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POTENTIAL_UZH
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POTENTIAL_UZH
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################################################################################
#
# All-electron (full nuclear potential) definitions in the GTH-format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc 0
#
# n_elec : Number of electrons for each angular momentum quantum number
# (electronic configuration -> s p d ...)
# r_loc : Radius for the local part defined by the Gaussian function
# exponent alpha_erf
#
################################################################################
#
H ALLELECTRON ALL
1 0 0
0.20000000 0
#
He ALLELECTRON ALL
2 0 0
0.20000000 0
#
Li ALLELECTRON ALL
3 0 0
0.40000000 0
#
Be ALLELECTRON ALL
4 0 0
0.32500000 0
#
B ALLELECTRON ALL
4 1 0
0.43392956 0
#
C ALLELECTRON ALL
4 2 0
0.34883045 0
#
N ALLELECTRON ALL
4 3 0
0.28917923 0
#
O ALLELECTRON ALL
4 4 0
0.24762086 0
#
F ALLELECTRON ALL
4 5 0
0.21852465 0
#
Ne ALLELECTRON ALL
4 6 0
0.19000000 0
#
Na ALLELECTRON ALL
5 6 0
0.24631780 0
#
Mg ALLELECTRON ALL
6 6 0
0.21094954 0
#
Al ALLELECTRON ALL
6 7 0
0.45000000 0
#
Si ALLELECTRON ALL
6 8 0
0.44000000 0
#
P ALLELECTRON ALL
6 9 0
0.43000000 0
#
S ALLELECTRON ALL
6 10 0
0.42000000 0
#
Cl ALLELECTRON ALL
6 11 0
0.41000000 0
#
Ar ALLELECTRON ALL
6 12 0
0.40000000 0
#
K ALLELECTRON ALL
7 12 0
0.40000000 0
#
Ca ALLELECTRON ALL
8 12 0
0.39000000 0
#
Sc ALLELECTRON ALL
8 12 1
0.38500000 0
#
Ti ALLELECTRON ALL
8 12 2
0.3800000 0
#
V ALLELECTRON ALL
8 12 3
0.37500000 0
#
Cr ALLELECTRON ALL
8 12 4
0.37000000 0
#
Mn ALLELECTRON ALL
8 12 5
0.36500000 0
#
Fe ALLELECTRON ALL
8 12 6
0.36000000 0
#
Co ALLELECTRON ALL
8 12 7
0.35500000 0
#
Ni ALLELECTRON ALL
8 12 8
0.35000000 0
#
Cu ALLELECTRON ALL
8 12 9
0.53000000 0
#
Zn ALLELECTRON ALL
8 12 10
0.34000000 0
#
Ga ALLELECTRON ALL
8 13 10
0.49000000 0
#
Ge ALLELECTRON ALL
8 14 10
0.54000000 0
#
As ALLELECTRON ALL
8 15 10
0.52000000 0
#
Se ALLELECTRON ALL
8 16 10
0.51000000 0
#
Br ALLELECTRON ALL
8 17 10
0.50000000 0
#
Kr ALLELECTRON ALL
8 18 10
0.50000000 0
#
################################################################################
#
# GTH POTENTIALS OPTIMIZED USING THE UZH PROTOCOL
################################################################################
#
# HISTORY:
# Version 1.0 May 2021 PBE:GGA
# SCAN:MGGA
# PBE0:HYB
#
################################################################################
