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cp2k/data/GTH_POTENTIALS
Matthias Krack 3204c26a83 Sync pseudopotential database files with cp2k-data repository 
Replace Na-q9 pseudopotential with a revised version
2024-04-03 13:26:41 +02:00

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################################################################################
#
# Potential data base file for CP2K (Quickstep)
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (12.12.1999, Matthias Krack)
# - Electronic configurations added (11.05.2000, MK)
# - GTH-PP for first-row transition metal added (18.03.2003, MK)
# - Automatic update (16.12.2003, MK)
# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK)
# - Set default GTH PPs (12.08.2016, MK)
# - Last update (02.04.2024, MK)
#
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
# Phys. Rev. B 54, 1703 (1996)
# - C. Hartwigsen, S. Goedecker, and J. Hutter,
# Phys. Rev. B 58, 3641 (1998)
# - M. Krack,
# Theor. Chem. Acc. 114, 145 (2005)
#
# GTH-potential format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
# nprj
# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
# . . .
# . . .
# . . .
# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
# i=1,nprj_ppnl(nprj))
#
# 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
# nexp_ppl : Number of the local pseudopotential functions
# cexp_ppl : Coefficients of the local pseudopotential functions
# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
# r : Radius of the non-local part for angular momentum quantum number l
# defined by the Gaussian function exponents alpha_prj_ppnl
# nprj_ppnl: Number of the non-local projectors for the angular momentum
# quantum number l
# hprj_ppnl: Coefficients of the non-local projector functions
#
################################################################################
#
# BLYP functional
#
################################################################################
#
H GTH-BLYP-q1 GTH-BLYP
1
0.20000000 2 -4.19596147 0.73049821
0
#
He GTH-BLYP-q2 GTH-BLYP
2
0.20000000 2 -9.14737128 1.71197792
0
#
Li GTH-BLYP-q3 GTH-BLYP
3
0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
0
#
Be GTH-BLYP-q4 GTH-BLYP
4
0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
0
#
B GTH-BLYP-q3 GTH-BLYP
2 1
0.42407181 2 -6.10890761 0.98586957
2
0.37086003 1 6.34339578
0.34936716 0
#
C GTH-BLYP-q4 GTH-BLYP
2 2
0.33806609 2 -9.13626871 1.42925956
2
0.30232223 1 9.66551228
0.28637912 0
#
N GTH-BLYP-q5 GTH-BLYP
2 3
0.28287094 2 -12.73646720 1.95107926
2
0.25523449 1 13.67893172
0.24313253 0
#
O GTH-BLYP-q6 GTH-BLYP
2 4
0.24342026 2 -16.99189235 2.56614206
2
0.22083140 1 18.38885102
0.21720070 0
#
F GTH-BLYP-q7 GTH-BLYP
2 5
0.21384014 2 -21.90241518 3.27597572
2
0.19459028 1 23.79658295
0.18786326 0
#
Ne GTH-BLYP-q8 GTH-BLYP
2 6
0.19000000 2 -28.61959769 4.15549516
2
0.17823784 2 27.95784886 0.83365601
-1.07624528
0.15276372 1 0.33116999
#
Na GTH-BLYP-q1
1
0.69776697 1 -1.37447347
2
0.73364610 2 1.58066758 -0.03315581
0.04280397
0.89412359 1 0.32941028
#
Na GTH-BLYP-q9 GTH-BLYP
3 6
0.18000000 2 -8.89736724 3.95542446
2
0.14032741 1 38.64061548
0.14772823 1 -7.58510197
#
Na GTH-BLYP-q9_old
3 6
0.23396502 2 -2.68948346 -0.50947770
2
0.14977690 1 32.85715860
0.12319901 1 -13.99900802
#
Mg GTH-BLYP-q10 GTH-BLYP
4 6
0.20098403 2 -19.33029317 2.86005812
2
0.14107967 1 40.67473040
0.10456134 1 -10.73617094
#
Mg GTH-BLYP-q2
2
0.61697665 1 -3.24611921
2
0.60092845 2 3.64729616 -0.76401307
0.98633664
0.70217751 1 0.94952736
#
Al GTH-BLYP-q3 GTH-BLYP
2 1
0.45000000 1 -7.66683204
2
0.49773601 2 6.46303151 -1.58386957
2.04476682
0.56545785 1 1.81826715
#
Si GTH-BLYP-q4 GTH-BLYP
2 2
0.44000000 1 -6.25958674
2
0.44465247 2 8.31460936 -2.33277947
3.01160535
0.50279207 1 2.33241791
#
P GTH-BLYP-q5 GTH-BLYP
2 3
0.43000000 1 -5.92953335
2
0.40286945 2 10.41483915 -3.13168757
4.04299126
0.45245811 1 2.95358263
#
S GTH-BLYP-q6 GTH-BLYP
2 4
0.42000000 1 -5.98880045
2
0.36973266 2 12.55648450 -3.91290459
5.05153810
0.41287571 1 3.58772114
#
Cl GTH-BLYP-q7 GTH-BLYP
2 5
0.41000000 1 -6.35705212
2
0.34311864 2 14.68134781 -4.64034312
5.99065720
0.38113517 1 4.22292428
#
Ar GTH-BLYP-q8 GTH-BLYP
2 6
0.40000000 1 -7.10000000
2
0.32154985 2 16.80099893 -5.32871056
6.87933576
0.35544413 1 4.87719604
#
K GTH-BLYP-q9 GTH-BLYP
3 6
0.40000000 2 -2.88013377 -1.21143500
2
0.30634684 2 17.51002284 -5.61037883
7.24296793
0.32105825 2 6.90321066 -2.19925814
2.60219733
#
Ca GTH-BLYP-q10 GTH-BLYP
4 6
0.39000000 2 -4.03561119 -1.61257448
3
0.28936507 2 20.42566030 -7.23674813
9.34260166
0.31177925 2 7.53169389 -2.08537690
2.46745122
0.69141876 1 0.05522276
#
Sc GTH-BLYP-q11 GTH-BLYP
4 6 1
0.37687548 2 9.84009747 -1.16586015
3
0.35998897 2 3.30610316 2.54796421
-3.28940766
0.22099375 2 -0.43488219 6.46425824
-7.64861350
0.23338021 1 -10.13403863
#
Ti GTH-BLYP-q12 GTH-BLYP
4 6 2
0.38000000 2 8.71144218 -0.70028677
3
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087502
-10.49616087
0.24331694 1 -9.40665268
#
V GTH-BLYP-q13 GTH-BLYP
4 6 3
0.37500000 2 7.09567441 -0.32225919
3
0.32984260 2 1.99203993 4.73916314
-6.11823331
0.24621323 2 -5.54974480 8.76420181
-10.36994343
0.24115328 1 -9.44436162
#
Cr GTH-BLYP-q14 GTH-BLYP
3 6 5
0.37000000 2 5.81498098 -0.67571792
3
0.31671447 2 2.60698311 5.06715750
-6.54167220
0.23961307 2 -4.66668172 7.57290229
-8.96037883
0.22092939 1 -11.18989241
#
Mn GTH-BLYP-q15 GTH-BLYP
4 6 5
0.36500000 2 6.17870291 -0.44450988
3
0.29784355 2 1.69433567 6.39053422
-8.25014420
0.24582549 2 -6.53742440 7.84591162
-9.28340782
0.22244655 1 -11.66961579
#
Fe GTH-BLYP-q16 GTH-BLYP
4 6 6
0.36000000 2 7.01102510 -0.22274667
3
0.27620533 2 0.61149598 7.99235733
-10.31808895
0.24713005 2 -8.71055592 8.68416924
-10.27524761
0.22353398 1 -12.41150401
#
Co GTH-BLYP-q17 GTH-BLYP
4 6 7
0.35500000 2 3.43297847 0.61491331
3
0.27555403 2 0.19362864 9.18128009
-11.85298162
0.24312795 2 -8.92204873 9.23263048
-10.92419570
0.22362456 1 -11.75878279
#
Ni GTH-BLYP-q18 GTH-BLYP
4 6 8
0.35000000 2 4.07602942 0.23312841
3
0.25714683 2 0.09878517 10.14864210
-13.10184061
0.24975271 2 -8.34861501 7.26677120
-8.59815964
0.21247761 1 -13.67293293
#
Cu GTH-BLYP-q11 GTH-BLYP
1 0 10
0.53000000 0
3
0.43078178 3 10.29852604 -6.05837033 1.70054574
10.58726032 -4.39079021
3.48508169
0.55080544 2 2.74458701 -0.86295510
1.02106225
0.26558610 1 -12.66158247
#
Cu GTH-BLYP-q19
3 6 10
0.34500000 2 0.00729001 1.26270041
3
0.25025136 2 0.78207556 10.69795592
-13.81100171
0.22145058 2 -13.10305990 14.86802590
-17.59208548
0.21548515 1 -12.45211713
#
Zn GTH-BLYP-q12 GTH-BLYP
2 0 10
0.51000000 0
3
0.39855016 3 11.95945993 -8.66522085 2.80807710
15.75408976 -7.25042390
5.75484556
0.54556247 2 2.51050004 -0.44032483
0.52099937
0.25168465 1 -14.32309848
#
Zn GTH-BLYP-q20
4 6 10
0.34000000 2 0.69029187 1.23803712
3
0.24511603 2 -1.58948215 12.87573398
-16.62250109
0.23151219 2 -10.91449266 9.54377070
-11.29234178
0.20860634 1 -14.24182139
#
Ga GTH-BLYP-q13 GTH-BLYP
2 1 10
0.49000000 0
3
0.39467346 3 12.48450375 -7.17987436 1.92607131
12.40193316 -4.97309473
3.94727157
0.58027448 2 1.59145844 0.32153951
-0.38045068
0.23867979 1 -16.11979876
#
Ga GTH-BLYP-q3
2 1
0.56000000 0
3
0.57532960 3 2.06609505 1.21904266 -0.87326380
-2.99414098 2.25475743
-1.78965823
0.67710486 2 0.14524752 0.72041368
-0.85240496
0.94154174 1 0.10030959
#
Ge GTH-BLYP-q4 GTH-BLYP
2 2
0.54000000 0
3
0.42737427 3 7.55651469 -0.07090242 -1.72596317
-2.71574467 4.45641774
-3.53717192
0.57489897 2 0.80056266 0.71307408
-0.84372063
0.78547258 1 0.21870790
#
As GTH-BLYP-q5 GTH-BLYP
2 3
0.52000000 0
3
0.45698284 3 5.57976394 0.11777254 -0.99243898
-1.76624582 2.56246643
-2.03389468
0.55494716 2 1.00097684 0.68325082
-0.80843328
0.68498074 1 0.34818137
#
Se GTH-BLYP-q6 GTH-BLYP
2 4
0.51000000 0
3
0.43367514 3 6.43369922 -0.22063995 -1.17545323
-1.62702987 3.03500718
-2.40896227
0.47248310 2 2.23970327 0.40191857
-0.47555647
0.60911821 1 0.49494679
#
Br GTH-BLYP-q7 GTH-BLYP
2 5
0.50000000 0
3
0.43612268 3 6.23128313 0.21889262 -1.12467641
-2.11187548 2.90390201
-2.30490077
0.45379296 2 2.46574310 0.49636818
-0.58731075
0.53315603 1 0.74724056
#
Kr GTH-BLYP-q8 GTH-BLYP
2 6
0.50000000 0
3
0.42362066 3 6.37382917 0.49858632 -1.41991709
-2.95316749 3.66621015
-2.90996409
0.43391338 2 2.63230352 0.64517712
-0.76338386
0.51315369 1 0.70954468
#
Rb GTH-BLYP-q9
3 6
0.49000000 2 5.75447985 -0.48374192
3
0.25518839 2 30.72215135 -12.19094908
15.73844759
0.33800292 1 4.39362252
0.58372659 1 0.18537105
#
Sr GTH-BLYP-q10 GTH-BLYP
4 6
0.48000000 2 6.75494554 -1.12140847
3
0.27574829 2 20.90591056 -7.66251431
9.89226343
0.27951874 2 11.83709620 -11.14034857
13.18143819
0.53145306 1 0.32212393
#
Y GTH-BLYP-q11 GTH-BLYP
4 6 1
0.47500000 2 12.12173196 -2.23590662
3
0.24768420 2 22.15257967 -7.66355161
9.89360259
0.29467778 2 5.85308697 -5.77308732
6.83080904
0.45213814 2 1.12663777 -1.27929123
1.45057990
#
Zr GTH-BLYP-q12 GTH-BLYP
4 6 2
0.47000000 2 7.68287419 -1.83482397
3
0.26098833 2 22.58608773 -8.39346102
10.83591158
0.28950143 2 8.50003567 -5.29014738
6.25938680
0.57680903 2 0.04082300 0.26426022
-0.29964293
#
Mo GTH-BLYP-q14 GTH-BLYP
3 6 5
0.43000000 2 28.10289595 -4.36588317
3
0.34238035 2 -0.06850864 2.98011244
-3.84730862
0.41442576 2 -0.15765657 -0.95307240
1.12769047
0.42539061 2 1.13742343 -2.64549690
2.99971152
#
Ru GTH-BLYP-q16 GTH-BLYP
3 6 7
0.43000000 2 26.85974124 -5.05749455
3
0.33894617 2 -0.50446833 3.70095133
-4.77790762
0.42823486 2 0.15024145 -1.32523126
1.56803477
0.43752832 2 1.52972881 -2.96335285
3.36012630
#
Rh GTH-BLYP-q17 GTH-BLYP
3 6 8
0.42000000 2 27.21859006 -5.26666561
3
0.33775970 2 -0.37805742 3.85156484
-4.97234883
0.40476998 2 -0.26519119 -0.79135076
0.93633885
0.43219447 2 1.68856873 -3.13689837
3.55690842
#
Pd GTH-BLYP-q18 GTH-BLYP
2 6 10
0.41000000 2 26.65379780 -4.86862194
3
0.33643267 2 -0.66218232 4.36901475
-5.64037379
0.41121734 2 -0.16335747 -0.94666822
1.12011294
0.44038158 2 1.64374463 -3.09751466
3.51225149
#
Ag GTH-BLYP-q11 GTH-BLYP
1 0 10
0.57000000 1 0.27329871
3
0.53113691 3 9.45447859 -4.73986410 0.59512748
7.08711317 -1.53661256
1.21964841
0.62572123 2 3.90619533 -1.71774975
2.03246891
0.40832785 2 -2.77610164 -0.36178338
0.41022380
#
Ag GTH-BLYP-q19
3 6 10
0.40000000 2 24.37631116 -4.16834876
3
0.31731325 2 0.69929536 4.25162666
-5.48882642
0.41393281 2 -0.30767006 -0.44941724
0.53175765
0.45569543 2 1.75618266 -3.09368795
3.50791241
#
In GTH-BLYP-q13 GTH-BLYP
2 1 10
0.53000000 1 3.57797710
3
0.47995615 3 11.20107941 -6.26219645 1.21444270
10.05975207 -3.13567758
2.48886692
0.56617182 2 4.78019859 -2.24059762
2.65111085
0.37728287 2 -4.24415179 -0.59846912
0.67860020
#
In GTH-BLYP-q3
2 1
0.61000000 1 3.20683546
3
0.72668632 3 0.70288050 1.01907230 -0.54239646
-2.19782459 1.40046163
-1.11158196
0.85226033 2 0.01176733 0.48673996
-0.57591849
1.06121328 1 0.15160282
#
Sb GTH-BLYP-q5 GTH-BLYP
2 3
0.59000000 1 7.71520811
3
0.56281517 3 1.46135468 1.28119333 -0.94856576
-3.19685579 2.44918625
-1.94398132
0.64746318 2 0.46086693 0.43857096
-0.51892416
0.85920174 1 0.31255771
#
Te GTH-BLYP-q6 GTH-BLYP
2 4
0.57500000 1 8.54112001
3
0.57657850 3 1.45132840 0.97095302 -0.49085149
-2.05186498 1.26737311
-1.00594622
0.60434855 2 0.70106128 0.40189978
-0.47553423
0.79625711 1 0.38178821
#
I GTH-BLYP-q7 GTH-BLYP
2 5
0.56000000 1 13.73638610
3
0.58939001 3 0.21393489 0.88456526 -0.02067022
-1.17558896 0.05337028
-0.04236135
0.54232717 2 0.28721066 0.46932671
-0.55531485
