 2\n"
2214
" 0.38000000 2 7.54878947 -0.58837666\n"
2215
" 3\n"
2216
" 0.33423466 2 6.92573970 1.21689330\n"
2217
" -3.14200499\n"
2218
" 0.24241582 2 5.07908650 2.65559321\n"
2219
" -6.28428053\n"
2220
" 0.24294750 1 -9.12589591\n"
2221
"#"
,
"\n"
2222
"Ti GTH-PADE-q4 GTH-LDA-q4\n"
2223
" 2 0 2\n"
2224
" 0.72000000 0\n"
2225
" 3\n"
2226
" 0.52841076 3 1.86661330 -0.55779994 0.89250253\n"
2227
" 1.44023325 -2.30443161\n"
2228
" 3.65817177\n"
2229
" 0.79114554 2 0.96791577 -0.11016023\n"
2230
" 0.26068669\n"
2231
" 0.40871178 1 -4.82645635\n"
2232
"#"
,
"\n"
2233
"V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
2234
" 4 6 3\n"
2235
" 0.37500000 2 4.94129058 -0.09644336\n"
2236
" 3\n"
2237
" 0.32665112 2 7.65939048 1.50745391\n"
2238
" -3.89222925\n"
2239
" 0.24640748 2 4.25623049 2.51062024\n"
2240
" -5.94121187\n"
2241
" 0.24079150 1 -8.82851757\n"
2242
"#"
,
"\n"
2243
"V GTH-PADE-q5 GTH-LDA-q5\n"
2244
" 2 0 3\n"
2245
" 0.69000000 0\n"
2246
" 3\n"
2247
" 0.51470421 3 2.20866978 -0.73461318 0.75055919\n"
2248
" 1.89676307 -1.93793550\n"
2249
" 3.07637723\n"
2250
" 0.74350381 2 1.11575121 -0.12113126\n"
2251
" 0.28664887\n"
2252
" 0.37488959 1 -5.84163317\n"
2253
"#"
,
"\n"
2254
"Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA\n"
2255
" 3 6 5\n"
2256
" 0.37000000 2 5.11336166 -0.64681932\n"
2257
" 3\n"
2258
" 0.30601140 2 8.61783515 1.60252229\n"
2259
" -4.13769475\n"
2260
" 0.24108964 2 3.16158758 2.12679104\n"
2261
" -5.03290619\n"
2262
" 0.21957702 1 -11.15786828\n"
2263
"#"
,
"\n"
2264
"Cr GTH-PADE-q6 GTH-LDA-q6\n"
2265
" 1 0 5\n"
2266
" 0.66000000 0\n"
2267
" 3\n"
2268
" 0.49857767 3 2.40075556 -0.80261251 0.72025801\n"
2269
" 2.07233658 -1.85969818\n"
2270
" 2.95217934\n"
2271
" 0.71976824 2 1.14555658 -0.11757619\n"
2272
" 0.27823604\n"
2273
" 0.35434060 1 -6.61587832\n"
2274
"#"
,
"\n"
2275
"Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA\n"
2276
" 4 6 5\n"
2277
" 0.36500000 2 6.74868332 -0.57656900\n"
2278
" 3\n"
2279
" 0.28075266 2 9.37953150 2.15929667\n"
2280
" -5.57528002\n"
2281
" 0.25453567 2 0.37117568 1.78710271\n"
2282
" -4.22905690\n"
2283
" 0.22142210 1 -12.11538453\n"
2284
"#"
,
"\n"
2285
"Mn GTH-PADE-q7 GTH-LDA-q7\n"
2286
" 2 0 5\n"
2287
" 0.64000000 0\n"
2288
" 3\n"
2289
" 0.48124608 3 2.79903057 -0.96286281 0.62594958\n"
2290
" 2.48610107 -1.61619487\n"
2291
" 2.56562982\n"
2292
" 0.66930432 2 1.36877564 -0.13385695\n"
2293
" 0.31676337\n"
2294
" 0.32776314 1 -7.99541784\n"
2295
"#"
,
"\n"
2296
"Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA\n"
2297
" 4 6 6\n"
2298
" 0.36000000 2 5.39250667 -0.03006638\n"
2299
" 3\n"
2300
" 0.26926810 2 10.19372276 2.64717717\n"
2301
" -6.83498206\n"
2302
" 0.24768563 2 0.14561261 2.21217195\n"
2303
" -5.23495429\n"
2304
" 0.22302105 1 -12.02694100\n"
2305
"#"
,
"\n"
2306
"Fe GTH-PADE-q8 GTH-LDA-q8\n"
2307
" 2 0 6\n"
2308
" 0.61000000 0\n"
2309
" 3\n"
2310
" 0.45448200 3 3.01664046 -1.00040646 0.79478164\n"
2311
" 2.58303836 -2.05211737\n"
2312
" 3.25763534\n"
2313
" 0.63890282 2 1.49964199 -0.13812935\n"
2314
" 0.32687369\n"
2315
" 0.30873177 1 -9.14535371\n"
2316
"#"
,
"\n"
2317
"Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA\n"
2318
" 4 6 7\n"
2319
" 0.35500000 2 3.41839094 0.48207820\n"
2320
" 3\n"
2321
" 0.25914047 2 11.19522589 3.03867482\n"
2322
" -7.84582466\n"
2323
" 0.25142451 2 -0.55146375 1.96043558\n"
2324
" -4.63923731\n"
2325
" 0.22166454 1 -12.07535366\n"
2326
"#"
,
"\n"
2327
"Co GTH-PADE-q9 GTH-LDA-q9\n"
2328
" 2 0 7\n"
2329
" 0.58000000 0\n"
2330
" 3\n"
2331
" 0.44045735 3 3.33497825 -1.11276628 0.75413362\n"
2332
" 2.87315017 -1.94716465\n"
2333
" 3.09102805\n"
2334
" 0.61004847 2 1.63400481 -0.15047260\n"
2335
" 0.35608316\n"
2336
" 0.29166058 1 -10.35880017\n"
2337
"#"
,
"\n"
2338
"Ni GTH-PADE-q10 GTH-LDA-q10\n"
2339
" 2 0 8\n"
2340
" 0.56000000 0\n"
2341
" 3\n"
2342
" 0.42539870 3 3.61965071 -1.19635099 0.74622158\n"
2343
" 3.08896496 -1.92673583\n"
2344
" 3.05859831\n"
2345
" 0.58408076 2 1.74222007 -0.16325873\n"
2346
" 0.38634067\n"
2347
" 0.27811348 1 -11.60842823\n"
2348
"#"
,
"\n"
2349
"Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA\n"
2350
" 4 6 8\n"
2351
" 0.35000000 2 3.61031072 0.44963832\n"
2352
" 3\n"
2353
" 0.24510489 2 12.16113071 3.51625420\n"
2354
" -9.07892931\n"
2355
" 0.23474136 2 -0.82062357 2.54774737\n"
2356
" -6.02907069\n"
2357
" 0.21494950 1 -13.39506212\n"
2358
"#"
,
"\n"
2359
"Cu GTH-PADE-q1 GTH-LDA-q1\n"
2360
" 1\n"
2361
" 0.58000000 0\n"
2362
" 3\n"
2363
" 0.84328288 3 0.97578662 0.31838619 -0.03250652\n"
2364
" -0.82206962 0.08393147\n"
2365
" -0.13323707\n"
2366
" 1.08954266 2 0.02457986 0.10522210\n"
2367
" -0.24900093\n"
2368
" 1.29160225 1 -0.06529209\n"
2369
"#"
,
"\n"
2370
"Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
2371
" 1 0 10\n"
2372
" 0.53000000 0\n"
2373
" 3\n"
2374
" 0.42373431 3 3.88805001 -1.26901549 0.55872509\n"
2375
" 3.27658391 -1.44262198\n"
2376
" 2.29009139\n"
2377
" 0.57217697 2 1.75127242 -0.15844220\n"
2378
" 0.37494269\n"
2379
" 0.26614275 1 -12.67695749\n"
2380
"#"
,
"\n"
2381
"Cu GTH-PADE-q19 GTH-LDA-q19\n"
2382
" 3 6 10\n"
2383
" 0.34500000 2 0.38158866 1.38680111\n"
2384
" 3\n"
2385
" 0.25131927 2 0.03400360 11.19862293\n"
2386
" -14.45736004\n"
2387
" 0.22038147 2 -14.27160096 16.04403507\n"
2388
" -18.98355830\n"
2389
" 0.21773897 1 -12.50830997\n"
2390
"#"
,
"\n"
2391
"Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
2392
" 2 0 10\n"
2393
" 0.51000000 0\n"
2394
" 3\n"
2395
" 0.40086620 3 4.27870973 -1.40486350 0.69522313\n"
2396
" 3.62734196 -1.79505840\n"
2397
" 2.84956686\n"
2398
" 0.53961806 2 2.02388400 -0.18244417\n"
2399
" 0.43174171\n"
2400
" 0.25215059 1 -14.33836841\n"
2401
"#"
,
"\n"
2402
"Zn GTH-PADE-q2 GTH-LDA-q2\n"
2403
" 2\n"
2404
" 0.57000000 0\n"
2405
" 3\n"
2406
" 0.64071219 3 2.08855724 0.08453570 -0.22965773\n"
2407
" -0.21827024 0.59297371\n"
2408
" -0.94131659\n"
2409
" 0.96760483 2 0.16354600 0.09596150\n"
2410
" -0.22708635\n"
2411
" 1.33035200 1 0.01048578\n"
2412
"#"
,
"\n"
2413
"Zn GTH-PADE-q20 GTH-LDA-q20\n"
2414
" 4 6 10\n"
2415
" 0.34000000 2 -0.62164886 1.27422289\n"
2416
" 3\n"
2417
" 0.23892824 2 0.30844368 12.35877752\n"
2418
" -15.95511318\n"
2419
" 0.23960139 2 -9.43744220 8.39596370\n"
2420
" -9.93423822\n"
2421
" 0.20656246 1 -14.03217427\n"
2422
"#"
,
"\n"
2423
"Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
2424
" 2 1 10\n"
2425
" 0.49000000 0\n"
2426
" 3\n"
2427
" 0.39530156 3 12.45703651 -7.08541671 1.84712738\n"
2428
" 12.15158654 -4.76926238\n"
2429
" 3.78548466\n"
2430
" 0.58085441 2 1.57898606 0.32869270\n"
2431
" -0.38891444\n"
2432
" 0.23908100 1 -16.13575103\n"
2433
"#"
,
"\n"
2434
"Ga GTH-PADE-q3 GTH-LDA-q3\n"
2435
" 2 1\n"
2436
" 0.56000000 0\n"
2437
" 3\n"
2438
" 0.61079074 3 2.36932516 0.09644314 -0.13462450\n"
2439
" -0.24901512 0.34759896\n"
2440
" -0.55179624\n"
2441
" 0.70459583 2 0.74630529 0.21683799\n"
2442
" -0.51313234\n"
2443
" 0.98257967 1 0.07543656\n"
2444
"#"
,
"\n"
2445
"Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
2446
" 2 2\n"
2447
" 0.54000000 0\n"
2448
" 3\n"
2449
" 0.49374254 3 3.82689099 -0.42611775 -0.32795553\n"
2450
" 1.10023129 0.84677753\n"
2451
" -1.34421765\n"
2452
" 0.60106438 2 1.36251781 0.26511216\n"
2453
" -0.62736987\n"
2454
" 0.78836851 1 0.19120485\n"
2455
"#"
,
"\n"
2456
"As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA\n"
2457
" 2 3\n"
2458
" 0.52000000 0\n"
2459
" 3\n"
2460
" 0.45640025 3 4.56076106 -0.65545935 -0.33517391\n"
2461
" 1.69238876 0.86541531\n"
2462
" -1.37380421\n"
2463
" 0.55056168 2 1.81224664 0.27329186\n"
2464
" -0.64672658\n"
2465
" 0.68528272 1 0.31237276\n"
2466
"#"
,
"\n"
2467
"Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA\n"
2468
" 2 4\n"
2469
" 0.51000000 0\n"
2470
" 3\n"
2471
" 0.43253108 3 5.14513084 -0.79473967 -0.33405137\n"
2472
" 2.05200900 0.86251693\n"
2473
" -1.36920317\n"
2474
" 0.47247252 2 2.85880607 0.24960384\n"
2475
" -0.59067050\n"
2476
" 0.61342013 1 0.43482888\n"
2477
"#"
,
"\n"
2478
"Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA\n"
2479
" 2 5\n"
2480
" 0.50000000 0\n"
2481
" 3\n"
2482
" 0.42820734 3 5.39883713 -0.70499608 -0.32301656\n"
2483
" 1.82029205 0.83402517\n"
2484
" -1.32397392\n"
2485
" 0.45532308 2 3.10882269 0.26715405\n"
2486
" -0.63220188\n"
2487
" 0.55784727 1 0.55590294\n"
2488
"#"
,
"\n"
2489
"Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA\n"
2490
" 2 6\n"
2491
" 0.50000000 0\n"
2492
" 3\n"
2493
" 0.41075893 3 5.91119429 -0.76196004 -0.35573234\n"
2494
" 1.96737236 0.91849694\n"
2495
" -1.45806869\n"
2496
" 0.43025641 2 3.52435692 0.29208431\n"
2497
" -0.69119763\n"
2498
" 0.51712005 1 0.62922850\n"
2499
"#"
,
"\n"
2500
"Rb GTH-PADE-q1 GTH-LDA-q1\n"
2501
" 1\n"
2502
" 1.09620685 2 0.84733274 -0.74812032\n"
2503
" 3\n"
2504
" 0.95569909 3 0.88746022 -0.34976454 -0.00164684\n"
2505
" 0.90308815 0.00425212\n"
2506
" -0.00675003\n"
2507
" 1.15668058 2 0.46173448 -0.14203355\n"
2508
" 0.33611273\n"
2509
" 0.66432256 1 -1.36293829\n"
2510
"#"
,
"\n"
2511
"Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA\n"
2512
" 3 6\n"
2513
" 0.49000000 2 4.50415106 -0.74101810\n"
2514
" 3\n"
2515
" 0.28230077 2 9.53632920 -3.67415744\n"
2516
" 9.48663373\n"
2517
" 0.30188614 2 2.20959243 -2.31371511\n"
2518
" 5.47524928\n"
2519
" 0.51489528 1 0.44937574\n"
2520
"#"
,
"\n"
2521
"Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA\n"
2522
" 4 6\n"
2523
" 0.48000000 2 5.57145509 -1.07996304\n"
2524
" 3\n"
2525
" 0.27544056 2 9.99513531 -3.61608019\n"