#
# GTH Pseudopotentials optimized for PBE
#
# &METHOD
# METHOD_TYPE KOHN-SHAM
# RELATIVISTIC DKH(3)
# &XC
# &XC_FUNCTIONAL PBE
# &END XC_FUNCTIONAL
# &END XC
# &END METHOD
#
# &POTENTIAL
# CONFINEMENT_TYPE BARRIER
# CONFINEMENT 200. 4.0 12.0
# &END POTENTIAL
#
# &POWELL
# WEIGHT_PSIR0 0.0
# TARGET_POT_SEMICORE [eV] 0.003000
# TARGET_POT_VALENCE [eV] 0.000300
# TARGET_POT_VIRTUAL [eV] 0.003000
# &END
#
# Pseudopotential form
#
# Atom Zcore Zval NC NPS NPP NPD NPF
# 1 H 0 1 2 0 0 0 0
# 2 He 0 2 2 0 0 0 0
# 3 Li 2 1 2 1 1 0 0
# 0 3 4 0 0 0 0
# 4 Be 2 2 2 1 1 0 0
# 0 4 4 0 0 0 0
# 5 B 2 3 2 1 0 0 0
# 6 C 2 4 2 1 0 0 0
# 7 N 2 5 2 1 0 0 0
# 8 O 2 6 2 1 0 0 0
# 9 F 2 7 2 1 0 0 0
# 10 Ne 2 8 3 2 1 0 0
# 11 Na 10 1 1 2 1 0 0
# 2 9 2 1 1 0 0
# 12 Mg 10 2 1 2 1 0 0
# 2 10 2 1 1 0 0
# 13 Al 10 3 1 2 1 0 0
# 14 Si 10 4 1 2 1 0 0
# 15 P 10 5 1 2 1 0 0
# 16 S 10 6 1 2 1 0 0
# 17 Cl 10 7 1 2 1 0 0
# 18 Ar 10 8 1 2 1 0 0
# 19 K 18 1 1 3 2 1 0
# 10 9 2 2 2 0 0
# 20 Ca 18 2 1 3 2 1 0
# 10 10 2 2 2 1 0
# 21 Sc 18 3 1 3 2 1 0
# 10 11 2 2 2 1 0
# 22 Ti 18 4 0 3 2 1 0
# 10 12 2 2 2 1 0
# 23 V 18 5 0 3 2 1 0
# 10 13 2 2 2 1 0
# 24 Cr 18 6 0 3 2 1 0
# 10 14 2 2 2 1 0
# 25 Mn 18 7 0 3 2 1 0
# 10 15 2 2 2 1 0
# 26 Fe 18 8 1 3 2 1 0
# 10 16 2 2 2 1 0
# 27 Co 18 9 1 3 2 1 0
# 10 17 2 2 2 1 0
# 28 Ni 18 10 1 3 2 1 0
# 10 18 2 2 2 1 0
# 29 Cu 28 1 0 3 2 1 0
# 18 11 0 3 2 1 0
# 10 19 2 2 2 1 0
# 30 Zn 28 2 1 3 2 1 0
# 18 12 0 3 2 1 0
# 10 20 2 2 2 1 0
# 31 Ga 28 3 0 3 2 1 0
# 18 13 0 3 2 1 0
# 10 21 3 2 2 1 0
# 32 Ge 28 4 0 3 2 1 0
# 18 14 0 3 2 1 0
# 10 22 2 2 2 1 0
# 33 As 28 5 0 3 2 1 0
# 18 15 0 3 2 1 0
# 10 23 2 2 2 1 0
# 34 Se 28 6 2 3 2 1 0
# 18 16 0 3 2 1 0
# 10 24 2 2 2 1 0
# 35 Br 28 7 1 3 2 1 0
# 18 17 0 3 2 1 0
# 10 25 2 2 2 1 0
# 36 Kr 28 8 0 3 2 1 0
# 18 18 1 3 2 1 0
# 10 26 2 2 2 1 0
# 37 Rb 36 1 2 3 2 1 0
# 28 9 2 2 2 1 0
# 38 Sr 36 2 2 3 2 1 0
# 28 10 2 2 2 1 0
# 39 Y 36 3 2 3 2 2 0
# 28 11 3 2 2 2 0
# 40 Zr 36 4 2 3 2 2 0
# 28 12 2 2 2 2 0
# 41 Nb 36 5 2 2 2 2 0
# 28 13 2 2 2 2 0
# 42 Mo 36 6 2 2 2 2 0
# 28 14 2 2 2 2 0
# 43 Tc 36 7 2 2 2 2 0
# 28 15 2 2 2 2 0
# 44 Ru 36 8 1 2 2 2 0
# 28 16 2 2 2 2 0
# 45 Rh 36 9 1 2 2 2 0
# 28 17 2 2 2 2 0
# 46 Pd 36 10 1 2 2 2 0
# 28 18 2 2 2 2 0
# 47 Ag 46 1 1 3 2 1 0
# 36 11 1 3 2 2 0
# 28 19 3 2 2 2 0
# 48 Cd 46 2 1 3 2 1 0
# 36 12 1 3 2 2 0
# 28 20 3 2 2 2 0
# 49 In 46 3 1 3 2 1 0
# 36 13 1 3 2 2 0
# 28 21 3 2 2 2 0
# 50 Sn 46 4 1 3 2 1 0
# 36 14 1 3 2 2 0
# 28 22 3 2 2 2 0
# 51 Sb 46 5 1 3 2 1 0
# 36 15 1 3 2 2 0
# 28 23 3 2 2 2 0
# 52 Te 46 6 1 3 2 1 0
# 36 16 1 3 2 2 0
# 28 24 3 2 2 2 0
# 53 