0.77040507 1 0.30709615
#
Xe GTH-BLYP-q8
2 6
0.56000000 1 8.59949070
3
0.49592925 3 2.81672987 1.44752782 -1.40786958
-4.15865041 3.63510361
-2.88527404
0.48311258 1 2.11273917
0.69721940 1 0.50983839
#
Cs GTH-BLYP-q9
3 6
0.54000000 2 33.07782844 -2.80842052
4
0.45607453 2 -3.56881717 2.63732767
-3.40477539
0.36820141 2 -5.01061387 0.77988492
-0.92277228
0.75684499 1 0.20052308
0.58463791 1 -1.70870691
#
Ba GTH-BLYP-q10 GTH-BLYP
4 6
0.54000000 2 24.53545105 -2.47807384
4
0.48569784 2 0.09387924 1.15171729
-1.48686063
0.39622579 2 0.84537359 -1.74106987
2.06006165
0.66014281 1 0.42755776
0.30049122 1 -19.65179380
#
Ba GTH-BLYP-q2
2
1.20000000 0
3
1.03638675 3 1.42164527 -0.44534139 -0.07451309
0.45373771 0.19239197
-0.15270639
1.25440147 2 0.73041014 -0.29211206
0.34563165
0.87881774 1 -0.85472852
#
Ce GTH-BLYP-q12 GTH-BLYP
4 6 1 1
0.52864798 2 19.13548995 -0.59690386
4
0.52094620 2 -0.55473220 1.70057992
-2.19543924
0.45984533 2 -0.92453341 1.99827739
-2.36439369
0.67639660 1 0.10451755
0.30436847 1 -17.54504586
#
Gd GTH-BLYP-q18 GTH-BLYP
4 6 1 7
0.52166157 2 18.16996137 -0.54313383
4
0.45763555 2 -2.89847533 3.94756205
-5.09628069
0.45903313 3 -3.22259659 2.93618073 -0.30453227
-3.98113568 0.72065489
-0.51217326
0.48380572 1 -0.84857548
0.27560057 1 -22.19038178
#
W GTH-BLYP-q14 GTH-BLYP
4 6 4
0.54000000 2 6.68380890 -0.31709158
3
0.39238521 3 -1.92936041 4.30955402 2.23540296
-1.92772713 -5.77178561
4.58121281
0.39242369 2 -5.22265341 6.11414396
-7.23435270
0.37281208 2 -6.46250589 7.70934709
-8.74157793
#
Au GTH-BLYP-q11 GTH-BLYP
1 0 10
0.59000000 1 10.81589381
3
0.52572747 2 6.71867015 -2.66620610
3.44205728
0.60526597 2 4.32132354 -4.09465015
4.84485539
0.43903160 2 -7.45153985 3.06802476
-3.47881309
#
Au GTH-BLYP-q19
3 6 10
0.49000000 2 9.10574107 -0.31170627
3
0.28881911 3 -5.84394846 25.76364500 -14.96878334
-57.60745060 38.64923240
-30.67687719
0.35793393 2 -6.87735522 7.88320706
-9.32753639
0.33407191 2 -8.71118504 9.49731666
-10.76894486
#
Pb GTH-BLYP-q4
2 2
0.61750000 1 5.33520808
3
0.62372070 3 0.77431309 2.33644883 -1.62011026
-5.65145200 4.18310671
-3.32023802
0.81430558 2 0.08023553 0.61572271
-0.72853293
0.95575855 1 0.39678153
#
Bi GTH-BLYP-q15
2 3 10
0.51000000 1 13.61415171
3
0.47534187 2 10.01031001 -4.17527106
5.39025176
0.54300464 2 5.84572146 -3.45677684
4.09011352
0.39904006 2 -5.95513083 0.85300728
-0.96721934
#
Bi GTH-BLYP-q5 GTH-BLYP
2 3
0.60500000 1 8.13212850
3
0.59003694 3 0.58526544 2.28713930 -1.46002100
-5.32740847 3.76975801
-2.99215266
0.77185023 2 0.16538598 0.48986468
-0.57961570
0.93145569 1 0.39528270
#
################################################################################
#
# BP functional
#
################################################################################
#
H GTH-BP-q1 GTH-BP
1
0.20000000 2 -4.18576872 0.72693955
0
#
He GTH-BP-q2 GTH-BP
2
0.20000000 2 -9.13007508 1.70547521
0
#
Li GTH-BP-q3 GTH-BP
3
0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183
0
#
Be GTH-BP-q4 GTH-BP
4
0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913
0
#
B GTH-BP-q3 GTH-BP
2 1
0.41689069 2 -5.92229378 0.92456157
2
0.37107711 1 6.29599634
0.35853552 0
#
C GTH-BP-q4 GTH-BP
2 2
0.33679692 2 -8.86848685 1.35447596
2
0.30241022 1 9.62271161
0.28961690 0
#
N GTH-BP-q5 GTH-BP
2 3
0.28309178 2 -12.45088915 1.87519554
2
0.25528977 1 13.63656889
0.24443710 0
#
O GTH-BP-q6 GTH-BP
2 4
0.24401839 2 -16.70590802 2.49292672
2
0.22086487 1 18.34759371
0.21290362 0
#
F GTH-BP-q7 GTH-BP
2 5
0.21448854 2 -21.61832219 3.20543202
2
0.19461036 1 23.75712327
0.18640875 0
#
Ne GTH-BP-q8 GTH-BP
2 6
0.19000000 2 -27.05603079 4.33563519
2
0.17609718 2 28.15075707 0.83365601
-1.07624528
0.19349680 1 -0.24066336
#
Na GTH-BP-q1
1
0.75473588 1 -2.13985326
2
0.72207334 2 2.08932802 -0.33891173
0.43753317
0.87531990 1 0.49722485
#
Na GTH-BP-q9 GTH-BP
3 6
0.18000000 2 -8.85742877 3.94154982
2
0.14021499 1 38.68824949
0.14800365 1 -7.53706805
#
Na GTH-BP-q9_old
3 6
0.21033221 2 1.69258850 0.50357981
2
0.13173054 1 40.12933608
0.14067337 1 -12.69190352
#
Mg GTH-BP-q10 GTH-BP
4 6
0.20344528 2 -19.14863290 2.82311627
2
0.14101308 1 40.61528144
0.10485644 1 -10.81236006
#
Al GTH-BP-q3 GTH-BP
2 1
0.45000000 1 -7.51792352
2
0.48626591 2 6.97775636 -1.91568248
2.47313545
0.56192765 1 1.85584177
#
Si GTH-BP-q4 GTH-BP
2 2
0.44000000 1 -6.31784112
2
0.43603553 2 8.90462481 -2.69406309
3.47802049
0.49841919 1 2.41937486
#
P GTH-BP-q5 GTH-BP
2 3
0.43000000 1 -5.89229627
2
0.39681575 2 10.93288778 -3.45803253
4.46430080
0.44912129 1 3.03004831
#
S GTH-BP-q6 GTH-BP
2 4
0.42000000 1 -6.03304243
2
0.36545997 2 13.05126503 -4.21706733
5.44421051
0.41024550 1 3.67822896
#
Cl GTH-BP-q7 GTH-BP
2 5
0.41000000 1 -6.39460178
2
0.34001772 2 15.11347341 -4.90811514
6.33634940
0.37914105 1 4.30633607
#
Ar GTH-BP-q8 GTH-BP
2 6
0.40000000 1 -7.10000000
2
0.31922565 2 17.15805529 -5.55332249
7.16930851
0.35391145 1 4.94347383
#
K GTH-BP-q9 GTH-BP
3 6
0.40000000 2 -3.20803677 -1.13958016
2
0.30531669 2 17.82113209 -5.62459155
7.26131647
0.31728644 2 7.27073764 -2.45836276
2.90877405
#
Ca GTH-BP-q10 GTH-BP
4 6
0.39000000 2 -5.15066460 -1.27635919
3
0.29180561 2 20.37501847 -6.39225402
8.25236446
0.30585091 2 8.08679088 -2.35194765
2.78286199
0.69084590 1 0.05057463
#
Sc GTH-BP-q11 GTH-BP
4 6 1
0.38500000 2 8.15113811 -0.54578786
3
0.36408582 2 2.63374349 3.01189542
-3.88834027
0.24337293 2 -2.59643301 7.97785436
-9.43952457
0.25316272 1 -8.16168667
#
Ti GTH-BP-q12 GTH-BP
4 6 2
0.38000000 2 8.75240544 -0.72051287
3
0.33725619 2 2.57793688 3.67192953
-4.74044064
0.24244686 2 -4.63571761 8.84700754
-10.46792049
0.24327738 1 -9.40815808
#
V GTH-BP-q13 GTH-BP
4 6 3
0.37500000 2 7.15179161 -0.34356487
3
0.32978741 2 1.96706044 4.72624160
-6.10155167
0.24617385 2 -5.58236403 8.79691014
-10.40864444
0.24115908 1 -9.44742960
#
Cr GTH-BP-q14 GTH-BP
3 6 5
0.37000000 2 5.65864275 -0.68098927
3
0.31450745 2 2.82535174 5.00194988
-6.45748952
0.24079099 2 -4.43722064 7.25268232
-8.58148945
0.22035720 1 -11.18549799
#
Mn GTH-BP-q15 GTH-BP
4 6 5
0.36500000 2 6.08697327 -0.45767880
3
0.29664936 2 1.82641604 6.37301365
-8.22752524
0.24691092 2 -6.51555304 7.91051030
-9.35984202
0.22235797 1 -11.61828411
#
Fe GTH-BP-q16 GTH-BP
4 6 6
0.36000000 2 6.76627078 -0.22960467
3
0.27801949 2 0.64092335 7.90310889
-10.20286971
0.25211093 2 -7.91342590 7.66613465
-9.07069285
0.22286543 1 -12.38774903
#
Co GTH-BP-q17 GTH-BP
4 6 7
0.35500000 2 3.11870813 0.60978675
3
0.27344715 2 0.60869990 9.05959793
-11.69589063
0.24486485 2 -8.73194160 9.19441838
-10.87898254
0.22321373 1 -11.65940289
#
Ni GTH-BP-q18 GTH-BP
4 6 8
0.35000000 2 1.98092026 0.67873534
3
0.26151729 2 0.64051423 9.97129765
-12.87288991
0.22299669 2 -11.03584887 12.32415881
-14.58214136
0.21531615 1 -12.60737765
#
Cu GTH-BP-q11 GTH-BP
1 0 10
0.53000000 0
3
0.42826021 3 9.92997278 -6.73378071 2.06123370
12.04587038 -5.32208253
4.22427205
0.56179993 2 2.52706517 -0.76026621
0.89955911
0.26481830 1 -12.79028986
#
Zn GTH-BP-q12 GTH-BP
2 0 10
0.51000000 0
3
0.39853504 3 11.71430184 -8.95271466 3.10389577
16.60639177 -8.01422441
6.36109342
0.54277993 2 2.59454952 -0.56410898
0.66746275
0.25119891 1 -14.42369639
#
Ga GTH-BP-q13 GTH-BP
2 1 10
0.49000000 0
3
0.39614555 3 12.22933993 -7.15254431 2.02087227
12.52084398 -5.21786976
4.14155572
0.57682875 2 1.65710194 0.27257669
-0.32251709
0.23837295 1 -16.19719645
#
Ge GTH-BP-q4 GTH-BP
2 2
0.54000000 0
3
0.42652691 3 7.46008807 -0.10148543 -1.79977798
-2.79632198 4.64700676
-3.68844727
0.57081829 2 0.83232240 0.67204801
-0.79517793
0.80229340 1 0.20140599
#
As GTH-BP-q5 GTH-BP
2 3
0.52000000 0
3
0.45615688 3 5.51837021 0.17312741 -1.14220882
-2.08130930 2.94917048
-2.34083150
0.55642685 2 0.96871581 0.69251828
-0.81939868
0.70085191 1 0.31310326
#
Se GTH-BP-q6 GTH-BP
2 4
0.51000000 0
3
0.43378134 3 6.42760223 -0.11666018 -1.25092543
-1.88402272 3.22987558
-2.56363426
0.47287696 2 2.19350862 0.46354749
-0.54847679
0.61779280 1 0.45787624
#
Br GTH-BP-q7 GTH-BP
2 5
0.50000000 0
3
0.43844329 3 6.02809057 0.36950836 -1.26583607
-2.53591576 3.26837467
-2.59419197
0.45265302 2 2.45444938 0.55326441
-0.65463128
0.57270080 1 0.53453193
#
Kr GTH-BP-q8 GTH-BP
2 6
0.50000000 0
3
0.42201160 3 6.43640090 0.55484448 -1.49019203
-3.14009866 3.84765927
-3.05398486
0.43381353 2 2.58759250 0.72129118
-0.85344324
0.54760510 1 0.52878835
#
Zr GTH-BP-q12 GTH-BP
4 6 2
0.47000000 2 7.71710396 -1.87349588
3
0.26012850 2 23.33316266 -8.48756302
10.95739674
0.28909449 2 8.57471103 -5.33803887
6.31605277
0.57923104 2 0.03180631 0.27415481
-0.31086233
#
Ru GTH-BP-q16 GTH-BP
3 6 7
0.43000000 2 14.95348689 -0.02426473
3
0.35723814 2 -1.36117090 5.92761103
-7.65251293
0.36153743 2 -4.67111662 4.55280704
-5.38695393
0.47093469 2 0.51873585 -2.29176040
2.59861204
#
Te GTH-BP-q6 GTH-BP
2 4
0.57500000 1 8.45045608
3
0.57841719 3 1.43632249 1.01620377 -0.52198665
-2.16092478 1.34776374
-1.06975431
0.60416533 2 0.67900355 0.42745229
-0.50576837
0.80633893 1 0.35636810
#
Cs GTH-BP-q1
1
1.20000000 0
3
1.15311277 3 0.93256439 0.00814108 -0.14921814
-0.25321342 0.38527959
-0.30580619
1.29745832 2 0.63229903 -0.43114835
0.51014161
1.01147944 1 -0.69777439
#
Cs GTH-BP-q9 GTH-BP
3 6
0.54000000 2 33.18925821 -2.80669630
4
0.44888547 2 -3.15382781 3.31288554
-4.27691685
0.36087547 2 -5.24766705 3.25354824
-3.84965020
0.76171895 1 0.18517971
0.33862935 1 -16.82118432
#
Au GTH-BP-q11
1 0 10
0.59000000 1 10.62376865
3
0.53803750 2 6.00785520 -2.34452337
3.02676666
0.60560054 2 4.37533897 -4.26458410
5.04592396
0.43922932 2 -7.29174553 2.89836819
-3.28644061
#
################################################################################
#
# HCTH120 functional
#
################################################################################
#
H GTH-HCTH120-q1 GTH-HCTH120
1
0.20000000 2 -4.17956174 0.72571934
0
#
C GTH-HCTH120-q4 GTH-HCTH120
2 2
0.33476327 2 -8.73799634 1.35592059
2
0.30224259 1 9.60562026
0.29150776 0
#
N GTH-HCTH120-q5 GTH-HCTH120
2 3
0.28289705 2 -12.19488993 1.83989918
2
0.25526540 1 13.60420273
0.24618482 0
#
O GTH-HCTH120-q6 GTH-HCTH120
2 4
0.24476117 2 -16.35853832 2.42680904
2
0.22092765 1 18.29885210
0.21259318 0
#
F GTH-HCTH120-q7 GTH-HCTH120
2 5
0.21555878 2 -21.21402136 3.11524496
2
0.19472662 1 23.68789289
0.18667491 0
#
P GTH-HCTH120-q5 GTH-HCTH120
2 3
0.43000000 1 -5.55967117
2
0.39982658 2 10.60103244 -3.26897992
4.22023493
0.45131904 1 2.95015425
#
Ar GTH-HCTH120-q8 GTH-HCTH120
2 6
0.40000000 1 -7.01660399
2
0.31726372 2 17.43470209 -5.68655497
7.34131090
0.35199759 1 4.99753699
#
################################################################################
#
# HCTH407 functional
#
################################################################################
#
H GTH-HCTH407-q1 GTH-HCTH407
1
0.20000000 2 -4.17855435 0.72595112
0
#
C GTH-HCTH407-q4 GTH-HCTH407
2 2
0.33895449 2 -8.64070432 1.35762517
2
0.30236220 1 9.59681173
0.29159277 0
#
N GTH-HCTH407-q5 GTH-HCTH407
2 3
0.28580927 2 -12.16723704 1.85814414
2
0.25533910 1 13.60665370
0.24645801 0
#
O GTH-HCTH407-q6 GTH-HCTH407
2 4
0.24634413 2 -16.39807931 2.45634724
2
0.22101140 1 18.29754812
0.21441275 0
#
################################################################################
#
# PADE functional
#
################################################################################
#
H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA
1
0.20000000 2 -4.18023680 0.72507482
0
#
He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA
2