2526
" 9.33667892\n"
2527
" 0.30224313 2 3.16912572 -1.71111259\n"
2528
" 4.04923144\n"
2529
" 0.50204544 1 0.43872821\n"
2530
"#"
,
"\n"
2531
"Sr GTH-PADE-q2 GTH-LDA-q2\n"
2532
" 2\n"
2533
" 1.01000000 2 0.68474888 -0.06212465\n"
2534
" 3\n"
2535
" 0.83756431 3 1.20039504 -0.35889978 -0.07706135\n"
2536
" 0.92667525 0.19897155\n"
2537
" -0.31585755\n"
2538
" 1.17417825 2 0.43998339 -0.00771915\n"
2539
" 0.01826685\n"
2540
" 0.74317548 1 -1.38699026\n"
2541
"#"
,
"\n"
2542
"Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
2543
" 4 6 1\n"
2544
" 0.47500000 2 6.89262113 -1.44841137\n"
2545
" 3\n"
2546
" 0.25929613 2 11.06849407 -4.05874563\n"
2547
" 10.47963616\n"
2548
" 0.28851147 2 3.01907548 -1.80967899\n"
2549
" 4.28248210\n"
2550
" 0.50364209 2 0.33991901 -0.00795600\n"
2551
" 0.01804251\n"
2552
"#"
,
"\n"
2553
"Y GTH-PADE-q3 GTH-LDA-q3\n"
2554
" 2 0 1\n"
2555
" 0.90000000 1 -0.34389132\n"
2556
" 3\n"
2557
" 0.78245699 3 1.52065466 -0.57489340 -0.04611453\n"
2558
" 1.48436836 0.11906721\n"
2559
" -0.18901334\n"
2560
" 0.94986375 2 0.78095000 -0.15582064\n"
2561
" 0.36873894\n"
2562
" 0.65385060 2 -1.25692979 0.03323415\n"
2563
" -0.07536797\n"
2564
"#"
,
"\n"
2565
"Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
2566
" 4 6 2\n"
2567
" 0.47000000 2 6.34261837 -1.73217100\n"
2568
" 3\n"
2569
" 0.26250960 2 11.10177456 -3.71411720\n"
2570
" 9.58980939\n"
2571
" 0.28881376 2 3.44681955 -1.78708731\n"
2572
" 4.22902044\n"
2573
" 0.58825239 2 0.33463695 0.08621617\n"
2574
" -0.19551990\n"
2575
"#"
,
"\n"
2576
"Zr GTH-PADE-q4 GTH-LDA-q4\n"
2577
" 2 0 2\n"
2578
" 0.75000000 1 -0.78261098\n"
2579
" 3\n"
2580
" 0.64999821 3 1.73987747 -0.92494916 0.29407499\n"
2581
" 2.38820846 -0.75929835\n"
2582
" 1.20534876\n"
2583
" 0.87440769 2 1.01829381 -0.22321509\n"
2584
" 0.52822332\n"
2585
" 0.63066761 2 -1.17391057 -0.09356197\n"
2586
" 0.21217861\n"
2587
"#"
,
"\n"
2588
"Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
2589
" 3 6 4\n"
2590
" 0.46000000 2 13.50539360 0.75243372\n"
2591
" 3\n"
2592
" 0.39370802 2 3.22202457 1.78131738\n"
2593
" -4.59934171\n"
2594
" 0.40362557 2 -0.82203677 0.94968536\n"
2595
" -2.24736575\n"
2596
" 0.51364405 2 -1.48984771 -0.36326930\n"
2597
" 0.82381733\n"
2598
"#"
,
"\n"
2599
"Nb GTH-PADE-q5 GTH-LDA-q5\n"
2600
" 1 0 4\n"
2601
" 0.72400000 1 4.02105754\n"
2602
" 3\n"
2603
" 0.69970828 2 1.53265135 -0.55316427\n"
2604
" 1.42826399\n"
2605
" 0.84667164 2 0.60967518 -0.25218878\n"
2606
" 0.59678759\n"
2607
" 0.51607226 2 -2.69682993 0.74741000\n"
2608
" -1.69496657\n"
2609
"#"
,
"\n"
2610
"Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA\n"
2611
" 3 6 5\n"
2612
" 0.43000000 2 16.23745228 1.49653613\n"
2613
" 3\n"
2614
" 0.37625527 2 3.36242551 2.04852792\n"
2615
" -5.28927635\n"
2616
" 0.36173435 2 -0.37957075 1.71892268\n"
2617
" -4.06771350\n"
2618
" 0.52582812 2 -1.54321130 -0.47376044\n"
2619
" 1.07438769\n"
2620
"#"
,
"\n"
2621
"Mo GTH-PADE-q6 GTH-LDA-q6\n"
2622
" 1 0 5\n"
2623
" 0.69900000 1 7.99586821\n"
2624
" 3\n"
2625
" 0.67812595 2 1.28960728 -0.38656751\n"
2626
" 0.99811301\n"
2627
" 0.80077140 2 0.30141226 -0.31338933\n"
2628
" 0.74161451\n"
2629
" 0.45338393 2 -2.80970771 3.00775463\n"
2630
" -6.82094635\n"
2631
"#"
,
"\n"
2632
"Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA\n"
2633
" 3 6 6\n"
2634
" 0.43000001 2 14.91001129 1.04638147\n"
2635
" 3\n"
2636
" 0.36972111 2 3.91740844 2.04044213\n"
2637
" -5.26839892\n"
2638
" 0.35777235 2 -0.27000007 1.57949660\n"
2639
" -3.73777116\n"
2640
" 0.51048733 2 -1.58670910 -0.49930056\n"
2641
" 1.13230724\n"
2642
"#"
,
"\n"
2643
"Tc GTH-PADE-q7 GTH-LDA-q7\n"
2644
" 1 0 6\n"
2645
" 0.67300000 1 13.31538067\n"
2646
" 3\n"
2647
" 0.67761188 2 0.81921767 -0.13495786\n"
2648
" 0.34845968\n"
2649
" 0.78427538 2 0.02867266 -0.27820911\n"
2650
" 0.65836292\n"
2651
" 0.51988975 2 -5.98422427 -0.31829379\n"
2652
" 0.72182246\n"
2653
"#"
,
"\n"
2654
"Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA\n"
2655
" 3 6 7\n"
2656
" 0.43000000 2 13.58257130 0.59622675\n"
2657
" 3\n"
2658
" 0.36408374 2 4.48063220 2.04055059\n"
2659
" -5.26867898\n"
2660
" 0.36405317 2 -0.32037214 1.29296495\n"
2661
" -3.05971353\n"
2662
" 0.49585036 2 -1.59787017 -0.51393501\n"
2663
" 1.16549505\n"
2664
"#"
,
"\n"
2665
"Ru GTH-PADE-q8 GTH-LDA-q8\n"
2666
" 1 0 7\n"
2667
" 0.64721429 1 8.68772333\n"
2668
" 3\n"
2669
" 0.62565612 2 1.63786602 -0.51484914\n"
2670
" 1.32933477\n"
2671
" 0.74642487 2 0.63901157 -0.27483407\n"
2672
" 0.65037612\n"
2673
" 0.44035802 2 -4.88336495 1.35098513\n"
2674
" -3.06374629\n"
2675
"#"
,
"\n"
2676
"Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA\n"
2677
" 3 6 8\n"
2678
" 0.42000000 2 15.22501231 0.41591145\n"
2679
" 3\n"
2680
" 0.35005185 2 4.71529244 2.24847003\n"
2681
" -5.80552464\n"
2682
" 0.35025339 2 -0.50469386 1.42536937\n"
2683
" -3.37303956\n"
2684
" 0.49694980 2 -1.68559431 -0.61192127\n"
2685
" 1.38770701\n"
2686
"#"
,
"\n"
2687
"Rh GTH-PADE-q9 GTH-LDA-q9\n"
2688
" 1 0 8\n"
2689
" 0.62142857 1 5.39796233\n"
2690
" 3\n"
2691
" 0.59807881 2 2.24211131 -0.83330981\n"
2692
" 2.15159669\n"
2693
" 0.70958567 2 1.15527830 -0.29785195\n"
2694
" 0.70484635\n"
2695
" 0.36920687 2 -1.05305819 4.81701344\n"
2696
" -10.92395969\n"
2697
"#"
,
"\n"
2698
"Pd GTH-PADE-q10 GTH-LDA-q10\n"
2699
" 0 0 10\n"
2700
" 0.59600000 1 5.20966476\n"
2701
" 3\n"
2702
" 0.58220422 2 2.41107608 -0.89811395\n"
2703
" 2.31892024\n"
2704
" 0.68878713 2 1.22725330 -0.32032214\n"
2705
" 0.75802053\n"
2706
" 0.44283523 2 -4.37713124 -0.18223540\n"
2707
" 0.41327105\n"
2708
"#"
,
"\n"
2709
"Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA\n"
2710
" 2 6 10\n"
2711
" 0.41000000 2 15.72025922 0.14076508\n"
2712
" 3\n"
2713
" 0.34215063 2 5.17768606 2.26678707\n"
2714
" -5.85281906\n"
2715
" 0.34311064 2 -0.37256076 1.37706395\n"
2716
" -3.25872809\n"
2717
" 0.49491624 2 -1.60827298 -0.63789470\n"
2718
" 1.44660922\n"
2719
"#"
,
"\n"
2720
"Ag GTH-PADE-q1 GTH-LDA-q1\n"
2721
" 1\n"
2722
" 0.65000000 1 -2.37606096\n"
2723
" 3\n"
2724
" 1.01270456 3 0.89793134 0.28982424 0.00726736\n"
2725
" -0.74832297 -0.01876424\n"
2726
" 0.02978730\n"
2727
" 1.23584202 2 0.13008068 0.11726324\n"
2728
" -0.27749548\n"
2729
" 1.01615913 1 -0.03884235\n"
2730
"#"
,
"\n"
2731
"Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
2732
" 1 0 10\n"
2733
" 0.57000000 1 1.01705324\n"
2734
" 3\n"
2735
" 0.49890039 3 2.99028401 -1.51526425 0.53817162\n"
2736
" 3.91239548 -1.38955314\n"
2737
" 2.20584723\n"
2738
" 0.63000853 2 1.81396786 -0.55123072\n"
2739
" 1.30444997\n"
2740
" 0.38765955 2 -3.42007573 0.44975502\n"
2741
" -1.01994852\n"
2742
"#"
,
"\n"
2743
"Ag GTH-PADE-q19 GTH-LDA-q19\n"
2744
" 3 6 10\n"
2745
" 0.40000000 2 26.10213544 -5.21734352\n"
2746
" 3\n"
2747
" 0.30814467 2 1.55692822 3.68811443\n"
2748
" -4.76133525\n"
2749
" 0.42100419 2 0.24550848 -0.89060050\n"
2750
" 1.05377272\n"
2751
" 0.44722234 2 1.87011922 -3.09368795\n"
2752
" 3.50791241\n"
2753
"#"
,
"\n"
2754
"Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
2755
" 2 0 10\n"
2756
" 0.55000000 1 2.38271306\n"
2757
" 3\n"
2758
" 0.49150479 3 3.20793247 -1.60378823 0.38651363\n"
2759
" 4.14096341 -0.99797390\n"
2760
" 1.58423446\n"
2761
" 0.59856481 2 1.94014994 -0.64058146\n"
2762
" 1.51589242\n"
2763
" 0.37787436 2 -4.19007193 0.33960669\n"
2764
" -0.77015558\n"
2765
"#"
,
"\n"
2766
"Cd GTH-PADE-q2 GTH-LDA-q2\n"
2767
" 2\n"
2768
" 0.62500000 1 -1.79683799\n"
2769
" 3\n"
2770
" 0.82846467 3 1.48529241 0.16450606 -0.09953846\n"
2771
" -0.42475283 0.25700719\n"
2772
" -0.40798627\n"
2773
" 0.97287254 2 0.46920843 0.18936149\n"
2774
" -0.44811107\n"
2775
" 1.24094900 1 0.06541164\n"
2776
"#"
,
"\n"
2777
"In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
2778
" 2 1 10\n"
2779
" 0.53000000 1 2.39540385\n"
2780
" 3\n"
2781
" 0.47408054 3 3.55441064 -1.84126870 0.38183068\n"
2782
" 4.75413535 -0.98588258\n"
2783
" 1.56504008\n"
2784
" 0.55981945 2 2.22366425 -0.86006177\n"
2785
" 2.03527762\n"
2786
" 0.36048751 2 -4.56641372 0.34120718\n"
2787
" -0.77378515\n"
2788
"#"
,
"\n"
2789
"In GTH-PADE-q3 GTH-LDA-q3\n"
2790
" 2 1\n"
2791
" 0.61000000 1 2.86577676\n"
2792
" 3\n"
2793
" 0.77060197 3 1.25619360 0.15385620 -0.06790534\n"
2794
" -0.39725499 0.17533083\n"
2795
" -0.27832906\n"
2796
" 0.85813160 2 0.49445864 0.16091263\n"
2797
" -0.38078878\n"
2798
" 1.08869090 1 0.12920778\n"
2799
"#"
,
"\n"
2800
"Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
2801
" 2 2\n"
2802
" 0.60500000 1 4.61091234\n"
2803
" 3\n"
2804
" 0.66354369 3 1.64879146 0.05498623 -0.14066273\n"
2805
" -0.14197384 0.36318961\n"
2806
" -0.57654563\n"
2807
" 0.74586492 2 0.76935544 0.18807652\n"
2808
" -0.44507028\n"
2809
" 0.94445897 1 0.22511508\n"
2810
"#"
,
"\n"
2811
"Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA\n"
2812
" 2 3\n"
2813
" 0.59000000 1 6.68022783\n"
2814
" 3\n"
2815
" 0.59768356 3 1.95147672 -0.01453812 -0.19191821\n"
2816
" 0.03753727 0.49553069\n"
2817
" -0.78663058\n"
2818
" 0.67212205 2 0.97031285 0.19722998\n"
2819
" -0.46673132\n"
2820
" 0.85655729 1 0.30010262\n"
2821
"#"
,
"\n"
2822
"Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA\n"
2823
" 2 4\n"
2824
" 0.57500000 1 9.38708481\n"
2825
" 3\n"
2826
" 0.55645602 3 2.04689031 0.01136047 -0.21497109\n"
2827
" -0.02933260 0.55505297\n"
2828
" -0.88111927\n"
2829
" 0.61526187 2 1.03347754 0.20333245\n"
2830
" -0.48117240\n"
2831
" 0.80510072 1 0.31741073\n"
2832
"#"
,
"\n"
2833
"I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA\n"