I 46 7 1 3 2 1 0
# 36 17 1 3 2 2 0
# 28 25 3 2 2 2 0
# 54 Xe 46 8 1 3 2 1 0
# 36 18 1 3 2 2 0
# 28 26 3 2 2 2 0
# 55 Cs 54 1 0 3 2 1 0
# 46 9 2 2 2 1 1
# 56 Ba 54 2 1 3 2 1 0
# 46 10 2 2 2 1 1
# 57 La 54 3
# 46 11 3 2 2 1 1
# 28 29
# 58 Ce 54 4
# 46 12 2 2 2 1 1
# 28 30 2 2 3 1 1
# 59 Pr 54 5
# 46 13 2 2 2 1 1
# 28 31
# 60 Nd 54 6
# 46 14 2 2 2 1 1
# 28 32
# 61 Pm 54 7
# 46 15 2 2 2 1 1
# 28 33
# 62 Sm 54 8
# 46 16 2 2 2 1 1
# 28 34
# 63 Eu 54 9
# 46 17 2 2 2 1 1
# 28 35
# 64 Gd 54 10
# 46 18 2 2 2 1 1
# 28 36
# 65 Tb 54 11
# 46 19 2 2 2 1 1
# 28 37
# 66 Dy 54 12
# 46 20 2 2 2 1 1
# 28 38
# 67 Ho 54 13
# 46 21 2 2 2 1 1
# 28 39
# 68 Er 54 14
# 46 22 2 2 2 1 1
# 28 40
# 69 Tm 54 15
# 46 23 2 2 2 1 1
# 28 41
# 70 Yb 54 16
# 46 24 2 2 2 1 1
# 28 42
# 71 Lu 54 17
# 46 25 2 2 2 1 1
# 28 43
# 72 Hf 68 4
# 60 12 2 3 2 2 0
# 73 Ta 68 5 1 2 2 2 0
# 60 13 2 3 2 2 0
# 74 W 68 6 1 2 2 2 0
# 60 14 2 3 2 2 0
# 75 Re 68 7 1 2 2 2 0
# 60 15 2 3 2 2 0
# 76 Os 68 8 1 2 2 2 0
# 60 16 2 3 2 2 0
# 77 Ir 68 9 1 2 2 2 0
# 60 17 2 3 2 2 0
# 78 Pt 68 10 1 2 2 2 0
# 60 18 2 3 2 2 0
# 79 Au 78 1 2 3 3 0 0
# 68 11 1 2 2 2 0
# 60 19 2 3 3 2 0
# 80 Hg 78 2 1 3 2 1 0
# 68 12 1 2 2 2 0
# 60 20 2 3 3 2 0
# 81 Tl 78 3 1 3 2 1 0
# 68 13 1 2 2 2 0
# 60 21 2 3 3 2 0
# 82 Pb 78 4 1 3 2 1 0
# 68 14 1 2 2 2 0
# 60 22 2 3 3 2 0
# 83 Bi 78 5 1 3 2 1 0
# 68 15 1 2 2 2 0
# 60 23 2 3 3 2 0
# 84 Po 78 6 1 3 2 1 0
# 68 16 3 2 2 2 0
# 60 24 2 3 3 2 0
# 85 At 78 7 1 3 2 1 0
# 68 17 3 2 2 2 0
# 60 25 2 3 3 2 0
# 86 Rn 78 8 1 3 2 1 0
# 68 18 3 2 2 2 0
# 60 26 2 3 3 2 0
#
#
# Current maximal deviations [eV]
#
# Atom Q SC VA U1
# 1 H 1 == -0.000054 0.000082 *****
# 0.000217
# 2 He 2 == -0.000024 0.000185 *****
# 0.000375
# 3 Li 1 == 0.000300 -0.002538 *****
# -0.003000
# 0.002841
# 3 Li 3 0.003029 -0.000295 -0.000187 *****
# 0.000325
# 0.000070
# 4 Be 2 == 0.000296 -0.001783 *****
# 0.000147
# 0.000781
# 4 Be 4 -0.002248 -0.000107 0.000133 *****
# 0.002341
# 0.000028
# 5 B 3 == 0.000064 -0.000847 *****
# 0.000106 0.000688
# -0.000070
# 6 C 4 == 0.000269 -0.000940 *****
# 0.000289 -0.000357
# 0.000120
# 7 N 5 == 0.000083 -0.001012 *****
# 0.000031 0.000301
# -0.000053
# 8 O 6 == 0.000253 -0.001224 *****
# 0.000152 0.000346
# 0.000072
# 9 F 7 == -0.000292 -0.001222 *****
# -0.000299 0.000423
# 0.000012
# 10 Ne 8 == -0.000265 -0.001346 *****
# -0.000287 0.000446
# 0.000278
# 11 Na 1 == -0.000497 0.049640 ****
# -0.001737
# -0.033190
# 11 Na 9 -0.000887 0.000297 0.000352 ****
# 0.001956 -0.001037
# -0.000017
# 12 Mg 2 == 0.000310 -0.007195 ****
# 