0.20000000 2 -9.11202340 1.69836797
0
#
Li GTH-PADE-q1 GTH-LDA-q1
1
0.78755305 2 -1.89261247 0.28605968
2
0.66637518 1 1.85881111
1.07930561 1 -0.00589504
#
Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
3
0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998
0
#
Be GTH-PADE-q2 GTH-LDA-q2
2
0.73900865 2 -2.59295078 0.35483893
2
0.52879656 1 3.06166591
0.65815348 1 0.09246196
#
Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
4
0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943
0
#
B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
2 1
0.43392956 2 -5.57864173 0.80425145
2
0.37384326 1 6.23392822
0.36039317 0
#
C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.34883045 2 -8.51377110 1.22843203
2
0.30455321 1 9.52284179
0.23267730 0
#
N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.28917923 2 -12.23481988 1.76640728
2
0.25660487 1 13.55224272
0.27013369 0
#
O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.24762086 2 -16.58031797 2.39570092
2
0.22178614 1 18.26691718
0.25682890 0
#
F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.21852465 2 -21.30736112 3.07286942
2
0.19556721 1 23.58494211
0.17426832 0
#
Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.19000000 2 -27.69285182 4.00590585
2
0.17948804 2 28.50609828 0.41682800
-1.07624528
0.21491271 1 -0.00008991
#
Na GTH-PADE-q1 GTH-LDA-q1
1
0.88550938 1 -1.23886713
2
0.66110390 2 1.84727135 -0.22540903
0.58200362
0.85711928 1 0.47113258
#
Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.18000000 2 -8.85370596 3.96307828
2
0.14013284 1 38.78472127
0.14830373 1 -7.64734059
#
Na GTH-PADE-q9_old GTH-LDA-q9_old
3 6
0.24631780 2 -7.54559253 1.12599671
2
0.14125125 1 36.55698653
0.13966840 1 -10.39208332
#
Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.21094954 2 -19.41900751 2.87133099
2
0.14154696 1 40.31662629
0.10546902 1 -10.89111329
#
Mg GTH-PADE-q2 GTH-LDA-q2
2
0.65181169 1 -2.86429746
2
0.55647814 2 2.97095712 -0.51508390
1.32994091
0.67756881 1 1.04988101
#
Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
2 1
0.45000000 1 -8.49135116
2
0.46010427 2 5.08833953 -1.03784325
2.67969975
0.53674439 1 2.19343827
#
Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.44000000 1 -7.33610297
2
0.42273813 2 5.90692831 -1.26189397
3.25819622
0.48427842 1 2.72701346
#
P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.43000000 1 -6.65421981
2
0.38980284 2 6.84213556 -1.49369090
3.85669332
0.44079585 1 3.28260592
#
S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.42000000 1 -6.55449184
2
0.36175665 2 7.90530250 -1.73188130
4.47169830
0.40528502 1 3.86657900
#
Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.41000000 1 -6.86475431
2
0.33820832 2 9.06223968 -1.96193036
5.06568240
0.37613709 1 4.46587640
#
Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.40000000 1 -7.10000000
2
0.31738081 2 10.24948699 -2.16984522
5.60251627
0.35161921 1 4.97880101
#
K GTH-PADE-q1 GTH-LDA-q1
1
0.95000000 0
3
0.95536395 3 0.91461200 -0.11136800 -0.07324712
0.28755094 0.18912326
-0.30022386
1.08641063 2 0.31546177 -0.02881726
0.06819410
0.72060608 1 -1.52951361
#
K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.40000000 2 -4.98934751 -0.75604821
2
0.29482550 2 11.23870466 -2.73733893
7.06777871
0.32235865 2 5.25670239 -0.39677748
0.93894690
#
Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.39000000 2 -4.92814602 -1.23285409
3
0.28190948 2 12.35233956 -2.96571964
7.65745518
0.31034528 2 5.72242348 -0.39028860
0.92359141
0.90433011 1 0.01680633
#
Ca GTH-PADE-q2 GTH-LDA-q2
2
0.80000000 0
3
0.66973721 3 1.64501442 -0.59004546 0.07221571
1.52349082 -0.18646017
0.29599634
0.94647402 2 0.58547893 -0.05338365
0.12632878
0.52654998 1 -3.03232095
#
Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.38500000 2 7.42503638 -0.48985155
3
0.35970653 2 6.11958455 0.99282105
-2.56345293
0.24323416 2 6.37661838 2.54239924
-6.01641469
0.25294463 1 -8.02089177
#
Sc GTH-PADE-q3 GTH-LDA-q3
2 0 1
0.75000000 0
3
0.59707941 3 1.83576833 -0.67169514 0.34607449
1.73430939 -0.89356049
1.41848330
0.84799438 2 0.78412669 -0.10426371
0.24673297
0.45465318 1 -3.85924078
#
Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.38000000 2 7.54878947 -0.58837666
3
0.33423466 2 6.92573970 1.21689330
-3.14200499
0.24241582 2 5.07908650 2.65559321
-6.28428053
0.24294750 1 -9.12589591
#
Ti GTH-PADE-q4 GTH-LDA-q4
2 0 2
0.72000000 0
3
0.52841076 3 1.86661330 -0.55779994 0.89250253
1.44023325 -2.30443161
3.65817177
0.79114554 2 0.96791577 -0.11016023
0.26068669
0.40871178 1 -4.82645635
#
V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 3
0.37500000 2 4.94129058 -0.09644336
3
0.32665112 2 7.65939048 1.50745391
-3.89222925
0.24640748 2 4.25623049 2.51062024
-5.94121187
0.24079150 1 -8.82851757
#
V GTH-PADE-q5 GTH-LDA-q5
2 0 3
0.69000000 0
3
0.51470421 3 2.20866978 -0.73461318 0.75055919
1.89676307 -1.93793550
3.07637723
0.74350381 2 1.11575121 -0.12113126
0.28664887
0.37488959 1 -5.84163317
#
Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
3 6 5
0.37000000 2 5.11336166 -0.64681932
3
0.30601140 2 8.61783515 1.60252229
-4.13769475
0.24108964 2 3.16158758 2.12679104
-5.03290619
0.21957702 1 -11.15786828
#
Cr GTH-PADE-q6 GTH-LDA-q6
1 0 5
0.66000000 0
3
0.49857767 3 2.40075556 -0.80261251 0.72025801
2.07233658 -1.85969818
2.95217934
0.71976824 2 1.14555658 -0.11757619
0.27823604
0.35434060 1 -6.61587832
#
Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 5
0.36500000 2 6.74868332 -0.57656900
3
0.28075266 2 9.37953150 2.15929667
-5.57528002
0.25453567 2 0.37117568 1.78710271
-4.22905690
0.22142210 1 -12.11538453
#
Mn GTH-PADE-q7 GTH-LDA-q7
2 0 5
0.64000000 0
3
0.48124608 3 2.79903057 -0.96286281 0.62594958
2.48610107 -1.61619487
2.56562982
0.66930432 2 1.36877564 -0.13385695
0.31676337
0.32776314 1 -7.99541784
#
Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 6
0.36000000 2 5.39250667 -0.03006638
3
0.26926810 2 10.19372276 2.64717717
-6.83498206
0.24768563 2 0.14561261 2.21217195
-5.23495429
0.22302105 1 -12.02694100
#
Fe GTH-PADE-q8 GTH-LDA-q8
2 0 6
0.61000000 0
3
0.45448200 3 3.01664046 -1.00040646 0.79478164
2.58303836 -2.05211737
3.25763534
0.63890282 2 1.49964199 -0.13812935
0.32687369
0.30873177 1 -9.14535371
#
Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 7
0.35500000 2 3.41839094 0.48207820
3
0.25914047 2 11.19522589 3.03867482
-7.84582466
0.25142451 2 -0.55146375 1.96043558
-4.63923731
0.22166454 1 -12.07535366
#
Co GTH-PADE-q9 GTH-LDA-q9
2 0 7
0.58000000 0
3
0.44045735 3 3.33497825 -1.11276628 0.75413362
2.87315017 -1.94716465
3.09102805
0.61004847 2 1.63400481 -0.15047260
0.35608316
0.29166058 1 -10.35880017
#
Ni GTH-PADE-q10 GTH-LDA-q10
2 0 8
0.56000000 0
3
0.42539870 3 3.61965071 -1.19635099 0.74622158
3.08896496 -1.92673583
3.05859831
0.58408076 2 1.74222007 -0.16325873
0.38634067
0.27811348 1 -11.60842823
#
Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
4 6 8
0.35000000 2 3.61031072 0.44963832
3
0.24510489 2 12.16113071 3.51625420
-9.07892931
0.23474136 2 -0.82062357 2.54774737
-6.02907069
0.21494950 1 -13.39506212
#
Cu GTH-PADE-q1 GTH-LDA-q1
1
0.58000000 0
3
0.84328288 3 0.97578662 0.31838619 -0.03250652
-0.82206962 0.08393147
-0.13323707
1.08954266 2 0.02457986 0.10522210
-0.24900093
1.29160225 1 -0.06529209
#
Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.53000000 0
3
0.42373431 3 3.88805001 -1.26901549 0.55872509
3.27658391 -1.44262198
2.29009139
0.57217697 2 1.75127242 -0.15844220
0.37494269
0.26614275 1 -12.67695749
#
Cu GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.34500000 2 0.38158866 1.38680111
3
0.25131927 2 0.03400360 11.19862293
-14.45736004
0.22038147 2 -14.27160096 16.04403507
-18.98355830
0.21773897 1 -12.50830997
#
Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.51000000 0
3
0.40086620 3 4.27870973 -1.40486350 0.69522313
3.62734196 -1.79505840
2.84956686
0.53961806 2 2.02388400 -0.18244417
0.43174171
0.25215059 1 -14.33836841
#
Zn GTH-PADE-q2 GTH-LDA-q2
2
0.57000000 0
3
0.64071219 3 2.08855724 0.08453570 -0.22965773
-0.21827024 0.59297371
-0.94131659
0.96760483 2 0.16354600 0.09596150
-0.22708635
1.33035200 1 0.01048578
#
Zn GTH-PADE-q20 GTH-LDA-q20
4 6 10
0.34000000 2 -0.62164886 1.27422289
3
0.23892824 2 0.30844368 12.35877752
-15.95511318
0.23960139 2 -9.43744220 8.39596370
-9.93423822
0.20656246 1 -14.03217427
#
Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.49000000 0
3
0.39530156 3 12.45703651 -7.08541671 1.84712738
12.15158654 -4.76926238
3.78548466
0.58085441 2 1.57898606 0.32869270
-0.38891444
0.23908100 1 -16.13575103
#
Ga GTH-PADE-q3 GTH-LDA-q3
2 1
0.56000000 0
3
0.61079074 3 2.36932516 0.09644314 -0.13462450
-0.24901512 0.34759896
-0.55179624
0.70459583 2 0.74630529 0.21683799
-0.51313234
0.98257967 1 0.07543656
#
Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.54000000 0
3
0.49374254 3 3.82689099 -0.42611775 -0.32795553
1.10023129 0.84677753
-1.34421765
0.60106438 2 1.36251781 0.26511216
-0.62736987
0.78836851 1 0.19120485
#
As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.52000000 0
3
0.45640025 3 4.56076106 -0.65545935 -0.33517391
1.69238876 0.86541531
-1.37380421
0.55056168 2 1.81224664 0.27329186
-0.64672658
0.68528272 1 0.31237276
#
Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.51000000 0
3
0.43253108 3 5.14513084 -0.79473967 -0.33405137
2.05200900 0.86251693
-1.36920317
0.47247252 2 2.85880607 0.24960384
-0.59067050
0.61342013 1 0.43482888
#
Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.50000000 0
3
0.42820734 3 5.39883713 -0.70499608 -0.32301656
1.82029205 0.83402517
-1.32397392
0.45532308 2 3.10882269 0.26715405
-0.63220188
0.55784727 1 0.55590294
#
Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.50000000 0
3
0.41075893 3 5.91119429 -0.76196004 -0.35573234
1.96737236 0.91849694
-1.45806869
0.43025641 2 3.52435692 0.29208431
-0.69119763
0.51712005 1 0.62922850
#
Rb GTH-PADE-q1 GTH-LDA-q1
1
1.09620685 2 0.84733274 -0.74812032
3
0.95569909 3 0.88746022 -0.34976454 -0.00164684
0.90308815 0.00425212
-0.00675003
1.15668058 2 0.46173448 -0.14203355
0.33611273
0.66432256 1 -1.36293829
#
Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.49000000 2 4.50415106 -0.74101810
3
0.28230077 2 9.53632920 -3.67415744
9.48663373
0.30188614 2 2.20959243 -2.31371511
5.47524928
0.51489528 1 0.44937574
#
Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.48000000 2 5.57145509 -1.07996304
3
0.27544056 2 9.99513531 -3.61608019
9.33667892
0.30224313 2 3.16912572 -1.71111259
4.04923144
0.50204544 1 0.43872821
#
Sr GTH-PADE-q2 GTH-LDA-q2
2
1.01000000 2 0.68474888 -0.06212465
3
0.83756431 3 1.20039504 -0.35889978 -0.07706135
0.92667525 0.19897155
-0.31585755
1.17417825 2 0.43998339 -0.00771915
0.01826685
0.74317548 1 -1.38699026
#
Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.47500000 2 6.89262113 -1.44841137
3
0.25929613 2 11.06849407 -4.05874563
10.47963616
0.28851147 2 3.01907548 -1.80967899
4.28248210
0.50364209 2 0.33991901 -0.00795600
0.01804251
#
Y GTH-PADE-q3 GTH-LDA-q3
2 0 1
0.90000000 1 -0.34389132
3
0.78245699 3 1.52065466 -0.57489340 -0.04611453
1.48436836 0.11906721
-0.18901334
0.94986375 2 0.78095000 -0.15582064
0.36873894
0.65385060 2 -1.25692979 0.03323415
-0.07536797
#
Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.47000000 2 6.34261837 -1.73217100
3
0.26250960 2 11.10177456 -3.71411720
9.58980939
0.28881376 2 3.44681955 -1.78708731
4.22902044
0.58825239 2 0.33463695 0.08621617
-0.19551990
#
Zr GTH-PADE-q4 GTH-LDA-q4
2 0 2