2834
" 2 5\n"
2835
" 0.56000000 1 14.66182521\n"
2836
" 3\n"
2837
" 0.55283008 3 1.33805374 0.32333643 -0.11404312\n"
2838
" -0.83485108 0.29445806\n"
2839
" -0.46743768\n"
2840
" 0.56225147 2 0.67449617 0.24415947\n"
2841
" -0.57778676\n"
2842
" 0.79432495 1 0.22434543\n"
2843
"#"
,
"\n"
2844
"Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA\n"
2845
" 2 6\n"
2846
" 0.56000000 1 12.73427972\n"
2847
" 3\n"
2848
" 0.50737118 3 2.23645069 0.15629453 -0.27630331\n"
2849
" -0.40355073 0.71341207\n"
2850
" -1.13250655\n"
2851
" 0.54102371 2 1.13004299 0.31810091\n"
2852
" -0.75276413\n"
2853
" 0.72982111 1 0.28013078\n"
2854
"#"
,
"\n"
2855
"Cs GTH-PADE-q1 GTH-LDA-q1\n"
2856
" 1\n"
2857
" 1.20000000 0\n"
2858
" 3\n"
2859
" 1.22473727 3 0.61152657 -0.09288578 -0.07173455\n"
2860
" 0.23983005 0.18521782\n"
2861
" -0.29402418\n"
2862
" 1.28047759 2 0.24489277 -0.09604275\n"
2863
" 0.22727863\n"
2864
" 1.10752212 1 -0.54216260\n"
2865
"#"
,
"\n"
2866
"Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA\n"
2867
" 3 6\n"
2868
" 0.54000000 2 35.23443810 -3.31807009\n"
2869
" 4\n"
2870
" 0.45682103 2 -0.28237849 1.07705949\n"
2871
" -2.78095565\n"
2872
" 0.36246700 2 -2.69673321 0.96809883\n"
2873
" -2.29093996\n"
2874
" 0.76146205 1 0.18375440\n"
2875
" 0.33350703 1 -17.94825944\n"
2876
"#"
,
"\n"
2877
"Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA\n"
2878
" 4 6\n"
2879
" 0.54000000 2 24.47865325 -2.50084994\n"
2880
" 4\n"
2881
" 0.51477613 2 1.04672903 0.37847454\n"
2882
" -0.97721707\n"
2883
" 0.37519011 2 -0.20243912 -0.28749217\n"
2884
" 0.68033065\n"
2885
" 0.66540319 1 0.37841850\n"
2886
" 0.30492043 1 -18.79520777\n"
2887
"#"
,
"\n"
2888
"Ba GTH-PADE-q2 GTH-LDA-q2\n"
2889
" 2\n"
2890
" 1.20000000 0\n"
2891
" 3\n"
2892
" 1.01618684 3 0.92259259 -0.29570030 -0.08135711\n"
2893
" 0.76349489 0.21006316\n"
2894
" -0.33346493\n"
2895
" 1.24987991 2 0.44716820 -0.06384326\n"
2896
" 0.15108073\n"
2897
" 0.93715823 1 -0.71893382\n"
2898
"#"
,
"\n"
2899
"La GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
2900
" 4 6 1\n"
2901
" 0.53500000 2 19.90930823 -1.47483023\n"
2902
" 4\n"
2903
" 0.55177542 2 1.29327192 0.43447877\n"
2904
" -1.12181937\n"
2905
" 0.47630806 3 1.17252682 0.35023609 0.00887640\n"
2906
" -0.82880986 -0.02100539\n"
2907
" 0.02985728\n"
2908
" 0.62667220 1 0.32837704\n"
2909
" 0.29931017 1 -18.26943896\n"
2910
"#"
,
"\n"
2911
"Ce GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
2912
" 4 6 1 1\n"
2913
" 0.53500000 2 18.26801534 -0.63048034\n"
2914
" 4\n"
2915
" 0.52642558 2 -0.68453554 1.78656499\n"
2916
" -2.30644548\n"
2917
" 0.49085089 2 -1.02722427 1.53667473\n"
2918
" -1.81821806\n"
2919
" 0.69222809 1 0.06340682\n"
2920
" 0.30390134 1 -17.54564801\n"
2921
"#"
,
"\n"
2922
"Pr GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
2923
" 4 6 0 3\n"
2924
" 0.53208333 2 18.42473909 -0.65766893\n"
2925
" 4\n"
2926
" 0.52684996 2 1.01262106 0.66537143\n"
2927
" -1.71798165\n"
2928
" 0.45889736 2 1.11706004 0.78265878\n"
2929
" -1.85210872\n"
2930
" 0.74760989 1 0.01757109\n"
2931
" 0.30077296 1 -17.89711891\n"
2932
"#"
,
"\n"
2933
"Nd GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA\n"
2934
" 4 6 0 4\n"
2935
" 0.52916670 2 17.81503043 -0.59479767\n"
2936
" 4\n"
2937
" 0.50299986 2 1.52910988 0.83413680\n"
2938
" -2.15373194\n"
2939
" 0.46701290 2 0.72155346 0.69619548\n"
2940
" -1.64749920\n"
2941
" 0.32528958 1 -0.54324017\n"
2942
" 0.29474281 1 -18.52022760\n"
2943
"#"
,
"\n"
2944
"Pm GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA\n"
2945
" 4 6 0 5\n"
2946
" 0.52625000 2 18.25172292 -0.49210744\n"
2947
" 4\n"
2948
" 0.48987856 2 1.30897757 0.97124774\n"
2949
" -2.50775088\n"
2950
" 0.47226016 2 0.16051238 0.66146221\n"
2951
" -1.56530527\n"
2952
" 0.47370914 1 -0.42995241\n"
2953
" 0.29152653 1 -19.30505668\n"
2954
"#"
,
"\n"
2955
"Sm GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA\n"
2956
" 4 6 0 6\n"
2957
" 0.52333337 2 17.20679172 -0.53280292\n"
2958
" 4\n"
2959
" 0.47967676 2 1.72363519 1.02996853\n"
2960
" -2.65936731\n"
2961
" 0.49059775 2 -0.08240311 0.46948681\n"
2962
" -1.11100858\n"
2963
" 0.47084026 1 -0.41063034\n"
2964
" 0.28404049 1 -19.98429201\n"
2965
"#"
,
"\n"
2966
"Eu GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA\n"
2967
" 4 6 0 7\n"
2968
" 0.52041668 2 17.37351625 -0.64846778\n"
2969
" 4\n"
2970
" 0.46904261 2 1.76363790 1.12972280\n"
2971
" -2.91693172\n"
2972
" 0.44590722 2 0.51804594 0.90228057\n"
2973
" -2.13518554\n"
2974
" 0.49003840 1 -0.42611996\n"
2975
" 0.27840129 1 -20.94652763\n"
2976
"#"
,
"\n"
2977
"Gd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA\n"
2978
" 4 6 0 8\n"
2979
" 0.51750004 2 17.51255640 -0.71953420\n"
2980
" 4\n"
2981
" 0.46201372 2 1.55185591 1.18850339\n"
2982
" -3.06870256\n"
2983
" 0.45695327 2 -0.05834713 0.71741382\n"
2984
" -1.69771095\n"
2985
" 0.48236813 1 -0.56260077\n"
2986
" 0.27338980 1 -21.92349011\n"
2987
"#"
,
"\n"
2988
"Tb GTH-PADE-q19 GTH-LDA-q19 GTH-PADE GTH-LDA\n"
2989
" 4 6 0 9\n"
2990
" 0.51458335 2 17.60361623 -0.82808004\n"
2991
" 4\n"
2992
" 0.44869439 2 1.71848088 1.33046245\n"
2993
" -3.43523929\n"
2994
" 0.42422013 2 0.56239978 1.17553634\n"
2995
" -2.78182671\n"
2996
" 0.48280866 1 -0.62580219\n"
2997
" 0.26825995 1 -22.91169709\n"
2998
"#"
,
"\n"
2999
"Dy GTH-PADE-q20 GTH-LDA-q20 GTH-PADE GTH-LDA\n"
3000
" 4 6 0 10\n"
3001
" 0.51166666 2 16.99433138 -0.95529792\n"
3002
" 4\n"
3003
" 0.44059045 2 1.94031950 1.37870375\n"
3004
" -3.55979777\n"
3005
" 0.43464206 2 0.01431536 0.86469335\n"
3006
" -2.04623793\n"
3007
" 0.46722880 1 -0.66892417\n"
3008
" 0.26167045 1 -23.92235817\n"
3009
"#"
,
"\n"
3010
"Ho GTH-PADE-q21 GTH-LDA-q21 GTH-PADE GTH-LDA\n"
3011
" 4 6 0 11\n"
3012
" 0.50875002 2 16.78157003 -1.17351448\n"
3013
" 4\n"
3014
" 0.43221176 2 2.05279689 1.42314101\n"
3015
" -3.67453429\n"
3016
" 0.42013792 2 0.25329464 0.99529117\n"
3017
" -2.35528878\n"
3018
" 0.44713057 1 -0.74286267\n"
3019
" 0.25499226 1 -25.19721081\n"
3020
"#"
,
"\n"
3021
"Er GTH-PADE-q22 GTH-LDA-q22 GTH-PADE GTH-LDA\n"
3022
" 4 6 0 12\n"
3023
" 0.50583333 2 17.10529281 -1.43095318\n"
3024
" 4\n"
3025
" 0.41994801 2 2.14450257 1.54307528\n"
3026
" -3.98420323\n"
3027
" 0.41445530 2 0.05408736 0.96959342\n"
3028
" -2.29447680\n"
3029
" 0.41838497 1 -0.99900632\n"
3030
" 0.24912591 1 -26.69680936\n"
3031
"#"
,
"\n"
3032
"Tm GTH-PADE-q23 GTH-LDA-q23 GTH-PADE GTH-LDA\n"
3033
" 4 6 0 13\n"
3034
" 0.50291669 2 17.24729254 -1.62769708\n"
3035
" 4\n"
3036
" 0.41337286 2 1.94719583 1.59627195\n"
3037
" -4.12155644\n"
3038
" 0.40992301 2 -0.09449281 0.93984837\n"
3039
" -2.22408718\n"
3040
" 0.39287009 1 -1.35330770\n"
3041
" 0.24391696 1 -28.10415875\n"
3042
"#"
,
"\n"
3043
"Yb GTH-PADE-q24 GTH-LDA-q24 GTH-PADE GTH-LDA\n"
3044
" 4 6 0 14\n"
3045
" 0.50000000 2 17.35714421 -1.77391642\n"
3046
" 4\n"
3047
" 0.40230918 2 2.12077095 1.86019003\n"
3048
" -4.80298999\n"
3049
" 0.41435774 2 -0.92321216 0.70931244\n"
3050
" -1.67853959\n"
3051
" 0.44402468 1 -0.88996733\n"
3052
" 0.23829829 1 -29.93285367\n"
3053
"#"
,
"\n"
3054
"Lu GTH-PADE-q25 GTH-LDA-q25 GTH-PADE GTH-LDA\n"
3055
" 4 6 1 14\n"
3056
" 0.49700000 2 17.03705292 -1.66161023\n"
3057
" 4\n"
3058
" 0.39120615 2 2.18467779 2.10393860\n"
3059
" -5.43234610\n"
3060
" 0.39389567 2 -0.71981878 1.15101512\n"
3061
" -2.72379890\n"
3062
" 0.43651827 1 -1.17324513\n"
3063
" 0.23262926 1 -31.85226177\n"
3064
"#"
,
"\n"
3065
"Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
3066
" 4 6 2\n"
3067
" 0.56000000 2 5.13480056 0.52919062\n"
3068
" 3\n"
3069
" 0.42281035 3 2.56444209 2.32910852 0.27075363\n"
3070
" -6.01373234 -0.69908286\n"
3071
" 1.10975964\n"
3072
" 0.47268130 2 -1.02527490 0.79129612\n"
3073
" -1.87254839\n"
3074
" 0.42638752 2 1.45936326 2.32948018\n"
3075
" -5.28276448\n"
3076
"#"
,
"\n"
3077
"Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
3078
" 4 6 3\n"
3079
" 0.55000000 2 4.54623627 0.77942234\n"
3080
" 3\n"
3081
" 0.42185350 3 2.70813558 2.24282880 0.23120613\n"
3082
" -5.79095906 -0.59697167\n"
3083
" 0.94766314\n"
3084
" 0.46134516 2 -0.72485277 0.93609767\n"
3085
" -2.21521141\n"
3086
" 0.41099434 2 1.34849472 2.37542018\n"
3087
" -5.38694662\n"
3088
"#"
,
"\n"
3089
"Ta GTH-PADE-q5 GTH-LDA-q5\n"
3090
" 2 0 3\n"
3091
" 0.74400000 1 3.62311645\n"
3092
" 3\n"
3093
" 0.58180113 2 2.00533833 -1.17236605\n"
3094
" 3.02703613\n"
3095
" 0.77064628 2 0.51856664 -0.50091380\n"
3096
" 1.18537841\n"
3097
" 0.53436996 2 -2.20220040 0.73493457\n"
3098
" -1.66667495\n"
3099
"#"
,
"\n"
3100
"W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA\n"
3101
" 4 6 4\n"
3102
" 0.54000000 2 4.80025094 0.90154434\n"
3103
" 3\n"
3104
" 0.41856963 3 2.69220433 2.33255747 0.29723855\n"
3105
" -6.02263750 -0.76746663\n"
3106
" 1.21831550\n"
3107
" 0.44955492 2 -0.70208426 1.03602407\n"
3108
" -2.45168043\n"
3109
" 0.39960167 2 1.17743638 2.44891670\n"
3110
" -5.55362106\n"
3111
"#"
,
"\n"
3112
"W GTH-PADE-q6 GTH-LDA-q6\n"
3113
" 2 0 4\n"
3114
" 0.71900000 1 4.05844991\n"
3115
" 3\n"
3116
" 0.58246289 2 2.16116556 -1.06177835\n"
3117
" 2.74149991\n"
3118
" 0.74230741 2 0.60097339 -0.54932611\n"
3119
" 1.29994284\n"
3120
" 0.53495887 2 -2.51706347 0.34797654\n"
3121
" -0.78913661\n"
3122
"#"
,
"\n"
3123
"Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA\n"
3124
" 4 6 5\n"
3125
" 0.53000000 2 5.59266028 0.94395680\n"
3126
" 3\n"
3127
" 0.40325199 3 2.76072043 2.47732079 0.21194880\n"
3128
" -6.39641476 -0.54724946\n"
3129