0.000795
# 0.005969
# 12 Mg 10 -0.001474 0.000090 0.000071 ****
# 0.000118 -0.001967
# 0.000154
# 13 Al 3 == -0.000188 -0.004434 **
# -0.000310 -0.002350
# -0.003145
# 14 Si 4 == -0.000084 -0.004776 **
# -0.000307 -0.001996
# -0.002828
# 15 P 5 == 0.000301 -0.005050 **
# -0.000302 -0.001854
# -0.003403
# 16 S 6 == 0.000283 -0.005487 ****
# -0.000306 -0.001678
# -0.003432
# 17 Cl 7 == 0.000301 -0.005960 ****
# -0.000305 -0.001586
# -0.003840
# 18 Ar 8 == 0.000292 -0.007130 ****
# -0.000298 -0.001556
# -0.004483
# 19 K 1 == 0.000501 0.115530 ****
# -0.003069
# 0.003087
# 19 K 9 -0.003254 0.000355 -0.003474 ****
# 0.003286 -0.004640
# 0.015562
# 20 Ca 2 == -0.000571 0.082232 *
# 0.003010
# -0.001955
# 20 Ca 10 -0.003306 0.000326 -0.005093 *
# 0.003269 -0.011138
# 21 Sc 3 == -0.000770 0.050705 *
# -0.000400 -0.003016
# 0.006379
# 21 Sc 11 -0.010901 0.001566 -0.005038 *
# 0.006424 0.000453 0.005359
# 0.000931
# 22 Ti 4 == -0.000651 0.035310 *
# -0.000355 -0.003024
# -0.000865
# 22 Ti 12 -0.009783 0.001321 -0.003647 *
# 0.004874 0.000454 0.018281
# 0.002126
# 23 V 5 == -0.000423 0.016143 *
# -0.000337 -0.002998
# 0.001374
# 23 V 13 -0.007824 0.001171 -0.003655 *
# 0.005039 0.000461 0.027741
# 0.003242
# 24 Cr 6 == -0.000421 0.000405 *
# -0.000344 -0.002958
# 0.008972
# 24 Cr 14 -0.008696 0.001635 -0.001580 *
# 0.006117 0.000577 0.080506
# 0.004643
# 25 Mn 7 == -0.000384 0.019516 *
# -0.000312 -0.002956
# -0.005344
# 25 Mn 15 -0.004441 0.000711 -0.002985 *
# 0.003491 0.000387 0.048117
# 0.002831
# 26 Fe 8 == -0.000365 0.010458 *
# -0.000314 -0.006700
# -0.002440
# 26 Fe 16 -0.004467 0.000659 -0.002115 *
# 0.003453 0.000375 0.013160
# 0.002255
# 27 Co 9 == -0.000431 0.014951 *
# -0.000350 -0.002976
# -0.005607
# 27 Co 17 -0.005075 0.000799 -0.002984 *
# 0.003660 0.000388 0.021670
# 0.002823
# 28 Ni 10 == -0.000386 0.010200 *
# -0.000326 -0.003003
# -0.002721
# 28 Ni 18 -0.004817 0.000687 -0.002875 *
# 0.003627 0.000386 0.005679
# 0.003058
# 29 Cu 1 == -0.000408 0.039452 *
# -0.000369
# -0.004053
# 29 Cu 11 == -0.000333 -0.002797 *
# -0.000312 -0.001890
# 0.005998
# 29 Cu 19 -0.005049 0.000697 -0.001574 *
# 0.003440 0.000378 -0.000029
# 0.002485
# 30 Zn 2 == -0.000299 0.024978 *
# 0.003236
# 0.002776
# 30 Zn 12 == -0.000337 -0.002500 *
# -0.000311 -0.002848
# 0.004639
# 30 Zn 20 -0.004627 0.000785 -0.001300 *
# 0.003367 0.000414 0.030802
# 0.001983
# 31 Ga 3 == 0.000314 -0.000220 *
# 0.000343 0.000732
# -0.000902
# 31 Ga 13 0.002940 -0.000300 -0.002457 *
# -0.000148 -0.001596
# 0.007150
# 31 Ga 21 0.003816 -0.000485 0.000018 *
# 0.003299 -0.000584 0.002971
# 0.004321
# 32 Ge 4 == 0.000045 -0.000358 *
# -0.000303 -0.001237
# -0.000438
# 32 Ge 14 0.004630 0.000428 -0.008268 *
# 0.000610 -0.014387
# 0.036503
# 32 Ge 22 0.004886 -0.000581 -0.005781 *
# 0.003596 -0.001501 0.000383
# 0.014810
# 33 As 5 == 0.000293 -0.006977 *
# -0.000309 -0.002733
# -0.000498
# 33 As 15 0.004494 0.000460 -0.005654 *
# 0.001220 -0.019893
# 0.073982
# 33 As 23 -0.003805 0.000477 -0.019286 *
# 0.004557 0.001024 -0.001197
# 0.029113
# 34 Se 6 == 0.000299 -0.008583 *
# -0.000237 -0.001572
# -0.000188
# 34 Se 16 0.004201 0.000405 -0.018541 *
# 0.001093 -0.035719
# 0.163287
# 34 Se 24 -0.003990 0.000472 -0.032335 *
# -0.004310 0.001383 -0.001306
# 0.052048
# 35 Br 7 == 0.000296 -0.014704 *
# -0.000285 -0.001571
# 0.000031
# 35 Br 17 0.004587 0.000521 -0.025078 *
# 0.001762 -0.032280
# 0.217335
# 35 Br 25 -0.004438 0.000545 -0.075369 *
# -0.005354 0.001853 -0.001142
# 0.068410
# 36 Kr 8 == 0.000301 -0.018850 *
# 0.000310 -0.001686
# 0.000099
# 36 Kr 18 0.003800 0.000433 -0.068878 *
# 0.001300 -0.023474
# 0.210639
# 36 Kr 26 -0.004173 0.000364 -0.028006 *
# 0.003153 0.000620 -0.009789
# 0.131931
# 37 Rb 1 == -0.000491 0.035420
# -0.002601
# -0.002358
# 37 Rb 9 -0.003762 0.000399 -0.000153
# 0.003816 0.001197
# 0.003001
# 38 Sr 2 == -0.000458 0.058341
# 0.070143
# -0.005653
# 38 Sr 10 -0.003673 0.000363 -0.001660
# 0.003178 0.003601
# 0.003104
# 39 Y 3 == -0.000541 -0.048525
# -0.000316 -0.003651
# 0.036877
# 39 Y 11 -0.007858 0.000980 -0.000823
# 0.007057 0.000460 -0.002679
# 0.010349
# 40 Zr 4 == -0.000695 -0.097256
# -0.000478 -0.011513
# 0.019317
# 40 Zr 12 -0.012723 0.001627 0.001991
# 0.010530 0.000608 0.006404
# 0.008350
# 41 Nb 5 == -0.000391 0.035107
# -0.000370 -0.002972
# -0.001340
# 41 Nb 13 -0.004924 0.000770 -0.004191
# 0.003758 0.000470 0.030110
# 0.005568
# 42 Mo 6 == -0.000378 0.039038
# -0.000375 -0.003003
# 0.001241
# 42 Mo 14 -0.004149 0.000499 -0.003735
# 0.003870 0.000400 0.020843
# 0.004364
# 43 Tc 7 == -0.000313 0.003585
# -0.000308 -0.003106
# 0.019643
# 43 Tc 15 -0.003974 0.000495 -0.001338
# 0.000902 0.000367 0.025610
# 0.005681
# 44 Ru 8 == 0.000107 -0.007761
# -0.000304 0.003096
# 0.007181
# 44 Ru 16 0.001063 -0.000430 0.009999
# -0.004450 -0.000421 -0.043907
# -0.004733
# 45 Rh 9 == -0.000313 0.002531
# -0.000332 -0.007107
# 0.003854
# 45 Rh 17 -0.003993 0.000589 0.001804
# 0.003134 0.000442 0.043397
# 0.005328
# 46 Pd 10 == -0.000316 0.002686
# -0.000310 0.000236
# 0.003427
# 46 Pd 18 -0.004035 