0.75000000 1 -0.78261098
3
0.64999821 3 1.73987747 -0.92494916 0.29407499
2.38820846 -0.75929835
1.20534876
0.87440769 2 1.01829381 -0.22321509
0.52822332
0.63066761 2 -1.17391057 -0.09356197
0.21217861
#
Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
3 6 4
0.46000000 2 13.50539360 0.75243372
3
0.39370802 2 3.22202457 1.78131738
-4.59934171
0.40362557 2 -0.82203677 0.94968536
-2.24736575
0.51364405 2 -1.48984771 -0.36326930
0.82381733
#
Nb GTH-PADE-q5 GTH-LDA-q5
1 0 4
0.72400000 1 4.02105754
3
0.69970828 2 1.53265135 -0.55316427
1.42826399
0.84667164 2 0.60967518 -0.25218878
0.59678759
0.51607226 2 -2.69682993 0.74741000
-1.69496657
#
Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
3 6 5
0.43000000 2 16.23745228 1.49653613
3
0.37625527 2 3.36242551 2.04852792
-5.28927635
0.36173435 2 -0.37957075 1.71892268
-4.06771350
0.52582812 2 -1.54321130 -0.47376044
1.07438769
#
Mo GTH-PADE-q6 GTH-LDA-q6
1 0 5
0.69900000 1 7.99586821
3
0.67812595 2 1.28960728 -0.38656751
0.99811301
0.80077140 2 0.30141226 -0.31338933
0.74161451
0.45338393 2 -2.80970771 3.00775463
-6.82094635
#
Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
3 6 6
0.43000001 2 14.91001129 1.04638147
3
0.36972111 2 3.91740844 2.04044213
-5.26839892
0.35777235 2 -0.27000007 1.57949660
-3.73777116
0.51048733 2 -1.58670910 -0.49930056
1.13230724
#
Tc GTH-PADE-q7 GTH-LDA-q7
1 0 6
0.67300000 1 13.31538067
3
0.67761188 2 0.81921767 -0.13495786
0.34845968
0.78427538 2 0.02867266 -0.27820911
0.65836292
0.51988975 2 -5.98422427 -0.31829379
0.72182246
#
Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
3 6 7
0.43000000 2 13.58257130 0.59622675
3
0.36408374 2 4.48063220 2.04055059
-5.26867898
0.36405317 2 -0.32037214 1.29296495
-3.05971353
0.49585036 2 -1.59787017 -0.51393501
1.16549505
#
Ru GTH-PADE-q8 GTH-LDA-q8
1 0 7
0.64721429 1 8.68772333
3
0.62565612 2 1.63786602 -0.51484914
1.32933477
0.74642487 2 0.63901157 -0.27483407
0.65037612
0.44035802 2 -4.88336495 1.35098513
-3.06374629
#
Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
3 6 8
0.42000000 2 15.22501231 0.41591145
3
0.35005185 2 4.71529244 2.24847003
-5.80552464
0.35025339 2 -0.50469386 1.42536937
-3.37303956
0.49694980 2 -1.68559431 -0.61192127
1.38770701
#
Rh GTH-PADE-q9 GTH-LDA-q9
1 0 8
0.62142857 1 5.39796233
3
0.59807881 2 2.24211131 -0.83330981
2.15159669
0.70958567 2 1.15527830 -0.29785195
0.70484635
0.36920687 2 -1.05305819 4.81701344
-10.92395969
#
Pd GTH-PADE-q10 GTH-LDA-q10
0 0 10
0.59600000 1 5.20966476
3
0.58220422 2 2.41107608 -0.89811395
2.31892024
0.68878713 2 1.22725330 -0.32032214
0.75802053
0.44283523 2 -4.37713124 -0.18223540
0.41327105
#
Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
2 6 10
0.41000000 2 15.72025922 0.14076508
3
0.34215063 2 5.17768606 2.26678707
-5.85281906
0.34311064 2 -0.37256076 1.37706395
-3.25872809
0.49491624 2 -1.60827298 -0.63789470
1.44660922
#
Ag GTH-PADE-q1 GTH-LDA-q1
1
0.65000000 1 -2.37606096
3
1.01270456 3 0.89793134 0.28982424 0.00726736
-0.74832297 -0.01876424
0.02978730
1.23584202 2 0.13008068 0.11726324
-0.27749548
1.01615913 1 -0.03884235
#
Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.57000000 1 1.01705324
3
0.49890039 3 2.99028401 -1.51526425 0.53817162
3.91239548 -1.38955314
2.20584723
0.63000853 2 1.81396786 -0.55123072
1.30444997
0.38765955 2 -3.42007573 0.44975502
-1.01994852
#
Ag GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.40000000 2 26.10213544 -5.21734352
3
0.30814467 2 1.55692822 3.68811443
-4.76133525
0.42100419 2 0.24550848 -0.89060050
1.05377272
0.44722234 2 1.87011922 -3.09368795
3.50791241
#
Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.55000000 1 2.38271306
3
0.49150479 3 3.20793247 -1.60378823 0.38651363
4.14096341 -0.99797390
1.58423446
0.59856481 2 1.94014994 -0.64058146
1.51589242
0.37787436 2 -4.19007193 0.33960669
-0.77015558
#
Cd GTH-PADE-q2 GTH-LDA-q2
2
0.62500000 1 -1.79683799
3
0.82846467 3 1.48529241 0.16450606 -0.09953846
-0.42475283 0.25700719
-0.40798627
0.97287254 2 0.46920843 0.18936149
-0.44811107
1.24094900 1 0.06541164
#
In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.53000000 1 2.39540385
3
0.47408054 3 3.55441064 -1.84126870 0.38183068
4.75413535 -0.98588258
1.56504008
0.55981945 2 2.22366425 -0.86006177
2.03527762
0.36048751 2 -4.56641372 0.34120718
-0.77378515
#
In GTH-PADE-q3 GTH-LDA-q3
2 1
0.61000000 1 2.86577676
3
0.77060197 3 1.25619360 0.15385620 -0.06790534
-0.39725499 0.17533083
-0.27832906
0.85813160 2 0.49445864 0.16091263
-0.38078878
1.08869090 1 0.12920778
#
Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.60500000 1 4.61091234
3
0.66354369 3 1.64879146 0.05498623 -0.14066273
-0.14197384 0.36318961
-0.57654563
0.74586492 2 0.76935544 0.18807652
-0.44507028
0.94445897 1 0.22511508
#
Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.59000000 1 6.68022783
3
0.59768356 3 1.95147672 -0.01453812 -0.19191821
0.03753727 0.49553069
-0.78663058
0.67212205 2 0.97031285 0.19722998
-0.46673132
0.85655729 1 0.30010262
#
Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.57500000 1 9.38708481
3
0.55645602 3 2.04689031 0.01136047 -0.21497109
-0.02933260 0.55505297
-0.88111927
0.61526187 2 1.03347754 0.20333245
-0.48117240
0.80510072 1 0.31741073
#
I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.56000000 1 14.66182521
3
0.55283008 3 1.33805374 0.32333643 -0.11404312
-0.83485108 0.29445806
-0.46743768
0.56225147 2 0.67449617 0.24415947
-0.57778676
0.79432495 1 0.22434543
#
Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.56000000 1 12.73427972
3
0.50737118 3 2.23645069 0.15629453 -0.27630331
-0.40355073 0.71341207
-1.13250655
0.54102371 2 1.13004299 0.31810091
-0.75276413
0.72982111 1 0.28013078
#
Cs GTH-PADE-q1 GTH-LDA-q1
1
1.20000000 0
3
1.22473727 3 0.61152657 -0.09288578 -0.07173455
0.23983005 0.18521782
-0.29402418
1.28047759 2 0.24489277 -0.09604275
0.22727863
1.10752212 1 -0.54216260
#
Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.54000000 2 35.23443810 -3.31807009
4
0.45682103 2 -0.28237849 1.07705949
-2.78095565
0.36246700 2 -2.69673321 0.96809883
-2.29093996
0.76146205 1 0.18375440
0.33350703 1 -17.94825944
#
Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.54000000 2 24.47865325 -2.50084994
4
0.51477613 2 1.04672903 0.37847454
-0.97721707
0.37519011 2 -0.20243912 -0.28749217
0.68033065
0.66540319 1 0.37841850
0.30492043 1 -18.79520777
#
Ba GTH-PADE-q2 GTH-LDA-q2
2
1.20000000 0
3
1.01618684 3 0.92259259 -0.29570030 -0.08135711
0.76349489 0.21006316
-0.33346493
1.24987991 2 0.44716820 -0.06384326
0.15108073
0.93715823 1 -0.71893382
#
La GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.53500000 2 19.90930823 -1.47483023
4
0.55177542 2 1.29327192 0.43447877
-1.12181937
0.47630806 3 1.17252682 0.35023609 0.00887640
-0.82880986 -0.02100539
0.02985728
0.62667220 1 0.32837704
0.29931017 1 -18.26943896
#
Ce GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 1 1
0.53500000 2 18.26801534 -0.63048034
4
0.52642558 2 -0.68453554 1.78656499
-2.30644548
0.49085089 2 -1.02722427 1.53667473
-1.81821806
0.69222809 1 0.06340682
0.30390134 1 -17.54564801
#
Pr GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 0 3
0.53208333 2 18.42473909 -0.65766893
4
0.52684996 2 1.01262106 0.66537143
-1.71798165
0.45889736 2 1.11706004 0.78265878
-1.85210872
0.74760989 1 0.01757109
0.30077296 1 -17.89711891
#
Nd GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
4 6 0 4
0.52916670 2 17.81503043 -0.59479767
4
0.50299986 2 1.52910988 0.83413680
-2.15373194
0.46701290 2 0.72155346 0.69619548
-1.64749920
0.32528958 1 -0.54324017
0.29474281 1 -18.52022760
#
Pm GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 0 5
0.52625000 2 18.25172292 -0.49210744
4
0.48987856 2 1.30897757 0.97124774
-2.50775088
0.47226016 2 0.16051238 0.66146221
-1.56530527
0.47370914 1 -0.42995241
0.29152653 1 -19.30505668
#
Sm GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 0 6
0.52333337 2 17.20679172 -0.53280292
4
0.47967676 2 1.72363519 1.02996853
-2.65936731
0.49059775 2 -0.08240311 0.46948681
-1.11100858
0.47084026 1 -0.41063034
0.28404049 1 -19.98429201
#
Eu GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 0 7
0.52041668 2 17.37351625 -0.64846778
4
0.46904261 2 1.76363790 1.12972280
-2.91693172
0.44590722 2 0.51804594 0.90228057
-2.13518554
0.49003840 1 -0.42611996
0.27840129 1 -20.94652763
#
Gd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
4 6 0 8
0.51750004 2 17.51255640 -0.71953420
4
0.46201372 2 1.55185591 1.18850339
-3.06870256
0.45695327 2 -0.05834713 0.71741382
-1.69771095
0.48236813 1 -0.56260077
0.27338980 1 -21.92349011
#
Tb GTH-PADE-q19 GTH-LDA-q19 GTH-PADE GTH-LDA
4 6 0 9
0.51458335 2 17.60361623 -0.82808004
4
0.44869439 2 1.71848088 1.33046245
-3.43523929
0.42422013 2 0.56239978 1.17553634
-2.78182671
0.48280866 1 -0.62580219
0.26825995 1 -22.91169709
#
Dy GTH-PADE-q20 GTH-LDA-q20 GTH-PADE GTH-LDA
4 6 0 10
0.51166666 2 16.99433138 -0.95529792
4
0.44059045 2 1.94031950 1.37870375
-3.55979777
0.43464206 2 0.01431536 0.86469335
-2.04623793
0.46722880 1 -0.66892417
0.26167045 1 -23.92235817
#
Ho GTH-PADE-q21 GTH-LDA-q21 GTH-PADE GTH-LDA
4 6 0 11
0.50875002 2 16.78157003 -1.17351448
4
0.43221176 2 2.05279689 1.42314101
-3.67453429
0.42013792 2 0.25329464 0.99529117
-2.35528878
0.44713057 1 -0.74286267
0.25499226 1 -25.19721081
#
Er GTH-PADE-q22 GTH-LDA-q22 GTH-PADE GTH-LDA
4 6 0 12
0.50583333 2 17.10529281 -1.43095318
4
0.41994801 2 2.14450257 1.54307528
-3.98420323
0.41445530 2 0.05408736 0.96959342
-2.29447680
0.41838497 1 -0.99900632
0.24912591 1 -26.69680936
#
Tm GTH-PADE-q23 GTH-LDA-q23 GTH-PADE GTH-LDA
4 6 0 13
0.50291669 2 17.24729254 -1.62769708
4
0.41337286 2 1.94719583 1.59627195
-4.12155644
0.40992301 2 -0.09449281 0.93984837
-2.22408718
0.39287009 1 -1.35330770
0.24391696 1 -28.10415875
#
Yb GTH-PADE-q24 GTH-LDA-q24 GTH-PADE GTH-LDA
4 6 0 14
0.50000000 2 17.35714421 -1.77391642
4
0.40230918 2 2.12077095 1.86019003
-4.80298999
0.41435774 2 -0.92321216 0.70931244
-1.67853959
0.44402468 1 -0.88996733
0.23829829 1 -29.93285367
#
Lu GTH-PADE-q25 GTH-LDA-q25 GTH-PADE GTH-LDA
4 6 1 14
0.49700000 2 17.03705292 -1.66161023
4
0.39120615 2 2.18467779 2.10393860
-5.43234610
0.39389567 2 -0.71981878 1.15101512
-2.72379890
0.43651827 1 -1.17324513
0.23262926 1 -31.85226177
#
Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.56000000 2 5.13480056 0.52919062
3
0.42281035 3 2.56444209 2.32910852 0.27075363
-6.01373234 -0.69908286
1.10975964
0.47268130 2 -1.02527490 0.79129612
-1.87254839
0.42638752 2 1.45936326 2.32948018
-5.28276448
#
Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 3
0.55000000 2 4.54623627 0.77942234
3
0.42185350 3 2.70813558 2.24282880 0.23120613
-5.79095906 -0.59697167
0.94766314
0.46134516 2 -0.72485277 0.93609767
-2.21521141
0.41099434 2 1.34849472 2.37542018
-5.38694662
#
Ta GTH-PADE-q5 GTH-LDA-q5
2 0 3
0.74400000 1 3.62311645
3
0.58180113 2 2.00533833 -1.17236605
3.02703613
0.77064628 2 0.51856664 -0.50091380
1.18537841
0.53436996 2 -2.20220040 0.73493457
-1.66667495
#
W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
4 6 4
0.54000000 2 4.80025094 0.90154434
3
0.41856963 3 2.69220433 2.33255747 0.29723855
-6.02263750 -0.76746663
1.21831550
0.44955492 2 -0.70208426 1.03602407
-2.45168043
0.39960167 2 1.17743638 2.44891670
-5.55362106
#
W GTH-PADE-q6 GTH-LDA-q6
2 0 4
0.71900000 1 4.05844991
3
0.58246289 2 2.16116556 -1.06177835
2.74149991
0.74230741 2 0.60097339 -0.54932611
1.29994284
0.53495887 2 -2.51706347 0.34797654