" 0.86873158\n"
3130
" 0.44095069 2 -0.90054631 1.06118049\n"
3131
" -2.51121137\n"
3132
" 0.39039544 2 0.87525142 2.50135628\n"
3133
" -5.67254285\n"
3134
"#"
,
"\n"
3135
"Re GTH-PADE-q7 GTH-LDA-q7\n"
3136
" 2 0 5\n"
3137
" 0.69300000 1 8.18081618\n"
3138
" 3\n"
3139
" 0.50981621 2 2.26937936 -1.36659354\n"
3140
" 3.52852934\n"
3141
" 0.74583906 2 0.49669329 -0.39123421\n"
3142
" 0.92582911\n"
3143
" 0.50095420 2 -3.68962967 0.83544051\n"
3144
" -1.89460099\n"
3145
"#"
,
"\n"
3146
"Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA\n"
3147
" 4 6 6\n"
3148
" 0.52000000 2 5.61307299 0.92195476\n"
3149
" 3\n"
3150
" 0.41057830 3 2.78575826 2.59185074 0.54822025\n"
3151
" -6.69212983 -1.41549860\n"
3152
" 2.24703437\n"
3153
" 0.42239546 2 -0.59000550 1.27547446\n"
3154
" -3.01832347\n"
3155
" 0.38025200 2 0.88013282 2.52796761\n"
3156
" -5.73289168\n"
3157
"#"
,
"\n"
3158
"Os GTH-PADE-q8 GTH-LDA-q8\n"
3159
" 2 0 6\n"
3160
" 0.66700000 1 9.44045936\n"
3161
" 3\n"
3162
" 0.51030708 2 2.40236688 -1.17998407\n"
3163
" 3.04670577\n"
3164
" 0.71755329 2 0.49952321 -0.44509384\n"
3165
" 1.05328427\n"
3166
" 0.48758605 2 -4.14203471 0.73468110\n"
3167
" -1.66610013\n"
3168
"#"
,
"\n"
3169
"Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA\n"
3170
" 4 6 7\n"
3171
" 0.51000000 2 4.90450946 1.31378645\n"
3172
" 3\n"
3173
" 0.40446887 3 3.24327835 2.83328456 0.72142882\n"
3174
" -7.31550927 -1.86272120\n"
3175
" 2.95697824\n"
3176
" 0.41142571 2 -0.38057445 1.48088044\n"
3177
" -3.50440273\n"
3178
" 0.37642813 2 0.75431547 2.59088743\n"
3179
" -5.87558042\n"
3180
"#"
,
"\n"
3181
"Ir GTH-PADE-q9 GTH-LDA-q9\n"
3182
" 2 0 7\n"
3183
" 0.64100000 1 10.72001591\n"
3184
" 3\n"
3185
" 0.50996044 2 2.44599887 -1.08871009\n"
3186
" 2.81103736\n"
3187
" 0.68497052 2 0.46179182 -0.55134721\n"
3188
" 1.30472563\n"
3189
" 0.47174528 2 -4.54548411 0.72115617\n"
3190
" -1.63542847\n"
3191
"#"
,
"\n"
3192
"Pt GTH-PADE-q10 GTH-LDA-q10\n"
3193
" 1 0 9\n"
3194
" 0.61600000 1 11.02741707\n"
3195
" 3\n"
3196
" 0.52013211 2 2.44743006 -1.02260695\n"
3197
" 2.64035978\n"
3198
" 0.65897566 2 0.40845297 -0.69628711\n"
3199
" 1.64771604\n"
3200
" 0.45124318 2 -4.55229454 0.92706936\n"
3201
" -2.10239568\n"
3202
"#"
,
"\n"
3203
"Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA\n"
3204
" 3 6 9\n"
3205
" 0.50000000 2 5.44583159 1.15638204\n"
3206
" 3\n"
3207
" 0.40994150 3 2.99436565 2.88489700 1.03520925\n"
3208
" -7.44877202 -2.67289879\n"
3209
" 4.24309529\n"
3210
" 0.39865199 2 -0.22518140 1.59606293\n"
3211
" -3.77697426\n"
3212
" 0.36796397 2 0.63206655 2.53790667\n"
3213
" -5.75543134\n"
3214
"#"
,
"\n"
3215
"Au GTH-PADE-q1 GTH-LDA-q1\n"
3216
" 1\n"
3217
" 0.65000000 2 -1.96371223 -1.69812291\n"
3218
" 2\n"
3219
" 0.91930757 3 1.53959915 0.18155717 -0.19323771\n"
3220
" -0.46877861 0.49893761\n"
3221
" -0.79203890\n"
3222
" 1.14035080 3 0.47122943 0.21024829 -0.06235978\n"
3223
" -0.49753827 0.14757016\n"
3224
" -0.20975780\n"
3225
"#"
,
"\n"
3226
"Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA\n"
3227
" 1 0 10\n"
3228
" 0.59000000 1 11.60442790\n"
3229
" 3\n"
3230
" 0.52117975 2 2.53861359 -1.04613664\n"
3231
" 2.70111320\n"
3232
" 0.63061306 2 0.39485270 -0.86959213\n"
3233
" 2.05783056\n"
3234
" 0.44070643 2 -4.71906966 0.72777081\n"
3235
" -1.65042907\n"
3236
"#"
,
"\n"
3237
"Au GTH-PADE-q19 GTH-LDA-q19\n"
3238
" 3 6 10\n"
3239
" 0.49000000 2 9.07322639 -0.34013367\n"
3240
" 3\n"
3241
" 0.28803780 3 -5.90182040 26.42537412 -15.50837777\n"
3242
" -59.33938963 40.04245923\n"
3243
" -31.78271670\n"
3244
" 0.35586747 2 -7.08858659 8.19796427\n"
3245
" -9.69996213\n"
3246
" 0.33386175 2 -8.82572349 9.56535285\n"
3247
" -10.84609065\n"
3248
"#"
,
"\n"
3249
"Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA\n"
3250
" 2 0 10\n"
3251
" 0.57000000 1 2.13457183\n"
3252
" 3\n"
3253
" 0.52180188 2 3.29392021 -1.80519780\n"
3254
" 4.66100069\n"
3255
" 0.62164790 2 2.10096040 -0.71415047\n"
3256
" 1.68998846\n"
3257
" 0.40189401 2 -1.66988578 1.09060737\n"
3258
" -2.47326503\n"
3259
"#"
,
"\n"
3260
"Hg GTH-PADE-q2 GTH-LDA-q2\n"
3261
" 2\n"
3262
" 0.64000000 1 -3.29632880\n"
3263
" 3\n"
3264
" 0.81210780 3 1.76504143 0.18053035 -0.19516558\n"
3265
" -0.46612737 0.50391537\n"
3266
" -0.79994085\n"
3267
" 1.05371378 2 0.47405588 0.22473320\n"
3268
" -0.53181582\n"
3269
" 1.10000000 1 0.12063831\n"
3270
"#"
,
"\n"
3271
"Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA\n"
3272
" 2 1 10\n"
3273
" 0.55000000 1 7.30188582\n"
3274
" 3\n"
3275
" 0.50242266 2 3.32656022 -1.68141322\n"
3276
" 4.34139027\n"
3277
" 0.57201594 2 1.27280729 -1.26443781\n"
3278
" 2.99220598\n"
3279
" 0.39318504 2 -3.20065227 1.32653373\n"
3280
" -3.00829573\n"
3281
"#"
,
"\n"
3282
"Tl GTH-PADE-q3 GTH-LDA-q3\n"
3283
" 2 1\n"
3284
" 0.63000000 1 -1.23584552\n"
3285
" 3\n"
3286
" 0.75400547 3 1.87576571 0.11761462 -0.19062668\n"
3287
" -0.30367964 0.49219597\n"
3288
" -0.78133689\n"
3289
" 0.90374170 2 0.75966830 0.24793467\n"
3290
" -0.58672051\n"
3291
" 1.06351212 1 0.24761396\n"
3292
"#"
,
"\n"
3293
"Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA\n"
3294
" 2 2\n"
3295
" 0.61750000 1 0.75314257\n"
3296
" 3\n"
3297
" 0.70525860 3 1.97992741 0.06388872 -0.19665860\n"
3298
" -0.16495996 0.50777033\n"
3299
" -0.80606040\n"
3300
" 0.84664106 2 0.86442030 0.22860106\n"
3301
" -0.54096885\n"
3302
" 0.97193857 1 0.37496708\n"
3303
"#"
,
"\n"
3304
"Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA\n"
3305
" 2 3\n"
3306
" 0.60500000 1 6.67943714\n"
3307
" 3\n"
3308
" 0.67885795 3 1.37763378 0.19895396 -0.11491910\n"
3309
" -0.51369691 0.29671983\n"
3310
" -0.47102813\n"
3311
" 0.79867267 2 0.65557809 0.17026993\n"
3312
" -0.40293219\n"
3313
" 0.93468255 1 0.37847579\n"
3314
"#"
,
"\n"
3315
"Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA\n"
3316
" 2 4\n"
3317
" 0.59250000 1 10.41173070\n"
3318
" 3\n"
3319
" 0.64794961 3 1.14420296 0.28499406 -0.08280174\n"
3320
" -0.73585149 0.21379318\n"
3321
" -0.33938616\n"
3322
" 0.74894708 2 0.59456184 0.14942108\n"
3323
" -0.35359482\n"
3324
" 0.88046840 1 0.43323228\n"
3325
"#"
,
"\n"
3326
"At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA\n"
3327
" 2 5\n"
3328
" 0.58000000 1 13.52041116\n"
3329
" 3\n"
3330
" 0.62782694 3 0.94555652 0.37409257 -0.04645981\n"
3331
" -0.96590285 0.11995872\n"
3332
" -0.19042856\n"
3333
" 0.70982320 2 0.52707805 0.13472635\n"
3334
" -0.31882073\n"
3335
" 0.83836499 1 0.46894787\n"
3336
"#"
,
"\n"
3337
"Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA\n"
3338
" 2 6\n"
3339
" 0.57000000 1 14.62918461\n"
3340
" 3\n"
3341
" 0.61518195 3 0.98183224 0.40238854 -0.02938821\n"
3342
" -1.03896274 0.07588004\n"
3343
" -0.12045584\n"
3344
" 0.67669721 2 0.61227859 0.14541822\n"
3345
" -0.34412231\n"
3346
" 0.78833715 1 0.55774596\n"
3347
"#"
,
"\n"
3348
"H GTH-PBE-q1 GTH-PBE\n"
3349
" 1\n"
3350
" 0.20000000 2 -4.17890044 0.72446331\n"
3351
" 0\n"
3352
"#"
,
"\n"
3353
"He GTH-PBE-q2 GTH-PBE\n"
3354
" 2\n"
3355
" 0.20000000 2 -9.12214383 1.70270770\n"
3356
" 0\n"
3357
"#"
,
"\n"
3358
"Li GTH-PBE-q3 GTH-PBE\n"
3359
" 3\n"
3360
" 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207\n"
3361
" 0\n"
3362
"#"
,
"\n"
3363
"Be GTH-PBE-q4 GTH-PBE\n"
3364
" 4\n"
3365
" 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912\n"
3366
" 0\n"
3367
"#"
,
"\n"
3368
"B GTH-PBE-q3 GTH-PBE\n"
3369
" 2 1\n"
3370
" 0.41899145 2 -5.85946171 0.90375643\n"
3371
" 2\n"
3372
" 0.37132046 1 6.29728018\n"
3373
" 0.36456308 0\n"
3374
"#"
,
"\n"
3375
"C GTH-PBE-q4 GTH-PBE\n"
3376
" 2 2\n"
3377
" 0.33847124 2 -8.80367398 1.33921085\n"
3378
" 2\n"
3379
" 0.30257575 1 9.62248665\n"
3380
" 0.29150694 0\n"
3381
"#"
,
"\n"
3382
"N GTH-PBE-q5 GTH-PBE\n"
3383
" 2 3\n"
3384
" 0.28379051 2 -12.41522559 1.86809592\n"
3385
" 2\n"
3386
" 0.25540500 1 13.63026257\n"
3387
" 0.24549453 0\n"
3388
"#"
,
"\n"
3389
"O GTH-PBE-q6 GTH-PBE\n"
3390
" 2 4\n"
3391
" 0.24455430 2 -16.66721480 2.48731132\n"
3392
" 2\n"
3393
" 0.22095592 1 18.33745811\n"
3394
" 0.21133247 0\n"
3395
"#"
,
"\n"
3396
"F GTH-PBE-q7 GTH-PBE\n"
3397
" 2 5\n"
3398
" 0.21492959 2 -21.57302836 3.19977615\n"
3399
" 2\n"
3400
" 0.19468402 1 23.74354045\n"
3401
" 0.18615608 0\n"
3402
"#"
,
"\n"
3403
"Ne GTH-PBE-q8 GTH-PBE\n"
3404
" 2 6\n"
3405
" 0.19000000 2 -27.12015973 4.36044962\n"
3406
" 2\n"
3407
" 0.17605938 2 28.17737082 0.83365601\n"
3408
" -1.07624528\n"
3409
" 0.19547452 1 -0.23629360\n"
3410
"#"
,
"\n"
3411
"Na GTH-PBE-q9 GTH-PBE\n"
3412
" 3 6\n"
3413
" 0.23652322 2 0.29510499 -0.91388488\n"
3414
" 2\n"
3415
" 0.14356046 1 34.60149228\n"
3416
" 0.12993224 1 -14.27746168\n"
3417
"#"
,
"\n"
3418
"Mg GTH-PBE-q10 GTH-PBE\n"
3419
" 4 6\n"
3420
" 0.19275787 2 -20.57539077 3.04016732\n"
3421
" 2\n"
3422
" 0.14140682 1 41.04729209\n"
3423
" 0.10293187 1 -9.98562566\n"
3424
"#"
,
"\n"
3425
"Mg GTH-PBE-q2\n"
3426
" 2\n"
3427
" 0.57696017 1 -2.69040744\n"
3428
" 2\n"
3429
" 0.59392350 2 3.50321099 -0.71677167\n"
3430
" 0.92534825\n"
3431
" 0.70715728 1 0.83115848\n"
3432
"#"
,
"\n"
3433
"Al GTH-PBE-q3 GTH-PBE\n"
3434
" 2 1\n"
3435
" 0.45000000 1 -7.55476126\n"
3436
" 2\n"
3437
" 0.48743529 2 6.95993832 -1.88883584\n"
3438
" 2.43847659\n"
3439
" 0.56218949 1 1.86529857\n"
3440
"#"
,
"\n"
3441
"Si GTH-PBE-q4 GTH-PBE\n"
3442
" 2 2\n"
3443
" 0.44000000 1 -6.26928833\n"
3444
" 2\n"
3445
" 0.43563383 2 8.95174150 -2.70627082\n"
3446
" 3.49378060\n"
3447
" 0.49794218 1 2.43127673\n"
3448
"#"
,
"\n"
3449
"P GTH-PBE-q5 GTH-PBE\n"
3450
" 2 3\n"
3451
" 0.43000000 1 -5.87594327\n"