0.000470 0.000908
# 0.003087 0.000344 0.023966
# 0.005120
# 47 Ag 1 == 0.000560 -0.015623
# -0.004473
# -0.013049
# 47 Ag 11 == -0.000325 -0.004436
# -0.000314 -0.004481
# 0.004528
# 47 Ag 19 -0.004567 0.000641 -0.003427
# 0.003385 0.000396 0.046455
# 0.008068
# 48 Cd 2 == -0.000296 0.017190
# -0.002946
# 0.003086
# 48 Cd 12 == -0.000122 -0.002051
# -0.000297 -0.001804
# 0.005154
# 48 Cd 20 0.003797 -0.000445 0.000283
# -0.002902 -0.000388 -0.024255
# 0.007608
# 49 In 3 == 0.000315 -0.001386
# 0.000316 -0.000170
# 0.003007
# 49 In 13 -0.003081 -0.000299 -0.003080
# 0.000258 -0.002004
# 0.007985
# 49 In 21 0.003844 -0.000364 -0.003280
# -0.002960 -0.000421 -0.000511
# -0.005653 0.022027
# 50 Sn 4 == -0.000171 -0.000723
# -0.000288 -0.000260
# -0.000229
# 50 Sn 14 0.006498 0.000455 -0.020817
# 0.000808 -0.026599
# 0.060581
# 50 Sn 22 -0.004274 0.000478 -0.007736
# -0.003204 0.000764 -0.003462
# 0.006714 0.045603
# 51 Sb 5 == 0.000293 -0.004620
# -0.000224 -0.001279
# -0.000255
# 51 Sb 15 0.006683 0.000495 -0.036985
# 0.001199 -0.045805
# 0.154033
# 51 Sb 23 -0.004684 0.000498 -0.015049
# -0.003661 0.001078 -0.005075
# 0.006169 0.080246
# 52 Te 6 == 0.000263 -0.008917
# -0.000053 -0.001560
# 0.000097
# 52 Te 16 0.006262 0.000513 -0.055997
# 0.001533 -0.057424
# 0.274213
# 52 Te 24 0.003690 0.000436 -0.021533
# -0.004228 0.001183 -0.007893
# 0.004626 0.130582
# 53 I 7 == 0.000298 -0.012467
# 0.000160 -0.002391
# 0.000201
# 53 I 17 0.005953 0.000339 -0.086045
# 0.001412 -0.054973
# 0.366772
# 53 I 25 -0.004986 0.000481 -0.029370
# -0.006581 0.001548 -0.009501
# 0.005045 0.180267
# 54 Xe 8 == 0.000285 -0.019040
# 0.000308 -0.003177
# -0.000266
# 54 Xe 18 0.003305 -0.000391 -0.117201
# -0.000623 -0.053039
# 0.468246
# 54 Xe 26 -0.004720 0.000551 -0.045338
# -0.009713 0.002434 -0.008694
# 0.005064 0.230184
# 55 Cs 1 == -0.000559 0.038212
# 0.296896
# -0.000603
# 55 Cs 9 -0.006144 -0.000603 0.001025
# 0.004176 0.004149
# 0.003021
# 56 Ba 2 == -0.000328 0.002321
# -0.044062
# -0.001187
# 56 Ba 10 -0.003844 0.000382 -0.003215
# 0.003469 0.009349
# 0.003326
# 57 La 3 NA
# 57 La 11 -0.004074 0.000430 -0.006063
# 0.003935 0.000328 0.030655
# 0.000358
# 0.002292
# 57 La 29 NA
# 58 Ce 4 NA
# 58 Ce 12 0.006572 -0.000986 -0.005229
# -0.007443 -0.000436 -0.029336
# -0.001848
# 0.011924
# 58 Ce 30 0.002963 -0.002831 -0.001768
# 0.027773 -0.000804 0.006298
# -0.003617 -0.000162 0.004347
# -0.004559 0.016534
# 0.005064
#
# 59 Pr 5 NA
# 59 Pr 13 -0.003252 0.000609 -0.001964
# 0.004449 0.000313 0.017726
# 0.000613
# 