-0.78913661
#
Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 5
0.53000000 2 5.59266028 0.94395680
3
0.40325199 3 2.76072043 2.47732079 0.21194880
-6.39641476 -0.54724946
0.86873158
0.44095069 2 -0.90054631 1.06118049
-2.51121137
0.39039544 2 0.87525142 2.50135628
-5.67254285
#
Re GTH-PADE-q7 GTH-LDA-q7
2 0 5
0.69300000 1 8.18081618
3
0.50981621 2 2.26937936 -1.36659354
3.52852934
0.74583906 2 0.49669329 -0.39123421
0.92582911
0.50095420 2 -3.68962967 0.83544051
-1.89460099
#
Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 6
0.52000000 2 5.61307299 0.92195476
3
0.41057830 3 2.78575826 2.59185074 0.54822025
-6.69212983 -1.41549860
2.24703437
0.42239546 2 -0.59000550 1.27547446
-3.01832347
0.38025200 2 0.88013282 2.52796761
-5.73289168
#
Os GTH-PADE-q8 GTH-LDA-q8
2 0 6
0.66700000 1 9.44045936
3
0.51030708 2 2.40236688 -1.17998407
3.04670577
0.71755329 2 0.49952321 -0.44509384
1.05328427
0.48758605 2 -4.14203471 0.73468110
-1.66610013
#
Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 7
0.51000000 2 4.90450946 1.31378645
3
0.40446887 3 3.24327835 2.83328456 0.72142882
-7.31550927 -1.86272120
2.95697824
0.41142571 2 -0.38057445 1.48088044
-3.50440273
0.37642813 2 0.75431547 2.59088743
-5.87558042
#
Ir GTH-PADE-q9 GTH-LDA-q9
2 0 7
0.64100000 1 10.72001591
3
0.50996044 2 2.44599887 -1.08871009
2.81103736
0.68497052 2 0.46179182 -0.55134721
1.30472563
0.47174528 2 -4.54548411 0.72115617
-1.63542847
#
Pt GTH-PADE-q10 GTH-LDA-q10
1 0 9
0.61600000 1 11.02741707
3
0.52013211 2 2.44743006 -1.02260695
2.64035978
0.65897566 2 0.40845297 -0.69628711
1.64771604
0.45124318 2 -4.55229454 0.92706936
-2.10239568
#
Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
3 6 9
0.50000000 2 5.44583159 1.15638204
3
0.40994150 3 2.99436565 2.88489700 1.03520925
-7.44877202 -2.67289879
4.24309529
0.39865199 2 -0.22518140 1.59606293
-3.77697426
0.36796397 2 0.63206655 2.53790667
-5.75543134
#
Au GTH-PADE-q1 GTH-LDA-q1
1
0.65000000 2 -1.96371223 -1.69812291
2
0.91930757 3 1.53959915 0.18155717 -0.19323771
-0.46877861 0.49893761
-0.79203890
1.14035080 3 0.47122943 0.21024829 -0.06235978
-0.49753827 0.14757016
-0.20975780
#
Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.59000000 1 11.60442790
3
0.52117975 2 2.53861359 -1.04613664
2.70111320
0.63061306 2 0.39485270 -0.86959213
2.05783056
0.44070643 2 -4.71906966 0.72777081
-1.65042907
#
Au GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.49000000 2 9.07322639 -0.34013367
3
0.28803780 3 -5.90182040 26.42537412 -15.50837777
-59.33938963 40.04245923
-31.78271670
0.35586747 2 -7.08858659 8.19796427
-9.69996213
0.33386175 2 -8.82572349 9.56535285
-10.84609065
#
Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.57000000 1 2.13457183
3
0.52180188 2 3.29392021 -1.80519780
4.66100069
0.62164790 2 2.10096040 -0.71415047
1.68998846
0.40189401 2 -1.66988578 1.09060737
-2.47326503
#
Hg GTH-PADE-q2 GTH-LDA-q2
2
0.64000000 1 -3.29632880
3
0.81210780 3 1.76504143 0.18053035 -0.19516558
-0.46612737 0.50391537
-0.79994085
1.05371378 2 0.47405588 0.22473320
-0.53181582
1.10000000 1 0.12063831
#
Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.55000000 1 7.30188582
3
0.50242266 2 3.32656022 -1.68141322
4.34139027
0.57201594 2 1.27280729 -1.26443781
2.99220598
0.39318504 2 -3.20065227 1.32653373
-3.00829573
#
Tl GTH-PADE-q3 GTH-LDA-q3
2 1
0.63000000 1 -1.23584552
3
0.75400547 3 1.87576571 0.11761462 -0.19062668
-0.30367964 0.49219597
-0.78133689
0.90374170 2 0.75966830 0.24793467
-0.58672051
1.06351212 1 0.24761396
#
Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.61750000 1 0.75314257
3
0.70525860 3 1.97992741 0.06388872 -0.19665860
-0.16495996 0.50777033
-0.80606040
0.84664106 2 0.86442030 0.22860106
-0.54096885
0.97193857 1 0.37496708
#
Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.60500000 1 6.67943714
3
0.67885795 3 1.37763378 0.19895396 -0.11491910
-0.51369691 0.29671983
-0.47102813
0.79867267 2 0.65557809 0.17026993
-0.40293219
0.93468255 1 0.37847579
#
Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.59250000 1 10.41173070
3
0.64794961 3 1.14420296 0.28499406 -0.08280174
-0.73585149 0.21379318
-0.33938616
0.74894708 2 0.59456184 0.14942108
-0.35359482
0.88046840 1 0.43323228
#
At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.58000000 1 13.52041116
3
0.62782694 3 0.94555652 0.37409257 -0.04645981
-0.96590285 0.11995872
-0.19042856
0.70982320 2 0.52707805 0.13472635
-0.31882073
0.83836499 1 0.46894787
#
Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.57000000 1 14.62918461
3
0.61518195 3 0.98183224 0.40238854 -0.02938821
-1.03896274 0.07588004
-0.12045584
0.67669721 2 0.61227859 0.14541822
-0.34412231
0.78833715 1 0.55774596
#
Ac GTH-PADE-q11 GTH-LDA-q11
4 6 1
0.49000000 2 50.96215957 -5.77145929
4
0.42324630 3 -0.39699541 0.61809208 0.05360232
-0.71076927 -0.13840059
0.10985206
0.40537372 3 6.14236235 -11.89294724 5.55391687
23.31834951 -13.14296611
9.34077583
0.78496695 2 0.23832322 0.60098946
-0.68145799
0.33009159 1 -15.90234948
#
Ac GTH-PADE-q29 GTH-LDA-q29
6 12 11
0.24500000 2 168.81599390 -8.22316581
4
0.18210253 3 -5.02641077 37.09621463 -22.41074503
-84.34208668 57.86429485
-45.92836019
0.18706012 3 -7.58310543 7.23264201 -4.95493973
-16.80699642 11.72552751
-8.33339469
0.30674176 2 1.29796313 -1.76001284
1.99566698
0.23547253 1 0.12648685
#
Th GTH-PADE-q12 GTH-LDA-q12
4 6 2
0.49000000 2 49.87527847 -5.00489107
4
0.44143389 3 -1.67756369 1.34777168 -0.00498825
-1.74807915 0.01287961
-0.01022287
0.39280926 3 5.49333669 -8.35575070 3.50622138
15.72398142 -8.29723416
5.89688840
0.77182095 2 0.19225660 0.60836949
-0.68982616
0.32933743 1 -16.27257311
#
Th GTH-PADE-q30 GTH-LDA-q30
6 12 12
0.24500000 2 166.87172630 -9.94708736
4
0.18041822 3 -4.92036916 38.60944966 -23.49473392
-88.05877276 60.66314214
-48.14987635
0.18030408 3 -8.89717062 9.90396275 -6.22549124
-22.08302023 14.73220115
-10.47025362
0.34711740 2 1.56649500 -1.99045889
2.25696824
0.21173600 1 -1.43520455
#
Pa GTH-PADE-q13 GTH-LDA-q13
4 6 1 2
0.48500000 2 50.21042987 -4.67785813
4
0.43388667 3 -2.49630146 2.04513205 -0.29381450
-3.11814345 0.75862579
-0.60214055
0.37922776 3 4.68560635 -7.78484240 3.17450754
14.49622067 -7.51225596
5.33900022
0.73009135 2 0.34655494 0.49045139
-0.55611961
0.32693110 1 -16.53360481
#
Pa GTH-PADE-q31 GTH-LDA-q31
6 12 11 2
0.24250000 2 169.55767380 -10.19164913
4
0.17742096 3 -5.44638351 41.62554474 -25.43795061
-95.11317695 65.68050606
-52.13228551
0.18113300 3 -7.25025958 -0.58881580 1.96491582
3.96798143 -4.64983952
3.30466565
0.34273192 2 1.92255965 -2.50092459
2.83578194
0.21689343 1 -1.72171982
#
U GTH-PADE-q14 GTH-LDA-q14
4 6 1 3
0.48000000 2 48.91835510 -4.65380016
4
0.49280549 3 -1.29355222 0.34963659 0.64363135
0.59548757 -1.66184899
1.31905175
0.39699473 3 4.00438886 -5.39520314 2.49158079
10.53179247 -5.89615629
4.19042960
0.67698822 2 0.56202433 0.45941134
-0.52092350
0.32136994 1 -16.59071643
#
U GTH-PADE-q32 GTH-LDA-q32
6 12 11 3
0.24000000 2 168.30048480 -9.54947058
4
0.17557395 3 -5.68476760 43.86280167 -26.92623622
-100.42216000 69.52324297
-55.18236337
0.18257774 3 -7.23487214 1.08239686 -0.03559265
-1.33996558 0.08422759
-0.05986099
0.33494065 2 2.23454409 -3.00781223
3.41053849
0.21974441 1 -2.12558124
#
Np GTH-PADE-q15 GTH-LDA-q15
4 6 1 4
0.47500000 2 47.41752938 -4.29399238
4
0.47991958 3 -1.33870785 0.82365076 0.39509569
-0.42070538 -1.02013268
0.80970521
0.39538002 3 4.00201954 -3.76024214 1.52076333
6.98101751 -3.59878287
2.55767410
0.68848297 2 0.38448383 0.53471269
-0.60630720
0.31620990 1 -16.83541963
#
Np GTH-PADE-q33 GTH-LDA-q33
6 12 11 4
0.23750000 2 169.20405090 -9.99299996
4
0.17239002 3 -3.73727990 45.46966403 -28.59877410
-105.21699340 73.84171721
-58.61004604
0.18198697 3 -5.20150456 -2.14654486 1.69527836
5.36220606 -4.01176081
2.85117972
0.32972661 2 2.38695303 -3.14342811
3.56431245
0.21994233 1 -2.14290505
#
Pu GTH-PADE-q16 GTH-LDA-q16
4 6 0 6
0.47000000 2 47.45124733 -3.54897313
4
0.46119535 3 -2.43825620 1.59744305 0.32958855
-1.52621429 -0.85099398
0.67545553
0.35860673 3 3.02563169 -3.05562371 0.49731368
4.44341417 -1.17685896
0.83639992
0.66919182 2 0.44060277 0.39248064
-0.44503121
0.31665469 1 -17.01355118
#
Pu GTH-PADE-q34 GTH-LDA-q34
6 12 10 6
0.23500000 2 167.66884840 -9.86812047
4
0.17078391 3 -2.89871892 44.65085852 -28.40421993
-103.84347760 73.33938049
-58.21132863
0.16520600 3 -7.11855563 3.15633349 -2.70427652
-8.23683214 6.39948626
-4.54814888
0.32944770 2 2.70299077 -3.44741765
3.90900419
0.22083468 1 -2.12563334
#
Am GTH-PADE-q17 GTH-LDA-q17
4 6 0 7
0.46500000 2 46.56622033 -3.48413796
4
0.46689541 3 -2.07710333 1.25814233 0.55899394
-0.71505106 -1.44331614
1.14559667
0.33352003 3 4.12938059 -5.47319205 2.48814303
10.61834684 -5.88802107
4.18464785
0.65855719 2 0.41642559 0.43044271
-0.48807616
0.31113391 1 -17.29824454
#
Am GTH-PADE-q35 GTH-LDA-q35
6 12 10 7
0.23250000 2 169.46800700 -10.16239620
4
0.16891292 3 -3.40823892 45.64615298 -28.88701863
-105.91366940 74.58596138
-59.20077153
0.16162046 3 -7.44866076 5.97256151 -5.14269235
-15.62862854 12.16983131
-8.64916376
0.32413432 2 3.12075382 -3.96829791
4.49962688
0.22072229 1 -2.24956217
#
Cm GTH-PADE-q18 GTH-LDA-q18
4 6 1 7
0.46000000 2 44.50621749 -2.77391345
4
0.45947256 3 -2.27933329 1.82258774 0.39023232
-1.71823775 -1.00757551
0.79973827
0.39820886 3 1.17228839 0.66084531 -0.76589315
-2.05701802 1.81243400
-1.28810647
0.66591913 2 0.24987082 0.50601659
-0.57376888
0.30864176 1 -17.27054370
#
Cm GTH-PADE-q36 GTH-LDA-q36
6 12 11 7
0.23000000 2 169.60848300 -9.75498899
4
0.16864495 3 -5.02261449 46.04247043 -28.59222091
-105.94582450 73.82479695
-58.59661600
0.15904152 3 -7.15904010 4.08267873 -3.16066010
-10.09270767 7.47948694
-5.31571109
0.31283092 2 3.01179256 -3.93792483
4.46518705
0.21694145 1 -2.65301234
#
Bk GTH-PADE-q19 GTH-LDA-q19
4 6 0 9
0.45500000 2 44.89407939 -2.82482879
4
0.44714913 3 -2.44455590 2.21662721 0.27998161
-2.40626329 -0.72290942
0.57379156
0.32207789 3 3.74614356 0.77692877 -1.90239842
-4.08647776 4.50189634
-3.19952165
0.62880944 2 0.43133739 0.40395712
-0.45804431
0.30365003 1 -17.79595077
#
Bk GTH-PADE-q37 GTH-LDA-q37
6 12 10 9
0.22750000 2 169.60578390 -10.57061301
4
0.16676521 3 -2.25466711 43.75306294 -27.76419566
-101.64342900 71.68684495
-56.89966920
0.15065592 3 -2.58919555 -2.79899500 -0.73991812
2.07996473 1.75096584
-1.24442074
0.31397326 2 3.14997301 -3.81169176
4.32205220
0.20837218 1 -2.83493744
#
Cf GTH-PADE-q20 GTH-LDA-q20
4 6 0 10
0.45000000 2 42.88887938 -2.10550607
4
0.45258320 3 -2.52472648 2.04323094 0.54105048
-1.75778113 -1.39698632
1.10882352
0.39588597 3 0.26196681 1.83521038 -1.28746517
-4.31488336 3.04669865
-2.16530492
0.61205655 2 0.44056582 0.36210195
-0.41058502
0.30214176 1 -17.66171245
#
Cf GTH-PADE-q38 GTH-LDA-q38
6 12 10 10
0.22500000 2 169.95376700 -9.58336306
4
0.16592450 3 -5.44316982 47.46136328 -29.39576092
-109.08456520 75.89952832
-60.24338297
0.14951098 3 -6.68670830 9.64518695 -7.69346039
-24.22077733 18.20605018
-12.93913657
0.30749995 2 4.35423506 -5.54276313
6.28490264
0.21732723 1 -2.77660385
#
Es GTH-PADE-q21 GTH-LDA-q21
4 6 0 11
0.44500000 2 41.49567519 -1.72675445
4
0.45151576 3 -2.43020431 2.03406915 0.66895842
-1.53791103 -1.72724320
1.37095679
0.39173051 3 -0.00548619 2.77069720 -1.84812253
-6.35517529 4.37345613
-3.10823850
0.59942433 2 0.44196866 0.35791371
-0.40583600
0.29835517 1 -17.81123050
#
Es GTH-PADE-q39 GTH-LDA-q39
6 12 10 11
0.22250000 2 170.20612880 -9.35257848
4