3452
" 2\n"
3453
" 0.39637742 2 11.00886207 -3.47035607\n"
3454
" 4.48021042\n"
3455
" 0.44829838 1 3.05606416\n"
3456
"#"
,
"\n"
3457
"S GTH-PBE-q6 GTH-PBE\n"
3458
" 2 4\n"
3459
" 0.42000000 1 -5.98626038\n"
3460
" 2\n"
3461
" 0.36482035 2 13.14354448 -4.24183045\n"
3462
" 5.47617957\n"
3463
" 0.40948048 1 3.70089057\n"
3464
"#"
,
"\n"
3465
"Cl GTH-PBE-q7 GTH-PBE\n"
3466
" 2 5\n"
3467
" 0.41000000 1 -6.39208181\n"
3468
" 2\n"
3469
" 0.33953864 2 15.21898983 -4.93452321\n"
3470
" 6.37044208\n"
3471
" 0.37847416 1 4.33877527\n"
3472
"#"
,
"\n"
3473
"Ar GTH-PBE-q8 GTH-PBE\n"
3474
" 2 6\n"
3475
" 0.40000000 1 -7.10000000\n"
3476
" 2\n"
3477
" 0.31881468 2 17.25203807 -5.58548836\n"
3478
" 7.21083447\n"
3479
" 0.35337019 1 4.97421551\n"
3480
"#"
,
"\n"
3481
"K GTH-PBE-q9 GTH-PBE\n"
3482
" 3 6\n"
3483
" 0.40000000 2 -3.36355184 -1.08652975\n"
3484
" 2\n"
3485
" 0.30531772 2 17.85062321 -5.62264870\n"
3486
" 7.25880826\n"
3487
" 0.31648432 2 7.33378021 -2.46094505\n"
3488
" 2.91182945\n"
3489
"#"
,
"\n"
3490
"Ca GTH-PBE-q10 GTH-PBE\n"
3491
" 4 6\n"
3492
" 0.39000000 2 -4.16707222 -1.58379781\n"
3493
" 3\n"
3494
" 0.28935572 2 20.53187635 -7.12978578\n"
3495
" 9.20451387\n"
3496
" 0.32788206 2 5.80560513 -0.42875336\n"
3497
" 0.50730782\n"
3498
" 0.67961713 1 0.05806826\n"
3499
"#"
,
"\n"
3500
"Sc GTH-PBE-q11 GTH-PBE\n"
3501
" 4 6 1\n"
3502
" 0.38500000 2 8.21490030 -0.55705910\n"
3503
" 3\n"
3504
" 0.36361108 2 2.64653339 3.02108393\n"
3505
" -3.90020259\n"
3506
" 0.24389778 2 -2.63482265 7.99213715\n"
3507
" -9.45642421\n"
3508
" 0.25320575 1 -8.16594769\n"
3509
"#"
,
"\n"
3510
"Ti GTH-PBE-q12 GTH-PBE\n"
3511
" 4 6 2\n"
3512
" 0.38000000 2 8.71144218 -0.70028677\n"
3513
" 3\n"
3514
" 0.33777078 2 2.57526386 3.69297065\n"
3515
" -4.76760461\n"
3516
" 0.24253135 2 -4.63054123 8.87087502\n"
3517
" -10.49616087\n"
3518
" 0.24331694 1 -9.40665268\n"
3519
"#"
,
"\n"
3520
"V GTH-PBE-q13 GTH-PBE\n"
3521
" 4 6 3\n"
3522
" 0.37500000 2 7.47470354 -0.37026363\n"
3523
" 3\n"
3524
" 0.32779544 2 1.94087762 4.72568824\n"
3525
" -6.10083728\n"
3526
" 0.24476590 2 -5.97816705 9.35863915\n"
3527
" -11.07329118\n"
3528
" 0.24173879 1 -9.49989110\n"
3529
"#"
,
"\n"
3530
"Cr GTH-PBE-q14 GTH-PBE\n"
3531
" 3 6 5\n"
3532
" 0.37000000 2 5.69965764 -0.69548599\n"
3533
" 3\n"
3534
" 0.31393442 2 2.86995474 4.97445648\n"
3535
" -6.42199570\n"
3536
" 0.24086624 2 -4.47620867 7.33141440\n"
3537
" -8.67464650\n"
3538
" 0.22028633 1 -11.19711641\n"
3539
"#"
,
"\n"
3540
"Mn GTH-PBE-q15 GTH-PBE\n"
3541
" 4 6 5\n"
3542
" 0.36500000 2 6.09304649 -0.44646948\n"
3543
" 3\n"
3544
" 0.29568592 2 1.88711984 6.35683658\n"
3545
" -8.20664074\n"
3546
" 0.24561261 2 -6.57002452 7.98335983\n"
3547
" -9.44603874\n"
3548
" 0.22252279 1 -11.61205092\n"
3549
"#"
,
"\n"
3550
"Fe GTH-PBE-q16 GTH-PBE\n"
3551
" 4 6 6\n"
3552
" 0.36000000 2 6.75678916 -0.22883251\n"
3553
" 3\n"
3554
" 0.27826303 2 0.62950570 7.91313242\n"
3555
" -10.21581002\n"
3556
" 0.25138338 2 -7.93213293 7.69707888\n"
3557
" -9.10730654\n"
3558
" 0.22285578 1 -12.38579937\n"
3559
"#"
,
"\n"
3560
"Co GTH-PBE-q17 GTH-PBE\n"
3561
" 4 6 7\n"
3562
" 0.35500000 2 4.82819736 0.36814301\n"
3563
" 3\n"
3564
" 0.27680076 2 -0.58449582 9.28629277\n"
3565
" -11.98855242\n"
3566
" 0.26815783 2 -6.85195349 5.68013280\n"
3567
" -6.72082376\n"
3568
" 0.22258414 1 -12.33315019\n"
3569
"#"
,
"\n"
3570
"Ni GTH-PBE-q18 GTH-PBE\n"
3571
" 4 6 8\n"
3572
" 0.35000000 2 2.10216598 0.64848387\n"
3573
" 3\n"
3574
" 0.26129530 2 0.62265847 9.97022667\n"
3575
" -12.87150729\n"
3576
" 0.22425346 2 -11.14270822 12.42956644\n"
3577
" -14.70686134\n"
3578
" 0.21534825 1 -12.62814550\n"
3579
"#"
,
"\n"
3580
"Cu GTH-PBE-q11 GTH-PBE\n"
3581
" 1 0 10\n"
3582
" 0.53000000 0\n"
3583
" 3\n"
3584
" 0.43135505 3 9.69380507 -6.47016535 1.93595215\n"
3585
" 11.50177396 -4.99860696\n"
3586
" 3.96752127\n"
3587
" 0.56139155 2 2.54547330 -0.78463573\n"
3588
" 0.92839352\n"
3589
" 0.26455485 1 -12.82861406\n"
3590
"#"
,
"\n"
3591
"Cu GTH-PBE-q19\n"
3592
" 3 6 10\n"
3593
" 0.34500000 2 0.05196970 1.24904337\n"
3594
" 3\n"
3595
" 0.25002849 2 0.75019332 10.73582127\n"
3596
" -13.85988567\n"
3597
" 0.22202454 2 -13.05959885 14.74763830\n"
3598
" -17.44964096\n"
3599
" 0.21556837 1 -12.45672374\n"
3600
"#"
,
"\n"
3601
"Zn GTH-PBE-q12 GTH-PBE\n"
3602
" 2 0 10\n"
3603
" 0.51000000 0\n"
3604
" 3\n"
3605
" 0.40031644 3 11.53004133 -8.79189815 3.14508644\n"
3606
" 16.46577518 -8.12057827\n"
3607
" 6.44550918\n"
3608
" 0.54318233 2 2.59719512 -0.59426275\n"
3609
" 0.70314117\n"
3610
" 0.25095885 1 -14.46695795\n"
3611
"#"
,
"\n"
3612
"Zn GTH-PBE-q20\n"
3613
" 4 6 10\n"
3614
" 0.34000000 2 0.55188462 1.24394356\n"
3615
" 3\n"
3616
" 0.24394890 2 -1.34762699 12.79313122\n"
3617
" -16.51586139\n"
3618
" 0.23975357 2 -9.72145777 8.07114357\n"
3619
" -9.54990586\n"
3620
" 0.20855195 1 -14.19380873\n"
3621
"#"
,
"\n"
3622
"Ga GTH-PBE-q13 GTH-PBE\n"
3623
" 2 1 10\n"
3624
" 0.49000000 0\n"
3625
" 3\n"
3626
" 0.41677723 3 10.47568975 -4.92176814 0.87070559\n"
3627
" 7.77017809 -2.24815216\n"
3628
" 1.78441545\n"
3629
" 0.56962652 2 1.77798534 0.19585976\n"
3630
" -0.23174439\n"
3631
" 0.23812650 1 -16.24868022\n"
3632
"#"
,
"\n"
3633
"Ga GTH-PBE-q3\n"
3634
" 2 1\n"
3635
" 0.56000000 0\n"
3636
" 3\n"
3637
" 0.56586645 3 2.21575051 1.03244793 -0.76062946\n"
3638
" -2.57004845 1.96393682\n"
3639
" -1.55882652\n"
3640
" 0.64671613 2 0.31122394 0.61341605\n"
3641
" -0.72580366\n"
3642
" 0.99942484 1 0.08951951\n"
3643
"#"
,
"\n"
3644
"Ge GTH-PBE-q4 GTH-PBE\n"
3645
" 2 2\n"
3646
" 0.54000000 0\n"
3647
" 3\n"
3648
" 0.42186518 3 7.51024121 -0.58810836 -1.44797580\n"
3649
" -1.59588819 3.73865744\n"
3650
" -2.96746735\n"
3651
" 0.56752887 2 0.91385969 0.54687534\n"
3652
" -0.64707163\n"
3653
" 0.81391394 1 0.19717731\n"
3654
"#"
,
"\n"
3655
"As GTH-PBE-q5 GTH-PBE\n"
3656
" 2 3\n"
3657
" 0.52000000 0\n"
3658
" 3\n"
3659
" 0.45554957 3 5.52067327 0.03512220 -1.06108239\n"
3660
" -1.77119320 2.73970295\n"
3661
" -2.17457180\n"
3662
" 0.55460557 2 1.02179156 0.62920826\n"
3663
" -0.74448925\n"
3664
" 0.70368872 1 0.31479504\n"
3665
"#"
,
"\n"
3666
"Se GTH-PBE-q6 GTH-PBE\n"
3667
" 2 4\n"
3668
" 0.51000000 0\n"
3669
" 3\n"
3670
" 0.43246005 3 6.51810990 -0.22271639 -1.19612899\n"
3671
" -1.65797833 3.08839178\n"
3672
" -2.45133498\n"
3673
" 0.47049162 2 2.28126223 0.36533529\n"
3674
" -0.43227055\n"
3675
" 0.62560034 1 0.43979948\n"
3676
"#"
,
"\n"
3677
"Br GTH-PBE-q7 GTH-PBE\n"
3678
" 2 5\n"
3679
" 0.50000000 0\n"
3680
" 3\n"
3681
" 0.43803892 3 6.07855632 0.33049817 -1.23838226\n"
3682
" -2.44090020 3.19748924\n"
3683
" -2.53792841\n"
3684
" 0.45313561 2 2.45930381 0.52275313\n"
3685
" -0.61852985\n"
3686
" 0.56771383 1 0.55926645\n"
3687
"#"
,
"\n"
3688
"Kr GTH-PBE-q8 GTH-PBE\n"
3689
" 2 6\n"
3690
" 0.50000000 0\n"
3691
" 3\n"
3692
" 0.42165717 3 6.46530358 0.53866049 -1.50260118\n"
3693
" -3.13938870 3.87969957\n"
3694
" -3.07941607\n"
3695
" 0.43374437 2 2.60116535 0.70510978\n"
3696
" -0.83429715\n"
3697
" 0.52469073 1 0.63559472\n"
3698
"#"
,
"\n"
3699
"Rb GTH-PBE-q9 GTH-PBE\n"
3700
" 3 6\n"
3701
" 0.49000000 2 5.66908644 -0.81162703\n"
3702
" 3\n"
3703
" 0.28180292 2 21.39073240 -8.07866676\n"
3704
" 10.42951394\n"
3705
" 0.28570828 2 12.25634859 -12.19854075\n"
3706
" 14.43350807\n"
3707
" 0.54179651 1 0.34566626\n"
3708
"#"
,
"\n"
3709
"Sr GTH-PBE-q10 GTH-PBE\n"
3710
" 4 6\n"
3711
" 0.48000000 2 6.81095035 -1.19610979\n"
3712
" 3\n"
3713
" 0.27588581 2 21.28971943 -7.89903416\n"
3714
" 10.19760926\n"
3715
" 0.28174086 2 11.70905135 -10.96577673\n"
3716
" 12.97488200\n"
3717
" 0.52108911 1 0.36053906\n"
3718
"#"
,
"\n"
3719
"Y GTH-PBE-q11 GTH-PBE\n"
3720
" 4 6 1\n"
3721
" 0.47500000 2 12.16776904 -2.32855103\n"
3722
" 3\n"
3723
" 0.24674070 2 23.45027195 -8.32535748\n"
3724
" 10.74799029\n"
3725
" 0.29656397 2 5.97863401 -5.85234964\n"
3726
" 6.92459348\n"
3727
" 0.45045569 2 1.18749048 -1.31867331\n"
3728
" 1.49523499\n"
3729
"#"
,
"\n"
3730
"Zr GTH-PBE-q12 GTH-PBE\n"
3731
" 4 6 2\n"
3732
" 0.47000000 2 7.79605677 -1.89321030\n"
3733
" 3\n"
3734
" 0.25982885 2 23.38087417 -8.57193933\n"
3735
" 11.06632609\n"
3736
" 0.28896899 2 8.59276581 -5.37735808\n"
3737
" 6.36257589\n"
3738
" 0.58124504 2 0.02781064 0.27686186\n"
3739
" -0.31393184\n"
3740
"#"
,
"\n"
3741
"Nb GTH-PBE-q13 GTH-PBE\n"
3742
" 3 6 4\n"
3743
" 0.46000000 2 26.27526252 -4.57803146\n"
3744
" 3\n"
3745
" 0.35116942 2 -1.04371870 3.27790404\n"
3746
" -4.23175592\n"
3747
" 0.40546040 2 -0.66246647 -0.90782868\n"
3748
" 1.07415738\n"
3749
" 0.42212155 2 1.49409323 -3.43003953\n"
3750
" 3.88929925\n"
3751
"#"
,
"\n"
3752
"Mo GTH-PBE-q14 GTH-PBE\n"
3753
" 3 6 5\n"
3754
" 0.43000000 2 28.60936832 -4.72180336\n"
3755
" 3\n"
3756
" 0.34521579 2 0.14630305 2.76200500\n"
3757
" -3.56573312\n"
3758
" 0.41688762 2 -0.19078495 -0.72874402\n"
3759
" 0.86226156\n"
3760
" 0.42050785 2 1.21681419 -2.68646267\n"
3761
" 3.04616234\n"
3762
"#"
,
"\n"
3763
"Tc GTH-PBE-q15 GTH-PBE\n"
3764
" 3 6 6\n"
3765
" 0.43000000 2 27.30199947 -4.64715709\n"
3766
" 3\n"
3767
" 0.34617499 2 -0.37921852 3.34056578\n"
3768
" -4.31265188\n"
3769
" 0.42346840 2 -0.24151639 -0.82215042\n"
3770
" 0.97278149\n"
3771
" 0.43186468 2 1.21878473 -2.67400954\n"
3772
" 3.03204182\n"
3773
"#"
,
"\n"
3774
"Ru GTH-PBE-q16 GTH-PBE\n"
3775
" 3 6 7\n"
3776
" 0.43000000 2 26.83239104 -5.05049720\n"
3777
" 3\n"
3778
" 0.34135508 2 -0.55504091 3.71548964\n"
3779
" -4.79667650\n"
3780
" 0.42827085 2 0.10677508 -1.27757181\n"
3781
" 1.51164335\n"
3782