0.003952
# 59 Pr 31 NA
# 60 Nd 6 NA
# 60 Nd 14 0.003696 -0.000380 -0.002369
# -0.000909 0.000282 -0.002832
# 0.035434
# 0.004187
# 60 Nd 32 NA
# 61 Pm 7 NA
# 61 Pm 15 0.002243 -0.000254 -0.000822
# 0.001190 -0.000254 -0.004214
# -0.001996
# 0.003560
# 61 Pm 33 NA
# 62 Sm 8 NA
# 62 Sm 16 0.003302 -0.001286 -0.001824
# -0.019216 -0.000372 0.001404
# 0.018515
# 0.004062
# 62 Sm 34 NA
# 63 Eu 9 NA
# 63 Eu 17 0.003594 -0.000510 -0.000823
# -0.004206 -0.000322 -0.000950
# -0.002684
# 0.002971
# 63 Eu 35 NA
# 64 Gd 10 NA
# 64 Gd 18 -0.004137 0.000725 -0.000286
# 0.005552 0.000467 -0.011164
# -0.000684
# 0.003311
# 64 Gd 36 NA
# 65 Tb 11 NA
# 65 Tb 19 -0.000391 -0.000144 0.000221
# 0.002977 0.000243 -0.003494
# -0.002214
# 0.002011
# 65 Tb 37 NA
# 66 Dy 12 NA
# 66 Dy 20 0.003924 -0.000584 -0.000606
# -0.005329 -0.000327 -0.003042
# 0.000885
# 0.002499
# 66 Dy 38 NA
# 67 Ho 13 NA
# 67 Ho 21 0.003097 -0.000361 -0.000537
# -0.003662 -0.000304 0.006605
# -0.003477
# 0.001969
# 67 Ho 39 NA
# 68 Er 14 NA
# 68 Er 22 0.003368 -0.000491 -0.000562
# -0.004974 -0.000301 0.002238
# -0.000709
# 0.002021
# 68 Er 40 NA
# 69 Tm 15 NA
# 69 Tm 23 0.003916 -0.000883 -0.001627
# -0.008194 -0.000373 -0.013357
# -0.008277
# 0.002625
# 69 Tm 41 NA
# 70 Yb 16 NA
# 70 Yb 24 -0.003757 0.000872 -0.000721
# 0.008528 0.000336 -0.001946
# 0.009849
# 0.001452
# 70 Yb 42 NA
# 71 Lu 17 NA
# 71 Lu 25 0.004166 -0.000660 0.000392
# -0.004972 -0.000499 -0.007655
# 0.000664
# 0.001040
# 71 Lu 43 NA
# 72 Hf 4 NA
# 72 Hf 12 0.003574 -0.000471 0.003477
# -0.003441 -0.000412 -0.016515
# -0.000227
# -0.007561
# 73 Ta 5 == -0.000601 0.019197
# -0.000471 -0.003251
# 0.002878
# -0.028969
# 73 Ta 13 0.005680 -0.001299 -0.000395
# -0.005547 -0.000822 0.002281
# -0.000068
# -0.003711
# 74 W 6 == 0.000324 -0.000619
# -0.000319 0.002962
# 0.012539
# 0.008553
# 74 W 14 0.004132 -0.000620 0.000020
# -0.003152 -0.000525 -0.003665
# -0.000733
# -0.003266
# 75 Re 7 == -0.000431 0.020416
# -0.000375 -0.037628
# 0.002366
# -0.008777
# 75 Re 15 0.004577 -0.000706 -0.000018
# -0.003949 -0.000583 -0.008407
# -0.001029
# -0.002482
# 76 Os 8 == -0.000389 0.014315
# -0.000349 -0.030280
# 0.001110
# 0.002051
# 76 Os 16 0.004275 -0.000524 0.000132
# -0.003649 -0.000450 -0.006305
# -0.001272
# -0.002290
# 77 Ir 9 == -0.000321 0.011175
# -0.000308 -0.003001
# 0.003640
# -0.002230
# 77 Ir 17 0.003310 -0.000375 0.000193
# -0.003092 -0.000362 -0.018359
# -0.001725
# -0.002626
# 78 Pt 10 == -0.000354 0.008314
# -0.000377 -0.040502
# 0.001710
# -0.004397
# 78 Pt 18 0.001910 -0.000307 -0.000859
# -0.002500 -0.000311 -0.008798
# 0.001406
# 0.000830
# 79 Au 1 == -0.000377 0.205093
# -0.002909
# -0.046688
# 0.142201
# 79 Au 11 == -0.000312 0.007222
# -0.000307 0.002827
# 0.002562
# -0.000589
# 79 Au 19 0.004710 -0.000499 -0.000547
# -0.002763 -0.000421 -0.042408
# 0.001579
# -0.000201
# 80 Hg 2 == -0.000330 0.085887
# -0.002334
# 0.003287
# 0.059302
# 80 Hg 12 == -0.000330 -0.001932
# -0.000320 -0.000152
# 0.004536
# 0.002584
# 80 Hg 20 0.003732 -0.000468 0.003885
# 0.003964 -0.000379 -0.085035
# -0.001557
# -0.009146
# 81 Tl 3 == -0.000312 0.027552
# -0.000334 0.032291
# -0.002982
# 0.009464
# 81 Tl 13 -0.003148 0.000100 -0.002438
# 0.000302 -0.005882
# 0.009288
# 0.005360
# 81 Tl 21 0.003965 -0.000454 -0.001196
# 0.001813 -0.000448 -0.001131
# -0.010391 0.009579
# -0.000392
# 82 Pb 4 == -0.000321 0.009541
# -0.000445 0.030007
# -0.031446
# -0.011825
# 82 Pb 14 -0.003532 -0.000305 -0.003911
# -0.000327 -0.002726
# 0.010922
# 0.006764
# 82 Pb 22 -0.003351 0.000391 -0.004650
# -0.003307 0.000598 -0.011131
# 0.007247 0.030224
# 0.008295
# 83 Bi 5 == -0.000340 0.004758
# -0.000471 0.015282
# -0.061911
# -0.004838
# 83 Bi 15 0.006094 0.000466 -0.004239
# 0.000702 -0.005257
# 0.018459
# 0.011932
# 83 Bi 23 0.003381 0.000339 -0.006890
# -0.001311 0.000457 -0.021222
# 0.003877 0.071387
# 0.028060
# 84 Po 6 == 0.000330 0.015146
# 0.000535 -0.013089
# 0.002954
# 0.024142
# 84 Po 16 0.003739 0.000316 -0.002441
# 0.000526 -0.017029
# 0.056299
# 0.030762
# 84 Po 24 0.004617 -0.000345 -0.014258
# 0.001384 0.000396 -0.030976
# -0.003386 0.125979
# 0.052873
# 85 At 7 == 0.000303 0.006074
# 0.000340 -0.003108
# 0.004654
# 0.030570
# 85 At 17 0.003967 0.000328 -0.006574
# 0.000683 -0.019807
# 0.103636
# 0.045350
# 85 At 25 0.003529 0.000223 -0.016768
# -0.006389 0.001553 -0.040748
# 0.005507 0.213387
# 0.086837
# 86 Rn 8 == 0.000310 0.005972
# 0.000358 -0.003796
# 0.007698
# 0.034752
# 86 Rn 18 0.003827 0.000360 0.013156
# 0.000733 -0.033394
# 0.200357
# 0.072574
# 86 Rn 26 0.004974 0.000232 -0.015765
# -0.006224 0.001247 -0.058304
# 0.001200 0.350505
# 0.133822
#
########################################################################################
H GTH-PBE-q1 GTH-GGA-q1
1 0 0 0
0.20059317301776 2 -4.17806832477260 0.72440924243368
0
He GTH-PBE-q2 GTH-GGA-q2
2 0 0 0
0.20022404942891 2 -9.12178553908842 1.70270770000000
0
Li GTH-PBE-q1 GTH-GGA-q1
1 0 0 0
0.76670177870108 2 -1.90296655278366 0.34217351327808
2
0.66601257185493 1 1.73677711010090
1.08507379195620 1 -0.01539384864460