0.16400235 3 -5.40750213 49.28522630 -30.61035278
-113.41469610 79.03559102
-62.73255557
0.14641171 3 -6.37894930 10.54211885 -9.51836848
-28.32023511 22.52457092
-16.00833223
0.30249339 2 4.94977081 -6.27917535
7.11991560
0.21779864 1 -2.81483897
#
Fm GTH-PADE-q22 GTH-LDA-q22
4 6 0 12
0.44000000 2 39.92429616 -1.33980993
4
0.45086869 3 -2.28670647 1.99627428 0.80856198
-1.26205286 -2.08769805
1.65705895
0.38013543 3 -0.21060242 3.77243604 -2.63718448
-8.85411648 6.24071751
-4.43531108
0.59926169 2 0.35790400 0.40218689
-0.45603706
0.29484225 1 -17.87461540
#
Fm GTH-PADE-q40 GTH-LDA-q40
6 12 10 12
0.22000000 2 170.56726180 -9.24043151
4
0.16315902 3 -5.72742563 49.65646785 -30.71733564
-114.06797450 79.31181959
-62.95180520
0.14377000 3 -4.82353993 10.48446444 -9.11812661
-27.58567583 21.57742580
-15.33519113
0.29766121 2 5.39272855 -6.77491968
7.68203684
0.21641138 1 -2.88318828
#
Md GTH-PADE-q23 GTH-LDA-q23
4 6 0 13
0.43500000 2 38.69487281 -1.16554631
4
0.44853959 3 -2.03615699 1.96254623 0.93286636
-1.01632904 -2.40865059
1.91180714
0.42981446 3 -0.24175435 1.87953172 -0.84089522
-3.62385422 1.98992128
-1.41424762
0.58435627 2 0.38421854 0.41584344
-0.47152214
0.29041671 1 -18.04214205
#
Md GTH-PADE-q41 GTH-LDA-q41
6 12 10 13
0.21750000 2 171.21975470 -8.96585330
4
0.16277624 3 -6.93805520 50.06791998 -30.43447080
-114.13907720 78.58146571
-62.37210478
0.14264709 3 -4.66017644 11.84657505 -10.64167808
-31.73382767 25.18280659
-17.89755442
0.29264317 2 6.20916266 -7.78755324
8.83025537
0.21520316 1 -3.03041931
#
No GTH-PADE-q24 GTH-LDA-q24
4 6 0 14
0.43000000 2 37.64993707 -0.71035344
4
0.44606523 3 -2.12290880 1.89514994 1.18588141
-0.51779180 -3.06193263
2.43033368
0.44030926 3 -0.44365586 1.70373384 -0.58231627
-2.98535285 1.37801181
-0.97936032
0.58590977 2 0.29720777 0.42743294
-0.48466340
0.28762698 1 -18.23169072
#
No GTH-PADE-q42 GTH-LDA-q42
6 12 10 14
0.21500000 2 170.20112220 -8.36649541
4
0.16108022 3 -6.54768774 51.78832161 -31.74970248
-118.49933070 81.97737930
-65.06752763
0.14343215 3 -3.12095351 11.22816211 -9.93301526
-29.82229610 23.50580431
-16.70569997
0.28784304 2 6.66352087 -8.30436850
9.41626879
0.21423411 1 -3.09688705
#
Lr GTH-PADE-q25 GTH-LDA-q25
4 7 0 14
0.42500000 2 36.50044813 -0.04513472
4
0.43925289 3 -2.40921806 2.25255734 1.27165892
-0.83968563 -3.28340920
2.60612526
0.40203493 3 -0.96542156 3.63264077 -1.29954169
-6.46173726 3.07527694
-2.18561566
0.55453852 2 0.37725597 0.38451952
-0.43600416
0.28435978 1 -18.63735470
#
Lr GTH-PADE-q43 GTH-LDA-q43
6 13 10 14
0.21250000 2 169.88067920 -19.18433618
4
0.15822452 3 16.51790480 29.59009405 -23.64255937
-76.65527284 61.04482580
-48.45282837
0.18971618 3 7.32522979 6.94342186 -6.20871752
-18.55213532 14.69250728
-10.44204297
0.50138601 2 1.63784418 -0.09640327
0.10931104
0.23146733 1 -0.76015820
#
################################################################################
#
# PBE functional
#
################################################################################
#
H GTH-PBE-q1 GTH-PBE
1
0.20000000 2 -4.17890044 0.72446331
0
#
He GTH-PBE-q2 GTH-PBE
2
0.20000000 2 -9.12214383 1.70270770
0
#
Li GTH-PBE-q3 GTH-PBE
3
0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207
0
#
Be GTH-PBE-q4 GTH-PBE
4
0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912
0
#
B GTH-PBE-q3 GTH-PBE
2 1
0.41899145 2 -5.85946171 0.90375643
2
0.37132046 1 6.29728018
0.36456308 0
#
C GTH-PBE-q4 GTH-PBE
2 2
0.33847124 2 -8.80367398 1.33921085
2
0.30257575 1 9.62248665
0.29150694 0
#
N GTH-PBE-q5 GTH-PBE
2 3
0.28379051 2 -12.41522559 1.86809592
2
0.25540500 1 13.63026257
0.24549453 0
#
O GTH-PBE-q6 GTH-PBE
2 4
0.24455430 2 -16.66721480 2.48731132
2
0.22095592 1 18.33745811
0.21133247 0
#
F GTH-PBE-q7 GTH-PBE
2 5
0.21492959 2 -21.57302836 3.19977615
2
0.19468402 1 23.74354045
0.18615608 0
#
Ne GTH-PBE-q8 GTH-PBE
2 6
0.19000000 2 -27.12015973 4.36044962
2
0.17605938 2 28.17737082 0.83365601
-1.07624528
0.19547452 1 -0.23629360
#
Na GTH-PBE-q1
1
0.71392610 1 -3.15164518
2
0.76012915 2 1.91260929 -0.16720348
0.21585877
0.88846911 1 0.50929900
#
Na GTH-PBE-q9 GTH-PBE
3 6
0.18000000 2 -8.87992393 3.94443828
2
0.14024412 1 38.69439882
0.14800396 1 -7.53326705
#
Na GTH-PBE-q9_old
3 6
0.23652322 2 0.29510499 -0.91388488
2
0.14356046 1 34.60149228
0.12993224 1 -14.27746168
#
Mg GTH-PBE-q10 GTH-PBE
4 6
0.19275787 2 -20.57539077 3.04016732
2
0.14140682 1 41.04729209
0.10293187 1 -9.98562566
#
Mg GTH-PBE-q2
2
0.57696017 1 -2.69040744
2
0.59392350 2 3.50321099 -0.71677167
0.92534825
0.70715728 1 0.83115848
#
Al GTH-PBE-q3 GTH-PBE
2 1
0.45000000 1 -7.55476126
2
0.48743529 2 6.95993832 -1.88883584
2.43847659
0.56218949 1 1.86529857
#
Si GTH-PBE-q4 GTH-PBE
2 2
0.44000000 1 -6.26928833
2
0.43563383 2 8.95174150 -2.70627082
3.49378060
0.49794218 1 2.43127673
#
P GTH-PBE-q5 GTH-PBE
2 3
0.43000000 1 -5.87594327
2
0.39637742 2 11.00886207 -3.47035607
4.48021042
0.44829838 1 3.05606416
#
S GTH-PBE-q6 GTH-PBE
2 4
0.42000000 1 -5.98626038
2
0.36482035 2 13.14354448 -4.24183045
5.47617957
0.40948048 1 3.70089057
#
Cl GTH-PBE-q7 GTH-PBE
2 5
0.41000000 1 -6.39208181
2
0.33953864 2 15.21898983 -4.93452321
6.37044208
0.37847416 1 4.33877527
#
Ar GTH-PBE-q8 GTH-PBE
2 6
0.40000000 1 -7.10000000
2
0.31881468 2 17.25203807 -5.58548836
7.21083447
0.35337019 1 4.97421551
#
K GTH-PBE-q9 GTH-PBE
3 6
0.40000000 2 -3.36355184 -1.08652975
2
0.30531772 2 17.85062321 -5.62264870
7.25880826
0.31648432 2 7.33378021 -2.46094505
2.91182945
#
Ca GTH-PBE-q10 GTH-PBE
4 6
0.39000000 2 -4.16707222 -1.58379781
3
0.28935572 2 20.53187635 -7.12978578
9.20451387
0.32788206 2 5.80560513 -0.42875336
0.50730782
0.67961713 1 0.05806826
#
Sc GTH-PBE-q11 GTH-PBE
4 6 1
0.38500000 2 8.21490030 -0.55705910
3
0.36361108 2 2.64653339 3.02108393
-3.90020259
0.24389778 2 -2.63482265 7.99213715
-9.45642421
0.25320575 1 -8.16594769
#
Ti GTH-PBE-q12 GTH-PBE
4 6 2
0.38000000 2 8.71144218 -0.70028677
3
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087502
-10.49616087
0.24331694 1 -9.40665268
#
V GTH-PBE-q13 GTH-PBE
4 6 3
0.37500000 2 7.47470354 -0.37026363
3
0.32779544 2 1.94087762 4.72568824
-6.10083728
0.24476590 2 -5.97816705 9.35863915
-11.07329118
0.24173879 1 -9.49989110
#
Cr GTH-PBE-q14 GTH-PBE
3 6 5
0.37000000 2 5.69965764 -0.69548599
3
0.31393442 2 2.86995474 4.97445648
-6.42199570
0.24086624 2 -4.47620867 7.33141440
-8.67464650
0.22028633 1 -11.19711641
#
Mn GTH-PBE-q15 GTH-PBE
4 6 5
0.36500000 2 6.09304649 -0.44646948
3
0.29568592 2 1.88711984 6.35683658
-8.20664074
0.24561261 2 -6.57002452 7.98335983
-9.44603874
0.22252279 1 -11.61205092
#
Fe GTH-PBE-q16 GTH-PBE
4 6 6
0.36000000 2 6.75678916 -0.22883251
3
0.27826303 2 0.62950570 7.91313242
-10.21581002
0.25138338 2 -7.93213293 7.69707888
-9.10730654
0.22285578 1 -12.38579937
#
Co GTH-PBE-q17 GTH-PBE
4 6 7
0.35500000 2 4.82819736 0.36814301
3
0.27680076 2 -0.58449582 9.28629277
-11.98855242
0.26815783 2 -6.85195349 5.68013280
-6.72082376
0.22258414 1 -12.33315019
#
Ni GTH-PBE-q18 GTH-PBE
4 6 8
0.35000000 2 2.10216598 0.64848387
3
0.26129530 2 0.62265847 9.97022667
-12.87150729
0.22425346 2 -11.14270822 12.42956644
-14.70686134
0.21534825 1 -12.62814550
#
Cu GTH-PBE-q11 GTH-PBE
1 0 10
0.53000000 0
3
0.43135505 3 9.69380507 -6.47016535 1.93595215
11.50177396 -4.99860696
3.96752127
0.56139155 2 2.54547330 -0.78463573
0.92839352
0.26455485 1 -12.82861406
#
Cu GTH-PBE-q19
3 6 10
0.34500000 2 0.05196970 1.24904337
3
0.25002849 2 0.75019332 10.73582127
-13.85988567
0.22202454 2 -13.05959885 14.74763830
-17.44964096
0.21556837 1 -12.45672374
#
Zn GTH-PBE-q12 GTH-PBE
2 0 10
0.51000000 0
3
0.40031644 3 11.53004133 -8.79189815 3.14508644
16.46577518 -8.12057827
6.44550918
0.54318233 2 2.59719512 -0.59426275
0.70314117
0.25095885 1 -14.46695795
#
Zn GTH-PBE-q20
4 6 10
0.34000000 2 0.55188462 1.24394356
3
0.24394890 2 -1.34762699 12.79313122
-16.51586139
0.23975357 2 -9.72145777 8.07114357
-9.54990586
0.20855195 1 -14.19380873
#
Ga GTH-PBE-q13 GTH-PBE
2 1 10
0.49000000 0
3
0.41677723 3 10.47568975 -4.92176814 0.87070559
7.77017809 -2.24815216
1.78441545
0.56962652 2 1.77798534 0.19585976
-0.23174439
0.23812650 1 -16.24868022
#
Ga GTH-PBE-q3
2 1
0.56000000 0
3
0.56586645 3 2.21575051 1.03244793 -0.76062946
-2.57004845 1.96393682
-1.55882652
0.64671613 2 0.31122394 0.61341605
-0.72580366
0.99942484 1 0.08951951
#
Ge GTH-PBE-q4 GTH-PBE
2 2
0.54000000 0
3
0.42186518 3 7.51024121 -0.58810836 -1.44797580
-1.59588819 3.73865744
-2.96746735
0.56752887 2 0.91385969 0.54687534
-0.64707163
0.81391394 1 0.19717731
#
As GTH-PBE-q5 GTH-PBE
2 3
0.52000000 0
3
0.45554957 3 5.52067327 0.03512220 -1.06108239
-1.77119320 2.73970295
-2.17457180
0.55460557 2 1.02179156 0.62920826
-0.74448925
0.70368872 1 0.31479504
#
Se GTH-PBE-q6 GTH-PBE
2 4
0.51000000 0
3
0.43246005 3 6.51810990 -0.22271639 -1.19612899
-1.65797833 3.08839178
-2.45133498
0.47049162 2 2.28126223 0.36533529
-0.43227055
0.62560034 1 0.43979948
#
Br GTH-PBE-q7 GTH-PBE
2 5
0.50000000 0
3
0.43803892 3 6.07855632 0.33049817 -1.23838226
-2.44090020 3.19748924
-2.53792841
0.45313561 2 2.45930381 0.52275313
-0.61852985
0.56771383 1 0.55926645
#
Kr GTH-PBE-q8 GTH-PBE
2 6
0.50000000 0
3
0.42165717 3 6.46530358 0.53866049 -1.50260118
-3.13938870 3.87969957
-3.07941607
0.43374437 2 2.60116535 0.70510978
-0.83429715
0.52469073 1 0.63559472
#
Rb GTH-PBE-q9 GTH-PBE
3 6
0.49000000 2 5.66908644 -0.81162703
3
0.28180292 2 21.39073240 -8.07866676
10.42951394
0.28570828 2 12.25634859 -12.19854075
14.43350807
0.54179651 1 0.34566626
#
Sr GTH-PBE-q10 GTH-PBE
4 6
0.48000000 2 6.81095035 -1.19610979
3
0.27588581 2 21.28971943 -7.89903416
10.19760926
0.28174086 2 11.70905135 -10.96577673
12.97488200
0.52108911 1 0.36053906
#
Y GTH-PBE-q11 GTH-PBE
4 6 1
0.47500000 2 12.16776904 -2.32855103
3
0.24674070 2 23.45027195 -8.32535748
10.74799029
0.29656397 2 5.97863401 -5.85234964
6.92459348
0.45045569 2 1.18749048 -1.31867331
1.49523499
#
Zr GTH-PBE-q12 GTH-PBE
4 6 2
0.47000000 2 7.79605677 -1.89321030
3
0.25982885 2 23.38087417 -8.57193933
11.06632609
0.28896899 2 8.59276581 -5.37735808
6.36257589
0.58124504 2 0.02781064 0.27686186
-0.31393184
#
Nb GTH-PBE-q13 GTH-PBE
3 6 4
0.46000000 2 26.27526252 -4.57803146
3
0.35116942 2 -1.04371870 3.27790404
-4.23175592
0.40546040 2 -0.66246647 -0.90782868
1.07415738
0.42212155 2 1.49409323 -3.43003953
3.88929925
#
Mo GTH-PBE-q14 GTH-PBE
3 6 5
0.43000000 2 28.60936832 -4.72180336
3
0.34521579 2 0.14630305 2.76200500
-3.56573312
0.41688762 2 -0.19078495 -0.72874402
0.86226156
0.42050785 2 1.21681419 -2.68646267
3.04616234
#
Tc GTH-PBE-q15 GTH-PBE
3 6 6
0.43000000 2 27.30199947 -4.64715709
3
0.34617499 2 -0.37921852 3.34056578
-4.31265188
0.42346840 2 -0.24151639 -0.82215042
0.97278149
0.43186468 2 1.21878473 -2.67400954
3.03204182
#
Ru GTH-PBE-q16 GTH-PBE
3 6 7
0.43000000 2 26.83239104 -5.05049720
3
0.34135508 2 -0.55504091 3.71548964
-4.79667650
0.42827085 2 0.10677508 -1.27757181
1.51164335
0.43814779 2 1.50921742 -2.94305440
3.33711002
#
Ru GTH-PBE-q8
1 0 7
0.61211332 1 5.04489332
3
0.64215040 2 4.62556355 -1.80334903
2.32811359
0.67936654 2 3.23395238 -2.42101064
2.86457842
0.38059720 2 -15.53165455 13.58045054
-15.39878349
#
Rh GTH-PBE-q17 GTH-PBE
3 6 8
0.42000000 2 26.20679340 -4.93738335
3
0.34544622 2 -0.45248232 3.89280438
-5.02558885
0.37838014 2 -0.94111242 -0.00569931
0.00674351
0.43374725 2 1.57423622 -3.01217170
3.41548166
#
Rh GTH-PBE-q9
1 0 8
0.61900948 1 4.70454397
3
0.61332681 2 4.99320515 -1.92978191
2.49133773