" 0.43814779 2 1.50921742 -2.94305440\n"
3783
" 3.33711002\n"
3784
"#"
,
"\n"
3785
"Ru GTH-PBE-q8\n"
3786
" 1 0 7\n"
3787
" 0.61211332 1 5.04489332\n"
3788
" 3\n"
3789
" 0.64215040 2 4.62556355 -1.80334903\n"
3790
" 2.32811359\n"
3791
" 0.67936654 2 3.23395238 -2.42101064\n"
3792
" 2.86457842\n"
3793
" 0.38059720 2 -15.53165455 13.58045054\n"
3794
" -15.39878349\n"
3795
"#"
,
"\n"
3796
"Rh GTH-PBE-q17 GTH-PBE\n"
3797
" 3 6 8\n"
3798
" 0.42000000 2 26.20679340 -4.93738335\n"
3799
" 3\n"
3800
" 0.34544622 2 -0.45248232 3.89280438\n"
3801
" -5.02558885\n"
3802
" 0.37838014 2 -0.94111242 -0.00569931\n"
3803
" 0.00674351\n"
3804
" 0.43374725 2 1.57423622 -3.01217170\n"
3805
" 3.41548166\n"
3806
"#"
,
"\n"
3807
"Rh GTH-PBE-q9\n"
3808
" 1 0 8\n"
3809
" 0.61900948 1 4.70454397\n"
3810
" 3\n"
3811
" 0.61332681 2 4.99320515 -1.92978191\n"
3812
" 2.49133773\n"
3813
" 0.69365000 2 2.53237506 -1.28086042\n"
3814
" 1.51553449\n"
3815
" 0.37003772 2 -16.88260377 14.71821684\n"
3816
" -16.68888922\n"
3817
"#"
,
"\n"
3818
"Pd GTH-PBE-q10\n"
3819
" 0 0 10\n"
3820
" 0.59600000 1 5.29987401\n"
3821
" 3\n"
3822
" 0.59194990 2 5.30819456 -2.06237933\n"
3823
" 2.66252027\n"
3824
" 0.66628526 2 2.73458446 -1.46697005\n"
3825
" 1.73574237\n"
3826
" 0.43851839 2 -3.71978832 -0.80738825\n"
3827
" 0.91549223\n"
3828
"#"
,
"\n"
3829
"Pd GTH-PBE-q18 GTH-PBE\n"
3830
" 2 6 10\n"
3831
" 0.41000000 2 26.78365917 -4.93130594\n"
3832
" 3\n"
3833
" 0.33797077 2 -0.71872875 4.38486657\n"
3834
" -5.66083840\n"
3835
" 0.41519591 2 -0.04624449 -1.07795233\n"
3836
" 1.27545040\n"
3837
" 0.44027049 2 1.63916358 -3.09368795\n"
3838
" 3.50791241\n"
3839
"#"
,
"\n"
3840
"Ag GTH-PBE-q11 GTH-PBE\n"
3841
" 1 0 10\n"
3842
" 0.57000000 1 0.03341912\n"
3843
" 3\n"
3844
" 0.52704461 3 9.58204535 -5.27424043 0.99704725\n"
3845
" 8.43071259 -2.57436494\n"
3846
" 2.04333882\n"
3847
" 0.62911218 2 3.87401904 -1.74211583\n"
3848
" 2.06129925\n"
3849
" 0.40538186 2 -2.72495276 -0.43354851\n"
3850
" 0.49159781\n"
3851
"#"
,
"\n"
3852
"Ag GTH-PBE-q19\n"
3853
" 3 6 10\n"
3854
" 0.40000000 2 24.53317558 -4.21395181\n"
3855
" 3\n"
3856
" 0.31760029 2 0.62551338 4.28490995\n"
3857
" -5.53179495\n"
3858
" 0.41962178 2 -0.19050165 -0.61441835\n"
3859
" 0.72698960\n"
3860
" 0.45640092 2 1.75125916 -3.09368795\n"
3861
" 3.50791241\n"
3862
"#"
,
"\n"
3863
"Cd GTH-PBE-q12 GTH-PBE\n"
3864
" 2 0 10\n"
3865
" 0.55000000 1 3.63395858\n"
3866
" 3\n"
3867
" 0.49127900 3 10.11138228 -6.50695409 1.80457679\n"
3868
" 11.33558598 -4.65939724\n"
3869
" 3.69828191\n"
3870
" 0.59970999 2 4.00148729 -1.88393578\n"
3871
" 2.22910288\n"
3872
" 0.37787256 2 -6.13703223 1.53571055\n"
3873
" -1.74133209\n"
3874
"#"
,
"\n"
3875
"In GTH-PBE-q13 GTH-PBE\n"
3876
" 2 1 10\n"
3877
" 0.53000000 1 3.32478546\n"
3878
" 3\n"
3879
" 0.47949521 3 11.11716024 -6.57350729 1.50686327\n"
3880
" 10.93727471 -3.89070422\n"
3881
" 3.08815074\n"
3882
" 0.56993285 2 4.70061419 -2.21706406\n"
3883
" 2.62326557\n"
3884
" 0.37706890 2 -4.00228785 -0.84012846\n"
3885
" 0.95261614\n"
3886
"#"
,
"\n"
3887
"In GTH-PBE-q3\n"
3888
" 2 1\n"
3889
" 0.61000000 1 5.08622849\n"
3890
" 3\n"
3891
" 0.68888318 3 0.56228376 0.99900413 -0.48093816\n"
3892
" -2.07195476 1.24177699\n"
3893
" -0.98562993\n"
3894
" 0.76370974 2 0.10892299 0.42327835\n"
3895
" -0.50082970\n"
3896
" 1.14391192 1 0.11683948\n"
3897
"#"
,
"\n"
3898
"Sn GTH-PBE-q4 GTH-PBE\n"
3899
" 2 2\n"
3900
" 0.60500000 1 6.26678230\n"
3901
" 3\n"
3902
" 0.56643732 3 1.57118124 1.47004118 -1.17857669\n"
3903
" -3.81477013 3.04307193\n"
3904
" -2.41536347\n"
3905
" 0.64184959 2 0.52689769 0.40325781\n"
3906
" -0.47714107\n"
3907
" 0.99087302 1 0.19876639\n"
3908
"#"
,
"\n"
3909
"Sb GTH-PBE-q5 GTH-PBE\n"
3910
" 2 3\n"
3911
" 0.59000000 1 7.92852084\n"
3912
" 3\n"
3913
" 0.55613636 3 1.43047790 1.26142599 -0.92323353\n"
3914
" -3.13013340 2.38377872\n"
3915
" -1.89206570\n"
3916
" 0.62275507 2 0.56147233 0.30484522\n"
3917
" -0.36069773\n"
3918
" 0.88948576 1 0.27086864\n"
3919
"#"
,
"\n"
3920
"Te GTH-PBE-q6 GTH-PBE\n"
3921
" 2 4\n"
3922
" 0.57500000 1 8.71364868\n"
3923
" 3\n"
3924
" 0.57492240 3 1.40181273 0.97877992 -0.48630602\n"
3925
" -2.05457624 1.25563675\n"
3926
" -0.99663078\n"
3927
" 0.58989076 2 0.76478865 0.32398623\n"
3928
" -0.38334568\n"
3929
" 0.81338925 1 0.34485820\n"
3930
"#"
,
"\n"
3931
"I GTH-PBE-q7 GTH-PBE\n"
3932
" 2 5\n"
3933
" 0.56000000 1 8.20710157\n"
3934
" 3\n"
3935
" 0.53192813 3 2.30814581 1.00390933 -0.95915606\n"
3936
" -2.85610882 2.47653030\n"
3937
" -1.96568498\n"
3938
" 0.58918244 2 0.90648219 0.42507060\n"
3939
" -0.50295032\n"
3940
" 0.73972147 1 0.47919458\n"
3941
"#"
,
"\n"
3942
"Xe GTH-PBE-q8 GTH-PBE\n"
3943
" 2 6\n"
3944
" 0.56000000 1 8.03636262\n"
3945
" 3\n"
3946
" 0.53049420 3 2.23202148 1.20035836 -0.99849824\n"
3947
" -3.17371348 2.57811136\n"
3948
" -2.04631245\n"
3949
" 0.58177483 2 0.79698181 0.59123264\n"
3950
" -0.69955590\n"
3951
" 0.68554509 1 0.56018900\n"
3952
"#"
,
"\n"
3953
"Cs GTH-PBE-q9 GTH-PBE\n"
3954
" 3 6\n"
3955
" 0.54000000 2 33.31331676 -2.92121670\n"
3956
" 4\n"
3957
" 0.46189568 2 -3.32292700 2.45565338\n"
3958
" -3.17023488\n"
3959
" 0.36635860 2 -4.95076405 0.84038977\n"
3960
" -0.99436259\n"
3961
" 0.76150193 1 0.19840723\n"
3962
" 0.59701503 1 -1.55056693\n"
3963
"#"
,
"\n"
3964
"Ba GTH-PBE-q10 GTH-PBE\n"
3965
" 4 6\n"
3966
" 0.54000000 2 24.52678070 -2.46867001\n"
3967
" 4\n"
3968
" 0.49206839 2 0.09515093 1.16931840\n"
3969
" -1.50958357\n"
3970
" 0.39148930 2 0.80018261 -1.61683907\n"
3971
" 1.91306979\n"
3972
" 0.67217348 1 0.38853100\n"
3973
" 0.30049773 1 -19.65379452\n"
3974
"#"
,
"\n"
3975
"La GTH-PBE-q11 GTH-PBE\n"
3976
" 4 6 1\n"
3977
" 0.53500000 2 20.68980469 -1.70327035\n"
3978
" 4\n"
3979
" 0.56144723 2 -0.02823977 1.07859821\n"
3980
" -1.39246430\n"
3981
" 0.47517309 2 0.26802268 0.67328503\n"
3982
" -0.79664160\n"
3983
" 0.62908399 1 0.38022718\n"
3984
" 0.29911708 1 -18.44354886\n"
3985
"#"
,
"\n"
3986
"Ce GTH-PBE-q12 GTH-PBE\n"
3987
" 4 6 1 1\n"
3988
" 0.52480035 2 18.46313266 -0.35928475\n"
3989
" 4\n"
3990
" 0.52899318 2 -0.46945550 1.68519941\n"
3991
" -2.17558308\n"
3992
" 0.47758674 2 -0.85915259 1.49893178\n"
3993
" -1.77356000\n"
3994
" 0.65909303 1 0.10742047\n"
3995
" 0.30186583 1 -17.66735258\n"
3996
"#"
,
"\n"
3997
"Ce GTH-PBE-q30\n"
3998
" 6 12 11 1\n"
3999
" 0.20000000 2 148.23700910 3.91725495\n"
4000
" 4\n"
4001
" 0.24060899 2 2.21770923 4.21351645\n"
4002
" -5.43962635\n"
4003
" 0.16613857 3 -4.53697472 11.78843522 0.01475880\n"
4004
" -13.92369350 -0.03492570\n"
4005
" 0.02482188\n"
4006
" 0.17161109 1 -15.00199037\n"
4007
" 0.26526997 1 -4.75946878\n"
4008
"#"
,
"\n"
4009
"Pr GTH-PBE-q13 GTH-PBE\n"
4010
" 4 6 0 3\n"
4011
" 0.53188976 2 16.83551414 -0.43235649\n"
4012
" 4\n"
4013
" 0.52415103 2 -0.50975406 1.84037783\n"
4014
" -2.37591756\n"
4015
" 0.48546735 2 -0.98189616 1.60445908\n"
4016
" -1.89842158\n"
4017
" 0.71653344 1 0.05575046\n"
4018
" 0.29937329 1 -17.49550069\n"
4019
"#"
,
"\n"
4020
"Nd GTH-PBE-q14 GTH-PBE\n"
4021
" 4 6 0 4\n"
4022
" 0.52991298 2 17.80646346 -0.32095543\n"
4023
" 4\n"
4024
" 0.50114025 2 -1.36443892 2.46474917\n"
4025
" -3.18197749\n"
4026
" 0.50039105 2 -1.55942619 1.53939247\n"
4027
" -1.82143373\n"
4028
" 0.33431765 1 -1.70064367\n"
4029
" 0.29567529 1 -18.64327128\n"
4030
"#"
,
"\n"
4031
"Pm GTH-PBE-q15 GTH-PBE\n"
4032
" 4 6 0 5\n"
4033
" 0.52793919 2 17.84482075 -0.36133182\n"
4034
" 4\n"
4035
" 0.48944396 2 -1.72725500 2.81006693\n"
4036
" -3.62778081\n"
4037
" 0.49132954 2 -1.87193192 1.65260118\n"
4038
" -1.95538409\n"
4039
" 0.47893079 1 -0.44781450\n"
4040
" 0.29022183 1 -19.51693564\n"
4041
"#"
,
"\n"
4042
"Sm GTH-PBE-q16 GTH-PBE\n"
4043
" 4 6 0 6\n"
4044
" 0.52466086 2 16.51148828 -0.24504217\n"
4045
" 4\n"
4046
" 0.48687809 2 -1.59045606 2.90667135\n"
4047
" -3.75249657\n"
4048
" 0.49648709 2 -1.75047341 1.54491665\n"
4049
" -1.82797004\n"
4050
" 0.49241328 1 -0.41980527\n"
4051
" 0.28444353 1 -19.88144667\n"
4052
"#"
,
"\n"
4053
"Eu GTH-PBE-q17 GTH-PBE\n"
4054
" 4 6 0 7\n"
4055
" 0.52072219 2 17.93467530 -0.57606530\n"
4056
" 4\n"
4057
" 0.46955990 2 -2.07710390 3.25447577\n"
4058
" -4.20151015\n"
4059
" 0.46644592 2 -2.34175427 2.29907112\n"
4060
" -2.72029763\n"
4061
" 0.47357383 1 -0.59831876\n"
4062
" 0.27831058 1 -21.30605878\n"
4063
"#"
,
"\n"
4064
"Gd GTH-PBE-q18 GTH-PBE\n"
4065
" 4 6 1 7\n"
4066
" 0.52126799 2 18.10313196 -0.51440770\n"
4067
" 4\n"
4068
" 0.45805877 2 -2.87481761 3.91661136\n"
4069
" -5.05632353\n"
4070
" 0.46124964 2 -3.05406750 2.55197375\n"
4071
" -3.01953606\n"
4072
" 0.48332992 1 -0.84348188\n"
4073
" 0.27559144 1 -22.18390606\n"
4074
"#"
,
"\n"
4075
"Tb GTH-PBE-q19 GTH-PBE\n"
4076
" 4 6 0 9\n"
4077
" 0.51588228 2 17.15783725 -0.66955170\n"
4078
" 4\n"
4079
" 0.45376626 2 -2.42821095 3.74357813\n"
4080
" -4.83293859\n"
4081
" 0.45360450 2 -2.68351507 2.30311187\n"
4082
" -2.72507871\n"
4083
" 0.47258283 1 -0.72646091\n"
4084
" 0.26876196 1 -22.75147607\n"
4085
"#"
,
"\n"
4086
"Dy GTH-PBE-q20 GTH-PBE\n"
4087
" 4 6 0 10\n"
4088
" 0.51029687 2 17.67093508 -0.86787770\n"
4089
" 4\n"
4090
" 0.44212348 2 -2.71573384 4.01788426\n"
4091
" -5.18706627\n"
4092
" 0.45017230 2 -2.77347535 2.20115245\n"
4093
" -2.60443870\n"
4094
" 0.47116514 1 -0.75227561\n"
4095
" 0.26180741 1 -24.24856414\n"
4096
"#"
,
"\n"
4097
"Ho GTH-PBE-q21 GTH-PBE\n"
4098
" 4 6 0 11\n"
4099
" 0.51034519 2 17.00694728 -1.14166376\n"
4100
" 4\n"
4101
" 0.43408065 2 -2.64595349 4.10374692\n"
4102
" -5.29791449\n"
4103
" 0.43159817 2 -3.06100899 2.73161511\n"
4104
" -3.23209058\n"
4105
" 0.45020006 1 -0.82014316\n"
4106
" 0.25514026 1 -25.40966658\n"
4107
"#"
,
"\n"
4108
"Er GTH-PBE-q22 GTH-PBE\n"
4109
" 4 6 0 12\n"
4110
" 0.50173422 2 17.22416099 -1.23324605\n"
4111
" 4\n"
4112
" 0.42576787 2 -2.61580658 4.19913757\n"
4113
" -5.42106329\n"
4114
" 0.41793960 2 -3.15341814 3.17618553\n"
4115
" -3.75811340\n"
4116
" 0.43046826 1 -0.89805056\n"
4117
" 0.24914231 1 -26.58720599\n"
4118
"#"
,
"\n"
4119
"Tm GTH-PBE-q23 GTH-PBE\n"
4120
" 4 6 0 13\n"
4121
" 0.50234443 2 17.68675860 -1.59907075\n"
4122
" 4\n"
4123
" 0.41312714 2 -3.20033933 4.64501695\n"
4124
" -5.99669110\n"
4125
" 0.41759033 2 -3.17289513 2.80513657\n"
4126
" -3.31908235\n"
4127
" 0.39281519 1 -1.44965467\n"
4128
" 0.24385920 1 -28.31696046\n"
4129
"#"
,
"\n"
4130
"Yb GTH-PBE-q24 GTH-PBE\n"
4131
" 4 6 0 14\n"
4132
" 0.49808783 2 17.08328394 -1.56295270\n"
4133
" 4\n"
4134
" 0.40553079 2 -3.55061134 5.03314458\n"
4135
" -6.49776171\n"
4136
" 0.42489671 2 -3.13538311 2.14082491\n"
4137
" -2.53305819\n"
4138
" 0.44507157 1 -0.91407703\n"
4139
" 0.23857822 1 -29.66528314\n"
4140
"#"
,
"\n"
4141
"Lu GTH-PBE-q25 GTH-PBE\n"
4142
" 4 6 1 14\n"
4143
" 0.49611621 2 18.63208417 -1.51663710\n"
4144
" 4\n"
4145
" 0.39319895 2 -5.65573977 6.47885270\n"
4146
" -8.36416287\n"
4147
" 0.41028936 2 -4.66078088 2.84645630\n"
4148
" -3.36797252\n"
4149
" 0.43890201 1 -1.52277808\n"
4150
" 0.23494399 1 -32.20596727\n"
4151
"#"
,
"\n"
4152
"Hf GTH-PBE-q12 GTH-PBE\n"
4153
" 4 6 2\n"
4154
" 0.56000000 2 15.52236567 -2.43356678\n"
4155
" 3\n"
4156
" 0.31182849 3 -10.91013059 27.37264587 -14.96156977\n"
4157
" -59.67292892 38.63060703\n"
4158
" -30.66209376\n"
4159
" 0.36196660 2 -9.65170049 9.22329739\n"
4160
" -10.91315264\n"
4161
" 0.41579070 2 -2.74891464 0.48133335\n"
4162
" -0.54578072\n"
4163
"#"
,
"\n"
4164
"Ta GTH-PBE-q13 GTH-PBE\n"
4165
" 4 6 3\n"
4166
" 0.55000000 2 13.38520167 -2.25392008\n"
4167
" 3\n"
4168
" 0.40088312 3 -4.43670899 4.17648934 1.87560787\n"
4169
" -2.34114813 -4.84279868\n"
4170
" 3.84385229\n"
4171
" 0.35654936 2 -7.62442808 8.17895534\n"
4172
" -9.67747047\n"
4173
" 0.41822925 2 -1.11356085 -0.87533080\n"
4174
" 0.99253183\n"
4175
"#"
,
"\n"
4176
"Ta GTH-PBE-q5\n"
4177
" 2 0 3\n"
4178
" 0.74400000 1 9.83934257\n"
4179
" 3\n"
4180
" 0.45239666 2 6.12338066 -2.16890335\n"
4181
" 2.80004218\n"
4182
" 0.75164390 2 1.64970103 -2.51481038\n"
4183
" 2.97556377\n"
4184
" 0.50114181 2 -12.42334477 9.01473381\n"
4185
" -10.22174735\n"
4186
"#"
,
"\n"
4187
"W GTH-PBE-q14 GTH-PBE\n"
4188
" 4 6 4\n"
4189
" 0.54000000 2 13.41481123 -2.21345603\n"
4190
" 3\n"
4191
" 0.39702790 3 -4.14121089 3.83542346 2.23317927\n"
4192
" -1.31924404 -5.76604408\n"
4193
" 4.57665561\n"
4194
" 0.35353069 2 -7.45623626 8.11232637\n"
4195
" -9.59863401\n"
4196
" 0.41210703 2 -0.95466075 -1.06744623\n"
4197
" 1.21037026\n"
4198
"#"
,
"\n"
4199
"W GTH-PBE-q6\n"
4200
" 2 0 4\n"
4201
" 0.71900000 1 10.69989013\n"
4202
" 3\n"
4203
" 0.46755372 2 5.80350289 -2.07063257\n"
4204
" 2.67317516\n"
4205
" 0.72666463 2 1.78871915 -2.55415819\n"
4206
" 3.02212073\n"
4207
" 0.49929065 2 -10.59832562 6.44789319\n"
4208
" -7.31122365\n"
4209
"#"
,
"\n"
4210
"Re GTH-PBE-q15 GTH-PBE\n"
4211
" 4 6 5\n"
4212
" 0.53000000 2 13.46263143 -2.23492240\n"
4213
" 3\n"
4214
" 0.39380077 3 -3.71748055 3.15477903 2.85593500\n"
4215
" 0.57237640 -7.37399245\n"
4216
" 5.85292506\n"
4217
" 0.35253332 2 -7.05340425 7.56675835\n"
4218
" -8.95310922\n"
4219
" 0.40186765 2 -0.90002359 -1.14917105\n"
4220
" 1.30303749\n"
4221
"#"
,
"\n"
4222
"Re GTH-PBE-q7\n"
4223
" 2 0 5\n"
4224
" 0.69300000 1 11.96194160\n"
4225
" 3\n"
4226
" 0.46331539 2 6.08700876 -2.19137969\n"
4227
" 2.82905901\n"
4228
" 0.70964824 2 1.81506156 -2.35412193\n"
4229
" 2.78543463\n"
4230
" 0.47606454 2 -12.39371002 8.00629664\n"
4231
" -9.07828707\n"
4232
"#"
,
"\n"
4233
"Os GTH-PBE-q16 GTH-PBE\n"
4234
" 4 6 6\n"
4235
" 0.52000000 2 13.46303008 -2.24116983\n"
4236
" 3\n"
4237
" 0.39012207 3 -3.27416829 2.36003137 3.61101851\n"
4238
" 2.82653464 -9.32360969\n"
4239
" 7.40038577\n"
4240
" 0.34945025 2 -6.89928214 7.52931882\n"
4241
" -8.90881017\n"
4242
" 0.39284207 2 -0.94268282 -1.08157042\n"
4243
" 1.22638558\n"
4244
"#"
,
"\n"
4245
"Os GTH-PBE-q8\n"
4246
" 2 0 6\n"
4247
" 0.66700000 1 13.07904899\n"
4248
" 3\n"
4249
" 0.49576015 2 4.35033878 -1.49680274\n"
4250
" 1.93236403\n"
4251
" 0.70116140 2 1.81669550 -1.99815917\n"
4252
" 2.36425382\n"
4253
" 0.47117333 2 -10.99598697 5.97918090\n"
4254
" -6.77975387\n"
4255
"#"
,
"\n"
4256
"Ir GTH-PBE-q17 GTH-PBE\n"
4257
" 4 6 7\n"
4258
" 0.51000000 2 13.41080576 -2.34194822\n"
4259
" 3\n"
4260
" 0.38726411 3 -2.51628491 1.05519006 4.67505628\n"
4261
" 6.24173509 -12.07094340\n"
4262
" 9.58101430\n"
4263
" 0.34608307 2 -6.52615069 7.35318392\n"
4264
" -8.70040455\n"
4265
" 0.37881290 2 -0.85595250 -1.17535111\n"
4266
" 1.33272289\n"
4267
"#"
,
"\n"
4268
"Ir GTH-PBE-q9\n"
4269
" 2 0 7\n"
4270
" 0.64100000 1 14.58181397\n"
4271
" 3\n"
4272
" 0.51010474 2 3.71524999 -1.26263745\n"
4273
" 1.63005794\n"
4274
" 0.68489160 2 1.91910152 -1.89619458\n"
4275
" 2.24360769\n"
4276
" 0.47173508 2 -8.85603130 3.17025312\n"
4277
" -3.59472915\n"
4278
"#"
,
"\n"
4279
"Pt GTH-PBE-q10\n"
4280
" 1 0 9\n"
4281
" 0.61600000 1 11.31363525\n"
4282
" 3\n"
4283
" 0.55090426 2 4.73349110 -1.78459401\n"
4284
" 2.30390096\n"
4285
" 0.67413781 2 2.53479850 -1.77806555\n"
4286
" 2.10383553\n"
4287
" 0.45739243 2 -7.26401101 2.55866480\n"
4288
" -2.90125318\n"
4289
"#"
,
"\n"
4290
"Pt GTH-PBE-q18 GTH-PBE\n"
4291
" 3 6 9\n"
4292
" 0.50000000 2 8.81432324 -0.29250943\n"
4293
" 3\n"
4294
" 0.29800221 3 -5.96838498 24.21289966 -13.78967932\n"
4295
" -53.68763413 35.60479890\n"
4296
" -28.26043301\n"
4297
" 0.36017182 3 -6.66865904 7.17065922 0.76690370\n"
4298
" -7.20766072 -1.81482538\n"
4299
" 1.28980604\n"
4300
" 0.34053206 2 -8.58990455 9.41012200\n"
4301
" -10.67007542\n"
4302
"#"
,
"\n"
4303
"Au GTH-PBE-q11 GTH-PBE\n"
4304
" 1 0 10\n"
4305
" 0.59000000 1 10.51717881\n"
4306
" 3\n"
4307
" 0.54384733 2 5.78681103 -2.25067966\n"
4308
" 2.90561495\n"
4309
" 0.60917298 2 4.28404873 -4.07128520\n"
4310
" 4.81720962\n"
4311
" 0.43730922 2 -7.40328124 3.01019307\n"
4312
" -3.41323811\n"
4313
"#"
,
"\n"
4314
"Au GTH-PBE-q19\n"
4315
" 3 6 10\n"
4316
" 0.49000000 1 8.36945885\n"
4317
" 3\n"
4318
" 0.29008402 3 -5.98869002 26.10502137 -15.17621948\n"
4319
" -58.38556050 39.18483021\n"
4320
" -31.10199477\n"
4321
" 0.36150576 3 -5.87695332 4.73144606 2.92710526\n"
4322
" -0.72513863 -6.92679530\n"
4323
" 4.92291022\n"
4324
" 0.34037313 2 -8.80458432 9.49191532\n"
4325
" -10.76282032\n"
4326
"#"
,
"\n"
4327
"Hg GTH-PBE-q12 GTH-PBE\n"
4328
" 2 0 10\n"
4329
" 0.57000000 1 8.46784734\n"
4330
" 3\n"
4331
" 0.52978669 2 7.37124306 -2.96994403\n"
4332
" 3.83418126\n"
4333
" 0.63516596 2 3.55116141 -1.72290935\n"
4334
" 2.03857383\n"
4335
" 0.40798543 2 -8.61398015 5.00756120\n"
4336
" -5.67804069\n"
4337
"#"
,
"\n"
4338
"Tl GTH-PBE-q13 GTH-PBE\n"
4339
" 2 1 10\n"
4340
" 0.55000000 1 12.29058515\n"
4341
" 3\n"
4342
" 0.51280306 2 7.19017017 -2.86301073\n"
4343
" 3.69613096\n"
4344
" 0.57711505 2 4.76094580 -3.67332496\n"
4345
" 4.34633671\n"
4346
" 0.39323001 2 -11.01268700 6.42159202\n"
4347
" -7.28140093\n"
4348
"#"
,
"\n"
4349
"Tl GTH-PBE-q3\n"
4350
" 2 1\n"
4351
" 0.63000000 1 1.45272083\n"
4352
" 3\n"
4353
" 0.78076788 3 0.37973043 1.20912802 -0.45856792\n"
4354
" -2.30683834 1.18401727\n"
4355
" -0.93978457\n"
4356
" 0.89705009 2 -0.02423596 0.58235582\n"
4357
" -0.68905269\n"
4358
" 1.09379194 1 0.22764152\n"
4359
"#"
,
"\n"
4360
"Pb GTH-PBE-q14\n"
4361
" 2 2 10\n"
4362
" 0.53000000 1 12.57214281\n"
4363
" 3\n"
4364
" 0.49554891 2 8.42980665 -3.44005610\n"
4365
" 4.44109332\n"
4366
" 0.56934785 2 4.98150638 -2.89639920\n"
4367
" 3.42706575\n"
4368
" 0.40422413 2 -6.81491262 1.83782673\n"
4369
" -2.08389964\n"
4370
"#"
,
"\n"
4371
"Pb GTH-PBE-q4 GTH-PBE\n"
4372
" 2 2\n"
4373
" 0.61750000 1 4.67238428\n"
4374
" 3\n"
4375
" 0.62235881 3 0.87991768 2.08114784 -1.43125710\n"
4376
" -5.01469016 3.69548994\n"
4377
" -2.93320421\n"
4378
" 0.81200202 2 0.15345679 0.47889785\n"
4379
" -0.56663958\n"
4380
" 1.02501525 1 0.30170206\n"
4381
"#"
,
"\n"
4382
"Bi GTH-PBE-q15\n"
4383
" 2 3 10\n"
4384
" 0.51000000 1 13.39622231\n"
4385
" 3\n"
4386
" 0.48120446 2 9.54548100 -3.94511418\n"
4387
" 5.09312050\n"
4388
" 0.54894636 2 5.63359371 -3.17713769\n"
4389
" 3.75924002\n"
4390
" 0.39730251 2 -6.03753705 0.92523553\n"
4391
" -1.04911848\n"
4392
"#"
,
"\n"
4393
"Bi GTH-PBE-q5 GTH-PBE\n"
4394
" 2 3\n"
4395
" 0.60500000 1 7.94575692\n"
4396
" 3\n"
4397
" 0.58223216 3 0.64373527 2.24761617 -1.44060063\n"
4398
" -5.24479711 3.71961484\n"
4399
" -2.95235275\n"
4400
" 0.76639400 2 0.21253292 0.37983417\n"
4401
" -0.44942585\n"
4402
" 0.96565479 1 0.34729822\n"
4403
"#"
,
"\n"
4404
"Po GTH-PBE-q6 GTH-PBE\n"
4405
" 2 4\n"
4406
" 0.59250000 1 8.13432566\n"
4407
" 3\n"
4408
" 0.80422357 3 0.32633408 0.10539986 0.52809414\n"
4409
" 0.72287456 -1.36353322\n"
4410
" 1.08227094\n"
4411
" 0.81703652 2 0.15801481 0.37530247\n"
4412
" -0.44406387\n"
4413
" 0.89014943 1 0.46253238\n"
4414
"#"
,
"\n"
4415
"At GTH-PBE-q7 GTH-PBE\n"
4416
" 2 5\n"
4417
" 0.58000000 1 14.21716853\n"
4418
" 3\n"
4419
" 0.66580683 3 -0.37891203 0.66112626 0.27884944\n"
4420
" -0.39996168 -0.71998616\n"
4421
" 0.57147130\n"
4422
" 0.65241195 2 0.26704745 0.32622823\n"
4423
" -0.38599845\n"
4424
" 0.85406059 1 0.45259467\n"
4425
"#"
,
"\n"
4426
"Rn GTH-PBE-q8 GTH-PBE\n"