0.69365000 2 2.53237506 -1.28086042
1.51553449
0.37003772 2 -16.88260377 14.71821684
-16.68888922
#
Pd GTH-PBE-q10
0 0 10
0.59600000 1 5.29987401
3
0.59194990 2 5.30819456 -2.06237933
2.66252027
0.66628526 2 2.73458446 -1.46697005
1.73574237
0.43851839 2 -3.71978832 -0.80738825
0.91549223
#
Pd GTH-PBE-q18 GTH-PBE
2 6 10
0.41000000 2 26.78365917 -4.93130594
3
0.33797077 2 -0.71872875 4.38486657
-5.66083840
0.41519591 2 -0.04624449 -1.07795233
1.27545040
0.44027049 2 1.63916358 -3.09368795
3.50791241
#
Ag GTH-PBE-q11 GTH-PBE
1 0 10
0.57000000 1 0.03341912
3
0.52704461 3 9.58204535 -5.27424043 0.99704725
8.43071259 -2.57436494
2.04333882
0.62911218 2 3.87401904 -1.74211583
2.06129925
0.40538186 2 -2.72495276 -0.43354851
0.49159781
#
Ag GTH-PBE-q19
3 6 10
0.40000000 2 24.53317558 -4.21395181
3
0.31760029 2 0.62551338 4.28490995
-5.53179495
0.41962178 2 -0.19050165 -0.61441835
0.72698960
0.45640092 2 1.75125916 -3.09368795
3.50791241
#
Cd GTH-PBE-q12 GTH-PBE
2 0 10
0.55000000 1 3.63395858
3
0.49127900 3 10.11138228 -6.50695409 1.80457679
11.33558598 -4.65939724
3.69828191
0.59970999 2 4.00148729 -1.88393578
2.22910288
0.37787256 2 -6.13703223 1.53571055
-1.74133209
#
In GTH-PBE-q13 GTH-PBE
2 1 10
0.53000000 1 3.32478546
3
0.47949521 3 11.11716024 -6.57350729 1.50686327
10.93727471 -3.89070422
3.08815074
0.56993285 2 4.70061419 -2.21706406
2.62326557
0.37706890 2 -4.00228785 -0.84012846
0.95261614
#
In GTH-PBE-q3
2 1
0.61000000 1 5.08622849
3
0.68888318 3 0.56228376 0.99900413 -0.48093816
-2.07195476 1.24177699
-0.98562993
0.76370974 2 0.10892299 0.42327835
-0.50082970
1.14391192 1 0.11683948
#
Sn GTH-PBE-q4 GTH-PBE
2 2
0.60500000 1 6.26678230
3
0.56643732 3 1.57118124 1.47004118 -1.17857669
-3.81477013 3.04307193
-2.41536347
0.64184959 2 0.52689769 0.40325781
-0.47714107
0.99087302 1 0.19876639
#
Sb GTH-PBE-q5 GTH-PBE
2 3
0.59000000 1 7.92852084
3
0.55613636 3 1.43047790 1.26142599 -0.92323353
-3.13013340 2.38377872
-1.89206570
0.62275507 2 0.56147233 0.30484522
-0.36069773
0.88948576 1 0.27086864
#
Te GTH-PBE-q6 GTH-PBE
2 4
0.57500000 1 8.71364868
3
0.57492240 3 1.40181273 0.97877992 -0.48630602
-2.05457624 1.25563675
-0.99663078
0.58989076 2 0.76478865 0.32398623
-0.38334568
0.81338925 1 0.34485820
#
I GTH-PBE-q7 GTH-PBE
2 5
0.56000000 1 8.20710157
3
0.53192813 3 2.30814581 1.00390933 -0.95915606
-2.85610882 2.47653030
-1.96568498
0.58918244 2 0.90648219 0.42507060
-0.50295032
0.73972147 1 0.47919458
#
Xe GTH-PBE-q8 GTH-PBE
2 6
0.56000000 1 8.03636262
3
0.53049420 3 2.23202148 1.20035836 -0.99849824
-3.17371348 2.57811136
-2.04631245
0.58177483 2 0.79698181 0.59123264
-0.69955590
0.68554509 1 0.56018900
#
Cs GTH-PBE-q9 GTH-PBE
3 6
0.54000000 2 33.31331676 -2.92121670
4
0.46189568 2 -3.32292700 2.45565338
-3.17023488
0.36635860 2 -4.95076405 0.84038977
-0.99436259
0.76150193 1 0.19840723
0.59701503 1 -1.55056693
#
Ba GTH-PBE-q10 GTH-PBE
4 6
0.54000000 2 24.52678070 -2.46867001
4
0.49206839 2 0.09515093 1.16931840
-1.50958357
0.39148930 2 0.80018261 -1.61683907
1.91306979
0.67217348 1 0.38853100
0.30049773 1 -19.65379452
#
La GTH-PBE-q11 GTH-PBE
4 6 1
0.53500000 2 20.68980469 -1.70327035
4
0.56144723 2 -0.02823977 1.07859821
-1.39246430
0.47517309 2 0.26802268 0.67328503
-0.79664160
0.62908399 1 0.38022718
0.29911708 1 -18.44354886
#
Ce GTH-PBE-q12 GTH-PBE
4 6 1 1
0.52480035 2 18.46313266 -0.35928475
4
0.52899318 2 -0.46945550 1.68519941
-2.17558308
0.47758674 2 -0.85915259 1.49893178
-1.77356000
0.65909303 1 0.10742047
0.30186583 1 -17.66735258
#
Ce GTH-PBE-q30
6 12 11 1
0.20000000 2 148.23700910 3.91725495
4
0.24060899 2 2.21770923 4.21351645
-5.43962635
0.16613857 3 -4.53697472 11.78843522 0.01475880
-13.92369350 -0.03492570
0.02482188
0.17161109 1 -15.00199037
0.26526997 1 -4.75946878
#
Pr GTH-PBE-q13 GTH-PBE
4 6 0 3
0.53188976 2 16.83551414 -0.43235649
4
0.52415103 2 -0.50975406 1.84037783
-2.37591756
0.48546735 2 -0.98189616 1.60445908
-1.89842158
0.71653344 1 0.05575046
0.29937329 1 -17.49550069
#
Nd GTH-PBE-q14 GTH-PBE
4 6 0 4
0.52991298 2 17.80646346 -0.32095543
4
0.50114025 2 -1.36443892 2.46474917
-3.18197749
0.50039105 2 -1.55942619 1.53939247
-1.82143373
0.33431765 1 -1.70064367
0.29567529 1 -18.64327128
#
Pm GTH-PBE-q15 GTH-PBE
4 6 0 5
0.52793919 2 17.84482075 -0.36133182
4
0.48944396 2 -1.72725500 2.81006693
-3.62778081
0.49132954 2 -1.87193192 1.65260118
-1.95538409
0.47893079 1 -0.44781450
0.29022183 1 -19.51693564
#
Sm GTH-PBE-q16 GTH-PBE
4 6 0 6
0.52466086 2 16.51148828 -0.24504217
4
0.48687809 2 -1.59045606 2.90667135
-3.75249657
0.49648709 2 -1.75047341 1.54491665
-1.82797004
0.49241328 1 -0.41980527
0.28444353 1 -19.88144667
#
Eu GTH-PBE-q17 GTH-PBE
4 6 0 7
0.52072219 2 17.93467530 -0.57606530
4
0.46955990 2 -2.07710390 3.25447577
-4.20151015
0.46644592 2 -2.34175427 2.29907112
-2.72029763
0.47357383 1 -0.59831876
0.27831058 1 -21.30605878
#
Gd GTH-PBE-q18 GTH-PBE
4 6 1 7
0.52126799 2 18.10313196 -0.51440770
4
0.45805877 2 -2.87481761 3.91661136
-5.05632353
0.46124964 2 -3.05406750 2.55197375
-3.01953606
0.48332992 1 -0.84348188
0.27559144 1 -22.18390606
#
Tb GTH-PBE-q19 GTH-PBE
4 6 0 9
0.51588228 2 17.15783725 -0.66955170
4
0.45376626 2 -2.42821095 3.74357813
-4.83293859
0.45360450 2 -2.68351507 2.30311187
-2.72507871
0.47258283 1 -0.72646091
0.26876196 1 -22.75147607
#
Dy GTH-PBE-q20 GTH-PBE
4 6 0 10
0.51029687 2 17.67093508 -0.86787770
4
0.44212348 2 -2.71573384 4.01788426
-5.18706627
0.45017230 2 -2.77347535 2.20115245
-2.60443870
0.47116514 1 -0.75227561
0.26180741 1 -24.24856414
#
Ho GTH-PBE-q21 GTH-PBE
4 6 0 11
0.51034519 2 17.00694728 -1.14166376
4
0.43408065 2 -2.64595349 4.10374692
-5.29791449
0.43159817 2 -3.06100899 2.73161511
-3.23209058
0.45020006 1 -0.82014316
0.25514026 1 -25.40966658
#
Er GTH-PBE-q22 GTH-PBE
4 6 0 12
0.50173422 2 17.22416099 -1.23324605
4
0.42576787 2 -2.61580658 4.19913757
-5.42106329
0.41793960 2 -3.15341814 3.17618553
-3.75811340
0.43046826 1 -0.89805056
0.24914231 1 -26.58720599
#
Tm GTH-PBE-q23 GTH-PBE
4 6 0 13
0.50234443 2 17.68675860 -1.59907075
4
0.41312714 2 -3.20033933 4.64501695
-5.99669110
0.41759033 2 -3.17289513 2.80513657
-3.31908235
0.39281519 1 -1.44965467
0.24385920 1 -28.31696046
#
Yb GTH-PBE-q24 GTH-PBE
4 6 0 14
0.49808783 2 17.08328394 -1.56295270
4
0.40553079 2 -3.55061134 5.03314458
-6.49776171
0.42489671 2 -3.13538311 2.14082491
-2.53305819
0.44507157 1 -0.91407703
0.23857822 1 -29.66528314
#
Lu GTH-PBE-q25 GTH-PBE
4 6 1 14
0.49611621 2 18.63208417 -1.51663710
4
0.39319895 2 -5.65573977 6.47885270
-8.36416287
0.41028936 2 -4.66078088 2.84645630
-3.36797252
0.43890201 1 -1.52277808
0.23494399 1 -32.20596727
#
Hf GTH-PBE-q12 GTH-PBE
4 6 2
0.56000000 2 15.52236567 -2.43356678
3
0.31182849 3 -10.91013059 27.37264587 -14.96156977
-59.67292892 38.63060703
-30.66209376
0.36196660 2 -9.65170049 9.22329739
-10.91315264
0.41579070 2 -2.74891464 0.48133335
-0.54578072
#
Ta GTH-PBE-q13 GTH-PBE
4 6 3
0.55000000 2 13.38520167 -2.25392008
3
0.40088312 3 -4.43670899 4.17648934 1.87560787
-2.34114813 -4.84279868
3.84385229
0.35654936 2 -7.62442808 8.17895534
-9.67747047
0.41822925 2 -1.11356085 -0.87533080
0.99253183
#
Ta GTH-PBE-q5
2 0 3
0.74400000 1 9.83934257
3
0.45239666 2 6.12338066 -2.16890335
2.80004218
0.75164390 2 1.64970103 -2.51481038
2.97556377
0.50114181 2 -12.42334477 9.01473381
-10.22174735
#
W GTH-PBE-q14 GTH-PBE
4 6 4
0.54000000 2 13.41481123 -2.21345603
3
0.39702790 3 -4.14121089 3.83542346 2.23317927
-1.31924404 -5.76604408
4.57665561
0.35353069 2 -7.45623626 8.11232637
-9.59863401
0.41210703 2 -0.95466075 -1.06744623
1.21037026
#
W GTH-PBE-q6
2 0 4
0.71900000 1 10.69989013
3
0.46755372 2 5.80350289 -2.07063257
2.67317516
0.72666463 2 1.78871915 -2.55415819
3.02212073
0.49929065 2 -10.59832562 6.44789319
-7.31122365
#
Re GTH-PBE-q15 GTH-PBE
4 6 5
0.53000000 2 13.46263143 -2.23492240
3
0.39380077 3 -3.71748055 3.15477903 2.85593500
0.57237640 -7.37399245
5.85292506
0.35253332 2 -7.05340425 7.56675835
-8.95310922
0.40186765 2 -0.90002359 -1.14917105
1.30303749
#
Re GTH-PBE-q7
2 0 5
0.69300000 1 11.96194160
3
0.46331539 2 6.08700876 -2.19137969
2.82905901
0.70964824 2 1.81506156 -2.35412193
2.78543463
0.47606454 2 -12.39371002 8.00629664
-9.07828707
#
Os GTH-PBE-q16 GTH-PBE
4 6 6
0.52000000 2 13.46303008 -2.24116983
3
0.39012207 3 -3.27416829 2.36003137 3.61101851
2.82653464 -9.32360969
7.40038577
0.34945025 2 -6.89928214 7.52931882
-8.90881017
0.39284207 2 -0.94268282 -1.08157042
1.22638558
#
Os GTH-PBE-q8
2 0 6
0.66700000 1 13.07904899
3
0.49576015 2 4.35033878 -1.49680274
1.93236403
0.70116140 2 1.81669550 -1.99815917
2.36425382
0.47117333 2 -10.99598697 5.97918090
-6.77975387
#
Ir GTH-PBE-q17 GTH-PBE
4 6 7
0.51000000 2 13.41080576 -2.34194822
3
0.38726411 3 -2.51628491 1.05519006 4.67505628
6.24173509 -12.07094340
9.58101430
0.34608307 2 -6.52615069 7.35318392
-8.70040455
0.37881290 2 -0.85595250 -1.17535111
1.33272289
#
Ir GTH-PBE-q9
2 0 7
0.64100000 1 14.58181397
3
0.51010474 2 3.71524999 -1.26263745
1.63005794
0.68489160 2 1.91910152 -1.89619458
2.24360769
0.47173508 2 -8.85603130 3.17025312
-3.59472915
#
Pt GTH-PBE-q10
1 0 9
0.61600000 1 11.31363525
3
0.55090426 2 4.73349110 -1.78459401
2.30390096
0.67413781 2 2.53479850 -1.77806555
2.10383553
0.45739243 2 -7.26401101 2.55866480
-2.90125318
#
Pt GTH-PBE-q18 GTH-PBE
3 6 9
0.50000000 2 8.81432324 -0.29250943
3
0.29800221 3 -5.96838498 24.21289966 -13.78967932
-53.68763413 35.60479890
-28.26043301
0.36017182 3 -6.66865904 7.17065922 0.76690370
-7.20766072 -1.81482538
1.28980604
0.34053206 2 -8.58990455 9.41012200
-10.67007542
#
Au GTH-PBE-q11 GTH-PBE
1 0 10
0.59000000 1 10.51717881
3
0.54384733 2 5.78681103 -2.25067966
2.90561495
0.60917298 2 4.28404873 -4.07128520
4.81720962
0.43730922 2 -7.40328124 3.01019307
-3.41323811
#
Au GTH-PBE-q19
3 6 10
0.49000000 1 8.36945885
3
0.29008402 3 -5.98869002 26.10502137 -15.17621948
-58.38556050 39.18483021
-31.10199477
0.36150576 3 -5.87695332 4.73144606 2.92710526
-0.72513863 -6.92679530
4.92291022
0.34037313 2 -8.80458432 9.49191532
-10.76282032
#
Hg GTH-PBE-q12 GTH-PBE
2 0 10
0.57000000 1 8.46784734
3
0.52978669 2 7.37124306 -2.96994403
3.83418126
0.63516596 2 3.55116141 -1.72290935
2.03857383
0.40798543 2 -8.61398015 5.00756120
-5.67804069
#
Tl GTH-PBE-q13 GTH-PBE
2 1 10
0.55000000 1 12.29058515
3
0.51280306 2 7.19017017 -2.86301073
3.69613096
0.57711505 2 4.76094580 -3.67332496
4.34633671
0.39323001 2 -11.01268700 6.42159202
-7.28140093
#
Tl GTH-PBE-q3
2 1
0.63000000 1 1.45272083
3
0.78076788 3 0.37973043 1.20912802 -0.45856792
-2.30683834 1.18401727
-0.93978457
0.89705009 2 -0.02423596 0.58235582
-0.68905269
1.09379194 1 0.22764152
#
Pb GTH-PBE-q14
2 2 10
0.53000000 1 12.57214281
3
0.49554891 2 8.42980665 -3.44005610
4.44109332
0.56934785 2 4.98150638 -2.89639920
3.42706575
0.40422413 2 -6.81491262 1.83782673
-2.08389964
#
Pb GTH-PBE-q4 GTH-PBE
2 2
0.61750000 1 4.67238428
3
0.62235881 3 0.87991768 2.08114784 -1.43125710
-5.01469016 3.69548994
-2.93320421
0.81200202 2 0.15345679 0.47889785
-0.56663958
1.02501525 1 0.30170206
#
Bi GTH-PBE-q15
2 3 10
0.51000000 1 13.39622231
3
0.48120446 2 9.54548100 -3.94511418
5.09312050
0.54894636 2 5.63359371 -3.17713769
3.75924002
0.39730251 2 -6.03753705 0.92523553
-1.04911848
#
Bi GTH-PBE-q5 GTH-PBE
2 3
0.60500000 1 7.94575692
3
0.58223216 3 0.64373527 2.24761617 -1.44060063
-5.24479711 3.71961484
-2.95235275
0.76639400 2 0.21253292 0.37983417
-0.44942585
0.96565479 1 0.34729822
#
Po GTH-PBE-q6 GTH-PBE
2 4
0.59250000 1 8.13432566
3