4427
" 2 6\n"
4428
" 0.57000000 1 16.20061781\n"
4429
" 3\n"
4430
" 0.63480802 3 -0.58199405 0.80312797 0.29738605\n"
4431
" -0.55313531 -0.76784748\n"
4432
" 0.60946004\n"
4433
" 0.64710877 2 0.16927880 0.30517348\n"
4434
" -0.36108613\n"
4435
" 0.80634271 1 0.51103874\n"
4436
"#"
,
"\n"
4437
"U GTH-PBE-q14\n"
4438
" 4 6 1 3\n"
4439
" 0.48000000 2 48.86182633 -4.59713581\n"
4440
" 4\n"
4441
" 0.51405537 3 -0.65017014 -1.15225083 1.84763553\n"
4442
" 4.49272884 -4.77057442\n"
4443
" 3.78652606\n"
4444
" 0.40934387 3 3.58555843 -6.88134873 4.03097788\n"
4445
" 14.85308504 -9.53903470\n"
4446
" 6.77944264\n"
4447
" 0.67885536 2 0.53789816 0.48180765\n"
4448
" -0.54631852\n"
4449
" 0.32134043 1 -16.65115610\n"
4450
"#"
,
"\n"
4451
"B GTH-PBESol-q3 GTH-PBESol\n"
4452
" 2 1\n"
4453
" 0.42188166 2 -5.99194495 0.94658199\n"
4454
" 2\n"
4455
" 0.37186069 1 6.29208376\n"
4456
" 0.36287582 0\n"
4457
"#"
,
"\n"
4458
"H GTH-OLYP-q1 GTH-OLYP\n"
4459
" 1\n"
4460
" 0.20000000 2 -4.16025705 0.71696182\n"
4461
" 0\n"
4462
"#"
,
"\n"
4463
"B GTH-OLYP-q3\n"
4464
" 2 1\n"
4465
" 0.40824397 2 -5.84551716 0.92100194\n"
4466
" 2\n"
4467
" 0.37035120 1 6.31003106\n"
4468
" 0.35773831 0\n"
4469
"#"
,
"\n"
4470
"C GTH-OLYP-q4\n"
4471
" 2 2\n"
4472
" 0.33266812 2 -8.65195820 1.32052627\n"
4473
" 2\n"
4474
" 0.30204607 1 9.62061855\n"
4475
" 0.29182215 0\n"
4476
"#"
,
"\n"
4477
"N GTH-OLYP-q5\n"
4478
" 2 3\n"
4479
" 0.28091145 2 -12.16718730 1.82099926\n"
4480
" 2\n"
4481
" 0.25510834 1 13.61560292\n"
4482
" 0.24679335 0\n"
4483
"#"
,
"\n"
4484
"O GTH-OLYP-q6 GTH-OLYP\n"
4485
" 2 4\n"
4486
" 0.24340006 2 -16.34721549 2.41772603\n"
4487
" 2\n"
4488
" 0.22079018 1 18.31443918\n"
4489
" 0.22008988 0\n"
4490
"#"
,
"\n"
4491
"F GTH-OLYP-q7\n"
4492
" 2 5\n"
4493
" 0.21382039 2 -21.28598900 3.12167577\n"
4494
" 2\n"
4495
" 0.19453412 1 23.73308173\n"
4496
" 0.16302766 0\n"
4497
"#"
,
"\n"
4498
"P GTH-OLYP-q5\n"
4499
" 2 3\n"
4500
" 0.43000000 1 -4.69763642\n"
4501
" 2\n"
4502
" 0.39666347 2 10.63544240 -3.29388139\n"
4503
" 4.25238258\n"
4504
" 0.44942590 1 2.88712442\n"
4505
"#"
,
"\n"
4506
"S GTH-OLYP-q6\n"
4507
" 2 4\n"
4508
" 0.42000000 1 -5.70095751\n"
4509
" 2\n"
4510
" 0.36360282 2 13.23499116 -4.28266416\n"
4511
" 5.52889566\n"
4512
" 0.40854250 1 3.70359686\n"
4513
"#"
,
"\n"
4514
"Cl GTH-OLYP-q7\n"
4515
" 2 5\n"
4516
" 0.41000000 1 -6.18936120\n"
4517
" 2\n"
4518
" 0.33820768 2 15.35745265 -4.99108675\n"
4519
" 6.44346529\n"
4520
" 0.37732312 1 4.35487695\n"
4521
"#"
,
"\n"
4522
"H GTH-HF-q1 GTH-HF\n"
4523
" 1 0 0 0\n"
4524
" 0.196680577426 2 -4.122010670148 0.685113494453\n"
4525
" 0\n"
4526
"#"
,
"\n"
4527
"C GTH-HF-q4 GTH-HF\n"
4528
" 2 2 0 0\n"
4529
" 0.315416975333 2 -8.867306339232 1.255277018021\n"
4530
" 1\n"
4531
" 0.301022709314 1 9.800185699152\n"
4532
"#"
,
"\n"
4533
"N GTH-HF-q5 GTH-HF\n"
4534
" 2 3 0 0\n"
4535
" 0.293004428534 2 -12.353673551345 1.940376934223\n"
4536
" 1\n"
4537
" 0.255011990622 1 13.748056543074\n"
4538
"#"
,
"\n"
4539
"O GTH-HF-q6 GTH-HF\n"
4540
" 2 4 0 0\n"
4541
" 0.246496621432 2 -17.087623980861 2.645053514530\n"
4542
" 1\n"
4543
" 0.220770923508 1 18.522680682057\n"
4544
"#"
,
"\n"
4545
"Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE\n"
4546
" 2 1 \n"
4547
" 0.35000000 2 -1.20404111 -2.14848844 \n"
4548
" NLCC 1\n"
4549
" 0.487749457320947 1 26.6661157296629\n"
4550
" 2 \n"
4551
" 0.46845918 2 2.69261923 0.00000000\n"
4552
" 2.15425102\n"
4553
" 0.54697362 1 2.13803860 \n"
4554
"#"
,
"\n"
4555
"B GTH-NLCC-PBE-q3 GTH-NLCC-PBE\n"
4556
" 2 1\n"
4557
" 0.43249960 2 -4.26853158 0.59951279\n"
4558
" NLCC 1 \n"
4559
" 0.333523099251602 1 18.6519880515354\n"
4560
" 1 \n"
4561
" 0.37147150 1 6.30164101 \n"
4562
"#"
,
"\n"
4563
"C GTH-NLCC-PBE-q4 GTH-NLCC-PBE\n"
4564
" 2 2\n"
4565
" 0.31478662 2 -6.92377020 0.96359690\n"
4566
" NLCC 1 \n"
4567
" 0.274399357915869 1 58.7058349842360\n"
4568
" 2 \n"
4569
" 0.30228391 1 9.57595383 \n"
4570
" 0.36878252 1 -0.00996437 \n"
4571
"#"
,
"\n"
4572
"Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE\n"
4573
" 2 5\n"
4574
" 0.32000000 1 -0.27448290\n"
4575
" NLCC 1\n"
4576
" 0.42147846 1 31.2490172184\n"
4577
" 2\n"
4578
" 0.32659110 2 4.20335702 0.00000000\n"
4579
" 4.55651710\n"
4580
" 0.36756872 1 4.22907835\n"
4581
"#"
,
"\n"
4582
"F GTH-NLCC-PBE-q7 GTH-NLCC-PBE\n"
4583
" 2 5\n"
4584
" 0.20610323 2 -19.86716500 2.79308907\n"
4585
" NLCC 1 \n"
4586
" 0.171542709683482 1 193.635582221771\n"
4587
" 1 \n"
4588
" 0.19518097 1 23.47047311 \n"
4589
"#"
,
"\n"
4590
"H GTH-NLCC-PBE-q1 GTH-NLCC-PBE\n"
4591
" 1 \n"
4592
" 0.20000000 2 -4.07311634 0.68070153 \n"
4593
" 0 \n"
4594
"#"
,
"\n"
4595
"N GTH-NLCC-PBE-q5 GTH-NLCC-PBE\n"
4596
" 2 3\n"
4597
" 0.24179589 2 -10.04328500 1.39719020 \n"
4598
" NLCC 1 \n"
4599
" 0.246115465086927 1 70.6868378070653\n"
4600
" 2 \n"
4601
" 0.25696561 1 12.96801666 \n"
4602
" 0.15685548 1 -0.73452991 \n"
4603
"#"
,
"\n"
4604
"O GTH-NLCC-PBE-q6 GTH-NLCC-PBE\n"
4605
" 2 4\n"
4606
" 0.26099935 2 -14.15180600 1.97829510 \n"
4607
" NLCC 1 \n"
4608
" 0.252338420313492 1 44.0109866619909\n"
4609
" 2 \n"
4610
" 0.22308282 1 18.37181432 \n"
4611
" 0.26844098 1 0.10003633 \n"
4612
"#"
,
"\n"
4613
"P GTH-NLCC-PBE-q5 GTH-NLCC-PBE\n"
4614
" 2 3\n"
4615
" 0.34000000 2 -1.62258310 -0.72412131 \n"
4616
" NLCC 1 \n"
4617
" 0.398676358021430 1 57.5022588665043\n"
4618
" 2 \n"
4619
" 0.38208906 2 3.47753509 -0.01266608\n"
4620
" 3.47461367\n"
4621
" 0.43410975 1 3.37859278 \n"
4622
"#"
,
"\n"
4623
"S GTH-NLCC-PBE-q6 GTH-NLCC-PBE\n"
4624
" 2 4\n"
4625
" 0.33000000 2 1.49042820 -0.73313881 \n"
4626
" NLCC 1 \n"
4627
" 0.386218088400348 1 79.6359982164901\n"
4628
" 2 \n"
4629
" 0.37045712 2 6.18604810 0.00000000\n"
4630
" 2.57760787\n"
4631
" 0.39772434 1 3.89113272 \n"
4632
"#"
,
"\n"
4633
"Si GTH-NLCC-PBE-q4 GTH-NLCC-PBE\n"
4634
" 2 2\n"
4635
" 0.33000000 2 -0.07845999 -0.79378214 \n"
4636
" NLCC 1\n"
4637
" 0.442792079831528 1 38.1776559763904\n"
4638
" 2 \n"
4639
" 0.42179461 2 2.87392223 0.02558827\n"
4640
" 2.59458148\n"
4641
" 0.48800255 1 2.47962806\n"
4642
"#"
,
"\n"
4643
"H ALLELECTRON ALL\n"
4644
" 1 0 0\n"
4645
" 0.20000000 0\n"
4646
"#"
,
"\n"
4647
"He ALLELECTRON ALL\n"
4648
" 2 0 0 \n"
4649
" 0.20000000 0\n"
4650
"#"
,
"\n"
4651
"Li ALLELECTRON ALL\n"
4652
" 3 0 0 \n"
4653
" 0.40000000 0\n"
4654
"#"
,
"\n"
4655
"Be ALLELECTRON ALL\n"
4656
" 4 0 0 \n"
4657
" 0.32500000 0\n"
4658
"#"
,
"\n"
4659
"B ALLELECTRON ALL\n"
4660
" 4 1 0\n"
4661
" 0.43392956 0\n"
4662
"#"
,
"\n"
4663
"C ALLELECTRON ALL\n"
4664
" 4 2 0\n"
4665
" 0.34883045 0\n"
4666
"#"
,
"\n"
4667
"N ALLELECTRON ALL\n"
4668
" 4 3 0\n"
4669
" 0.28917923 0\n"
4670
"#"
,
"\n"
4671
"O ALLELECTRON ALL\n"
4672
" 4 4 0\n"
4673
" 0.24762086 0\n"
4674
"#"
,
"\n"
4675
"F ALLELECTRON ALL\n"
4676
" 4 5 0\n"
4677
" 0.21852465 0\n"
4678
"#"
,
"\n"
4679
"Ne ALLELECTRON ALL\n"
4680
" 4 6 0\n"
4681
" 0.19000000 0\n"
4682
"#"
,
"\n"
4683
"Na ALLELECTRON ALL\n"
4684
" 5 6 0\n"
4685
" 0.24631780 0\n"
4686
"#"
,
"\n"
4687
"Mg ALLELECTRON ALL\n"
4688
" 6 6 0\n"
4689
" 0.21094954 0\n"
4690
"#"
,
"\n"
4691
"Al ALLELECTRON ALL\n"
4692
" 6 7 0\n"
4693
" 0.45000000 0\n"
4694
"#"
,
"\n"
4695
"Si ALLELECTRON ALL\n"
4696
" 6 8 0\n"
4697
" 0.44000000 0\n"
4698
"#"
,
"\n"
4699
"P ALLELECTRON ALL\n"
4700
" 6 9 0\n"
4701
" 0.43000000 0\n"
4702
"#"
,
"\n"
4703
"S ALLELECTRON ALL\n"
4704
" 6 10 0\n"
4705
" 0.42000000 0\n"
4706
"#"
,
"\n"
4707
"Cl ALLELECTRON ALL\n"
4708
" 6 11 0\n"
4709
" 0.41000000 0\n"
4710
"#"
,
"\n"
4711
"Ar ALLELECTRON ALL\n"
4712
" 6 12 0\n"
4713
" 0.40000000 0\n"
4714
"#"
,
"\n"
4715
"K ALLELECTRON ALL\n"
4716
" 7 12 0\n"
4717
" 0.40000000 0\n"
4718
"#"
,
"\n"
4719
"Ca ALLELECTRON ALL\n"
4720
" 8 12 0\n"
4721
" 0.39000000 0\n"
4722
"#"
,
"\n"
4723
"Sc ALLELECTRON ALL\n"
4724
" 8 12 1\n"
4725
" 0.38500000 0\n"
4726
"#"
,
"\n"
4727
"Ti ALLELECTRON ALL\n"
4728
" 8 12 2\n"
4729
" 0.3800000 0\n"
4730
"#"
,
"\n"
4731
"V ALLELECTRON ALL\n"
4732
" 8 12 3\n"
4733
" 0.37500000 0\n"
4734
"#"
,
"\n"
4735
"Cr ALLELECTRON ALL\n"
4736
" 8 12 4\n"
4737
" 0.37000000 0\n"
4738
"#"
,
"\n"
4739
"Mn ALLELECTRON ALL\n"
4740
" 8 12 5\n"
4741
" 0.36500000 0\n"
4742
"#"
,
"\n"
4743
"Fe ALLELECTRON ALL\n"
4744
" 8 12 6\n"
4745
" 0.36000000 0\n"
4746
"#"
,
"\n"
4747
"Co ALLELECTRON ALL\n"
4748
" 8 12 7\n"
4749
" 0.35500000 0\n"
4750
"#"
,
"\n"
4751
"Ni ALLELECTRON ALL\n"
4752
" 8 12 8\n"
4753
" 0.35000000 0\n"
4754
"#"
,
"\n"
4755
"Cu ALLELECTRON ALL\n"
4756
" 8 12 9\n"
4757
" 0.53000000 0\n"
4758
"#"
,
"\n"
4759
"Zn ALLELECTRON ALL\n"
4760
" 8 12 10\n"
4761
" 0.34000000 0\n"
4762
"#"
,
"\n"
4763
"Ga ALLELECTRON ALL\n"
4764
" 8 13 10\n"
4765
" 0.49000000 0\n"
4766
"#"
,
"\n"
4767
"Ge ALLELECTRON ALL\n"
4768
" 8 14 10\n"
4769
" 0.54000000 0\n"
4770
"#"
,
"\n"
4771
"As ALLELECTRON ALL\n"
4772
" 8 15 10\n"
4773
" 0.52000000 0\n"
4774
"#"
,
"\n"
4775
"Se ALLELECTRON ALL\n"
4776
" 8 16 10\n"
4777
" 0.51000000 0\n"
4778
"#"
,
"\n"
4779
"Br ALLELECTRON ALL\n"
4780
" 8 17 10\n"
4781
" 0.50000000 0\n"
4782
"#"
,
"\n"
4783
"Kr ALLELECTRON ALL\n"
4784
" 8 18 10\n"
4785
" 0.50000000 0\n"
4786
"#"
,
"\n"
4787
"I ALLELECTRON ALL\n"
4788
" 10 23 20\n"
4789
" 0.50000000 0\n"
4790
};
pot_elem
char * pot_elem[421]
Definition
cp2k_pot.c:40
cp2k_pot
char * cp2k_pot[421]
Definition
cp2k_pot.c:884
pot_keys
char * pot_keys[421]
Definition
cp2k_pot.c:462
global.h
Global variable declarations Global convenience function declarations Global data structure defin...
calc
cp2k
cp2k_pot.c
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1.10.0
1.10.0