0.80422357 3 0.32633408 0.10539986 0.52809414
0.72287456 -1.36353322
1.08227094
0.81703652 2 0.15801481 0.37530247
-0.44406387
0.89014943 1 0.46253238
#
At GTH-PBE-q7 GTH-PBE
2 5
0.58000000 1 14.21716853
3
0.66580683 3 -0.37891203 0.66112626 0.27884944
-0.39996168 -0.71998616
0.57147130
0.65241195 2 0.26704745 0.32622823
-0.38599845
0.85406059 1 0.45259467
#
Rn GTH-PBE-q8 GTH-PBE
2 6
0.57000000 1 16.20061781
3
0.63480802 3 -0.58199405 0.80312797 0.29738605
-0.55313531 -0.76784748
0.60946004
0.64710877 2 0.16927880 0.30517348
-0.36108613
0.80634271 1 0.51103874
#
Ac GTH-PBE-q11
4 6 1
0.49000000 2 50.86278137 -5.56775618
4
0.44384106 3 -0.55259847 0.36562397 0.25928729
-0.05028771 -0.66947689
0.53138081
0.41295605 3 5.60565848 -12.44607652 6.23145651
25.10082107 -14.74631754
10.48028621
0.78831284 2 0.23978903 0.59309731
-0.67250914
0.33073367 1 -15.95176502
#
Ac GTH-PBE-q29
6 12 11
0.24500000 2 169.29361550 -8.10434686
4
0.18169972 3 -5.60439736 37.18754496 -22.25653646
-84.20917336 57.46613003
-45.61232666
0.18759093 3 -7.64352726 7.16510286 -4.96037917
-16.73613886 11.73839956
-8.34254292
0.30637345 2 1.34627068 -1.80232651
2.04364617
0.22824512 1 0.31138755
#
Th GTH-PBE-q12
4 6 2
0.49000000 2 49.55786674 -4.67207708
4
0.47719227 3 -1.54609024 0.60552239 0.52950749
0.07951795 -1.36718245
1.08516743
0.40325107 3 4.23867639 -8.43955358 4.30258971
17.14897015 -10.18178561
7.23624912
0.76746894 2 0.21347167 0.59047854
-0.66953973
0.32932562 1 -16.52656902
#
Th GTH-PBE-q30
6 12 12
0.24500000 2 150.17650670 -10.79015291
4
0.18436526 3 6.60182674 24.82667391 -17.66431486
-60.78210847 45.60906486
-36.20107295
0.20655405 3 2.90515075 1.68676545 -1.08697871
-3.80546158 2.57226111
-1.82811964
0.55016400 2 0.70703414 -0.46593421
0.52831973
0.26468612 1 -0.00859379
#
Pa GTH-PBE-q13
4 6 1 2
0.48500000 2 49.77782695 -4.30053945
4
0.44874423 3 -2.43863000 1.74395212 0.07202510
-2.13428368 -0.18596800
0.14760752
0.38796622 3 3.50631823 -8.02041241 3.95093319
16.06758115 -9.34961439
6.64482061
0.72646559 2 0.37393007 0.46173976
-0.52356367
0.32684068 1 -16.76263558
#
Pa GTH-PBE-q31
6 12 11 2
0.24250000 2 150.19882800 -11.12938771
4
0.18605205 3 5.07903486 22.40141671 -15.44204321
-54.03658977 39.87118412
-31.64677130
0.20027122 3 2.86840165 4.15031405 -5.05059781
-13.31919290 11.95189583
-8.49427586
0.54434590 2 0.77426912 -0.49954660
0.56643260
0.26125191 1 -0.11570212
#
U GTH-PBE-q14
4 6 1 3
0.48000000 2 48.87354675 -4.57722931
4
0.51499893 3 -0.73990759 -1.07065191 1.73529671
4.20466597 -4.48051683
3.55629998
0.41059364 3 3.52751886 -6.61726350 3.86441907
14.26332017 -9.14488462
6.49931808
0.67842129 2 0.54138665 0.47808584
-0.54209839
0.32142444 1 -16.65721471
#
U GTH-PBE-q14_old
4 6 1 3
0.48000000 2 48.86182633 -4.59713581
4
0.51405537 3 -0.65017014 -1.15225083 1.84763553
4.49272884 -4.77057442
3.78652606
0.40934387 3 3.58555843 -6.88134873 4.03097788
14.85308504 -9.53903470
6.77944264
0.67885536 2 0.53789816 0.48180765
-0.54631852
0.32134043 1 -16.65115610
#
U GTH-PBE-q32
6 12 11 3
0.24000000 2 151.02187550 -12.05891406
4
0.18451083 3 6.45135424 21.38433629 -15.12658774
-52.21045623 39.05668160
-31.00027996
0.21191696 3 3.72006430 1.75029297 -1.30654851
-4.24617857 3.09185809
-2.19739997
0.52782702 2 0.96820465 -0.63182672
0.71642416
0.25665503 1 -0.15828618
#
Np GTH-PBE-q15
4 6 1 4
0.47500000 2 47.17711220 -4.09308134
4
0.48369207 3 -1.30014321 0.61954051 0.64637991
0.25151365 -1.66894576
1.32468463
0.40142671 3 3.44726937 -4.41662851 2.29992159
9.05484401 -5.44260785
3.86809031
0.68727669 2 0.38507600 0.54049482
-0.61286352
0.31619745 1 -16.93327340
#
Np GTH-PBE-q33
6 12 11 4
0.23750000 2 151.39125680 -12.82282941
4
0.18401127 3 7.33369457 20.33167549 -14.63754866
-50.05605486 37.79398812
-29.99804809
0.21205753 3 4.39597852 1.53903746 -1.47128562
-4.27047986 3.48169724
-2.47446072
0.51543337 2 1.15871234 -0.75460740
0.85564436
0.24971313 1 -0.21093255
#
Pu GTH-PBE-q16
4 6 0 6
0.47000000 2 47.05386065 -3.39784374
4
0.46598786 3 -2.27131898 1.35504929 0.56822623
-0.82514108 -1.46715381
1.16451723
0.37095949 3 2.12604787 -4.53511193 2.01122399
8.71439802 -4.75942465
3.38254838
0.67138733 2 0.41632791 0.42152676
-0.47796642
0.31645669 1 -17.04937375
#
Pu GTH-PBE-q34
6 12 10 6
0.23500000 2 151.95017040 -12.95192448
4
0.17966939 3 8.83843700 21.41647102 -15.79253765
-53.33510961 40.77615688
-32.36507116
0.21630614 3 4.66845522 0.06752658 0.79026374
1.23577007 -1.87010534
1.32909380
0.50472158 2 1.22835902 -0.79838388
0.90528222
0.24734238 1 -0.31410592
#
Am GTH-PBE-q17
4 6 0 7
0.46500000 2 46.44887653 -3.30689271
4
0.46243064 3 -2.19968854 1.43425237 0.56205899
-0.93742284 -1.45123007
1.15187816
0.35059857 3 2.62463698 -5.50394626 3.23372903
11.89602270 -7.65239956
5.43860102
0.65670875 2 0.41682240 0.43799579
-0.49664054
0.31134893 1 -17.37147973
#
Am GTH-PBE-q35
6 12 10 7
0.23250000 2 153.36102340 -13.56557120
4
0.18042891 3 8.20318779 20.67276239 -15.00963605
-51.10159635 38.75471363
-30.76060032
0.21067831 3 4.43905307 2.72665710 -2.33718712
-7.11728430 5.53079418
-3.93076481
0.49345528 2 1.37810717 -0.89158857
1.01096641
0.24177902 1 -0.38222766
#
Cm GTH-PBE-q18
4 6 1 7
0.46000000 2 44.45830128 -2.71887795
4
0.46326460 3 -2.16436562 1.49184357 0.65470856
-0.86107822 -1.69045023
1.34175327
0.39503633 3 1.25462181 -0.75701346 0.41004826
1.57837822 -0.97035129
0.68963381
0.66912314 2 0.21991444 0.53681111
-0.60868658
0.30849011 1 -17.31871635
#
Cm GTH-PBE-q36
6 12 11 7
0.23000000 2 153.86693490 -14.51781101
4
0.17988987 3 9.56685306 20.12883276 -15.08850068
-50.52765955 38.95834123
-30.92222472
0.21586940 3 4.04269291 4.22682599 -3.87874356
-11.45876445 9.17878255
-6.52340952
0.47799309 2 1.71071732 -1.11919866
1.26905199
0.23572580 1 -0.36643270
#
Bk GTH-PBE-q19
4 6 0 9
0.45500000 2 44.64186925 -2.69685384
4
0.45375340 3 -2.34328551 1.81248829 0.54181679
-1.45864725 -1.39896494
1.11039400
0.32483862 3 2.58291606 -2.42067503 1.01693814
4.55722823 -2.40651487
1.71032290
0.63190588 2 0.40787660 0.42192985
-0.47842348
0.30342938 1 -17.85867446
#
Bk GTH-PBE-q37
6 12 10 9
0.22750000 2 157.20358530 -15.01495194
4
0.17418124 3 10.89717621 22.11164905 -16.80972407
-55.88703442 43.40252091
-34.44968298
0.21045446 3 5.12438726 2.15881019 -2.43781778
-6.61293349 5.76892980
-4.10000905
0.46527745 2 1.79944113 -1.18965343
1.34894020
0.23449895 1 -0.44121587
#
Cf GTH-PBE-q20
4 6 0 10
0.45000000 2 42.65705689 -1.99079140
4
0.45169482 3 -2.49855036 2.04787296 0.58883859
-1.68604659 -1.52037469
1.20676000
0.38905456 3 0.49891279 0.78623141 -0.25770714
-1.35932463 0.60984640
-0.43342108
0.61157533 2 0.42969828 0.38649613
-0.43824541
0.30212964 1 -17.67294232
#
Cf GTH-PBE-q38
6 12 10 10
0.22500000 2 160.33879830 -16.13294644
4
0.17230981 3 11.50123620 21.48503767 -16.44505300
-54.48494507 42.46094427
-33.70232969
0.20728053 3 5.34829494 3.44973044 -3.74760122
-10.32096060 8.86844313
-6.30284965
0.45814869 2 2.00378277 -1.30119439
1.47541575
0.22750377 1 -0.47067063
#
Es GTH-PBE-q21
4 6 0 11
0.44500000 2 41.36910069 -1.61553886
4
0.44921419 3 -2.46227013 2.14705560 0.63813182
-1.73391539 -1.64764927
1.30778106
0.38141624 3 0.15381370 1.99990725 -1.20441633
-4.37149168 2.85016925
-2.02563042
0.60081899 2 0.42659115 0.37379402
-0.42384258
0.29832735 1 -17.84920902
#
Es GTH-PBE-q39
6 12 10 11
0.22250000 2 161.00235540 -16.65689444
4
0.16861568 3 13.86620129 22.35885774 -17.79750045
-57.81279786 45.95294855
-36.47402216
0.20657960 3 5.66510506 3.88441746 -4.00029016
-11.25597775 9.46641428
-6.72783092
0.44738123 2 2.26690718 -1.47855560
1.67652446
0.22782525 1 -0.45755416
#
Fm GTH-PBE-q22
4 6 0 12
0.44000000 2 39.77442009 -1.22954559
4
0.45062121 3 -2.25056366 1.91752152 0.91244626
-0.99141569 -2.35592611
1.86995838
0.37569626 3 -0.12292150 3.27197765 -2.11397661
-7.39090483 5.00258172
-3.55536141
0.59902206 2 0.34962852 0.41940397
-0.47555941
0.29487420 1 -17.88838894
#
Fm GTH-PBE-q40
6 12 10 12
0.22000000 2 163.79147600 -17.49470258
4
0.16722316 3 14.00235465 22.69632840 -18.01552322
-58.60308468 46.51588094
-36.92083590
0.20302705 3 5.74975378 5.38216141 -5.92530072
-16.23298131 14.02182072
-9.96538247
0.44045308 2 2.45856295 -1.58020240
1.79178110
0.22281579 1 -0.48883806
#
Md GTH-PBE-q23
4 6 0 13
0.43500000 2 38.62992726 -1.08247653
4
0.44976970 3 -2.00304598 1.79624795 1.05832457
-0.59758109 -2.73258229
2.16891995
0.43071097 3 -0.04514858 1.16684513 -0.22635812
-1.75748152 0.53566107
-0.38069717
0.58425155 2 0.37529137 0.43167387
-0.48947216
0.29044722 1 -18.06344708
#
Md GTH-PBE-q41
6 12 10 13
0.21750000 2 164.84178560 -17.72713303
4
0.16451875 3 15.18118318 24.04917018 -19.32054140
-62.47220814 49.88542339
-39.59532730
0.20313527 3 5.79843419 5.63524451 -5.47750817
-15.78692695 12.96215013
-9.21226895
0.42748516 2 2.72674274 -1.79169651
2.03159289
0.21769826 1 -0.55790731
#
No GTH-PBE-q24
4 6 0 14
0.43000000 2 37.58090142 -0.67005129
4
0.44556594 3 -2.06739131 1.85889273 1.22826091
-0.40205367 -3.17135603
2.51718581
0.44053299 3 -0.24703264 1.14977253 -0.13673728
-1.58807591 0.32357945
-0.22996964
0.58685336 2 0.28132974 0.45492737
-0.51583915
0.28747796 1 -18.24347081
#
No GTH-PBE-q42
6 12 10 14
0.21500000 2 164.49178550 -17.49236577
4
0.16501453 3 13.99527229 25.39710570 -19.88371932
-65.12839436 51.33954253
-40.74949858
0.20043639 3 4.50131504 10.07888376 -9.44399224
-27.64830288 22.34856462
-15.88324359
0.43403789 2 2.62261276 -1.59475356
1.80828056
0.21793802 1 -0.68417292
#
Lr GTH-PBE-q25
4 7 0 14
0.42500000 2 36.54066192 -0.00767878
4
0.43955777 3 -2.32658221 2.05020483 1.43364824
-0.31497401 -3.70166384
2.93810459
0.39882431 3 -0.77935366 3.19652746 -0.87079739
-5.23192716 2.06068274
-1.46453817
0.55846666 2 0.34401143 0.42048558
-0.47678583
0.28431075 1 -18.65156321
#
Lr GTH-PBE-q43
6 13 10 14
0.21250000 2 170.63112790 -19.14775592
4
0.15729110 3 16.72930484 29.90547543 -23.91335183
-77.50287243 61.74400893
-49.00778777
0.18921395 3 9.61249475 0.70562193 -0.89206691
-2.32005848 2.11101562
-1.50031001
0.50058902 2 1.64930176 -0.13507301
0.15315840
0.22891982 1 -0.78476961
#
################################################################################
#
# PBESOL functional
#
################################################################################
#
B GTH-PBESOL-q3
2 1
0.42188166 2 -5.99194495 0.94658199
2
0.37186069 1 6.29208376
0.36287582 0
#
################################################################################
#
# OLYP functional
#
################################################################################
#
H GTH-OLYP-q1 GTH-OLYP
1
0.20000000 2 -4.16025705 0.71696182
0
#
B GTH-OLYP-q3
2 1
0.40824397 2 -5.84551716 0.92100194
2
0.37035120 1 6.31003106
0.35773831 0
#
C GTH-OLYP-q4
2 2
0.33266812 2 -8.65195820 1.32052627
2
0.30204607 1 9.62061855
0.29182215 0
#
N GTH-OLYP-q5
2 3
0.28091145 2 -12.16718730 1.82099926
2
0.25510834 1 13.61560292
0.24679335 0
#
O GTH-OLYP-q6 GTH-OLYP
2 4
0.24340006 2 -16.34721549 2.41772603
2
0.22079018 1 18.31443918
0.22008988 0
#
F GTH-OLYP-q7
2 5
0.21382039 2 -21.28598900 3.12167577
2
0.19453412 1 23.73308173
0.16302766 0
#
P GTH-OLYP-q5
2 3
0.43000000 1 -4.69763642
2
0.39666347 2 10.63544240 -3.29388139
4.25238258
0.44942590 1 2.88712442
#
S GTH-OLYP-q6
2 4
0.42000000 1 -5.70095751
2
0.36360282 2 13.23499116 -4.28266416
5.52889566
0.40854250 1 3.70359686
#
Cl GTH-OLYP-q7
2 5
0.41000000 1 -6.18936120
2
0.33820768 2 15.35745265 -4.99108675
6.44346529
0.37732312 1 4.35487695
#
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