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cp2k/data/GTH_SOC_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 database file for CP2K/Quickstep with spin-orbit coupling parameters
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (26.06.2023, Matthias Krack)
# - 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))
# ((kprj_ppnl(2,i,j),j=i,kprj_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))
# ((kprj_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
# kprj_ppnl: Coefficients of the non-local projector functions (spin-orbit part)
#
################################################################################
#
# BLYP functional
#
################################################################################
#
H GTH-BLYP-q1 GTH-BLYP
1
0.20000000 2 -4.19596147 0.73049821
0 SOC
#
He GTH-BLYP-q2 GTH-BLYP
2
0.20000000 2 -9.14737128 1.71197792
0 SOC
#
Li GTH-BLYP-q3 GTH-BLYP
3
0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
0 SOC
#
Be GTH-BLYP-q4 GTH-BLYP
4
0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
0 SOC
#
B GTH-BLYP-q3 GTH-BLYP
2 1
0.42407181 2 -6.10890761 0.98586957
2 SOC
0.37086003 1 6.34339578
0.34936716 1 0.00000000
0.00097157
#
C GTH-BLYP-q4 GTH-BLYP
2 2
0.33806609 2 -9.13626871 1.42925956
2 SOC
0.30232223 1 9.66551228
0.28637912 1 0.00000000
0.00218693
#
N GTH-BLYP-q5 GTH-BLYP
2 3
0.28287094 2 -12.73646720 1.95107926
2 SOC
0.25523449 1 13.67893172
0.24313253 1 0.00000000
0.00427174
#
O GTH-BLYP-q6 GTH-BLYP
2 4
0.24342026 2 -16.99189235 2.56614206
2 SOC
0.22083140 1 18.38885102
0.21720070 1 0.00000000
0.00701707
#
F GTH-BLYP-q7 GTH-BLYP
2 5
0.21384014 2 -21.90241518 3.27597572
2 SOC
0.19459028 1 23.79658295
0.18786326 1 0.00000000
0.01231140
#
Ne GTH-BLYP-q8 GTH-BLYP
2 6
0.19000000 2 -28.61959769 4.15549516
2 SOC
0.17823784 2 27.95784886 0.83365601
-1.07624528
0.15276372 1 0.33116999
0.02536097
#
Na GTH-BLYP-q1
1
0.69776697 1 -1.37447347
2 SOC
0.73364610 2 1.58066758 -0.03315581
0.04280397
0.89412359 1 0.32941028
0.00216182
#
Na GTH-BLYP-q9 GTH-BLYP
3 6
0.18000000 2 -8.89736724 3.95542446
2 SOC
0.14032741 1 38.64061548
0.14772823 1 -7.58510197
0.03191433
#
Na GTH-BLYP-q9_old
3 6
0.23396502 2 -2.68948346 -0.50947770
2 SOC
0.14977690 1 32.85715860
0.12319901 1 -13.99900802
0.06643935
#
Mg GTH-BLYP-q10 GTH-BLYP
4 6
0.20098403 2 -19.33029317 2.86005812
2 SOC
0.14107967 1 40.67473040
0.10456134 1 -10.73617094
0.09867203
#
Mg GTH-BLYP-q2
2
0.61697665 1 -3.24611921
2 SOC
0.60092845 2 3.64729616 -0.76401307
0.98633664
0.70217751 1 0.94952736
0.00434516
#
Al GTH-BLYP-q3 GTH-BLYP
2 1
0.45000000 1 -7.66683204
2 SOC
0.49773601 2 6.46303151 -1.58386957
2.04476682
0.56545785 2 1.81826715 0.00000000
0.00000000
0.01317681 -0.01235619
0.01462004
#
Si GTH-BLYP-q4 GTH-BLYP
2 2
0.44000000 1 -6.25958674
2 SOC
0.44465247 2 8.31460936 -2.33277947
3.01160535
0.50279207 2 2.33241791 0.00000000
0.00000000
0.01834255 -0.01561572
0.01847676
#
P GTH-BLYP-q5 GTH-BLYP
2 3
0.43000000 1 -5.92953335
2 SOC
0.40286945 2 10.41483915 -3.13168757
4.04299126
0.45245811 2 2.95358263 0.00000000
0.00000000
0.02544443 -0.02019126
0.02389063
#
S GTH-BLYP-q6 GTH-BLYP
2 4
0.42000000 1 -5.98880045
2 SOC
0.36973266 2 12.55648450 -3.91290459
5.05153810
0.41287571 2 3.58772114 0.00000000
0.00000000
0.03413380 -0.02540045
0.03005422
#
Cl GTH-BLYP-q7 GTH-BLYP
2 5
0.41000000 1 -6.35705212
2 SOC
0.34311864 2 14.68134781 -4.64034312
5.99065720
0.38113517 2 4.22292428 0.00000000
0.00000000
0.04439771 -0.03122323
0.03694382
#
Ar GTH-BLYP-q8 GTH-BLYP
2 6
0.40000000 1 -7.10000000
2 SOC
0.32154985 2 16.80099893 -5.32871056
6.87933576
0.35544413 2 4.87719604 0.00000000
0.00000000
0.05618134 -0.03790428
0.04484895
#
K GTH-BLYP-q9 GTH-BLYP
3 6
0.40000000 2 -2.88013377 -1.21143500
2 SOC
0.30634684 2 17.51002284 -5.61037883
7.24296793
0.32105825 2 6.90321066 -2.19925814
2.60219733
0.08354010 -0.05991894
0.07089704
#
Ca GTH-BLYP-q10 GTH-BLYP
4 6
0.39000000 2 -4.03561119 -1.61257448
3 SOC
0.28936507 2 20.42566030 -7.23674813
9.34260166
0.31177925 2 7.53169389 -2.08537690
2.46745122
0.14689663 -0.16976881
0.20087317
0.69141876 1 0.05522276
0.00045770
#
Sc GTH-BLYP-q11 GTH-BLYP
4 6 1
0.37687548 2 9.84009747 -1.16586015
3 SOC
0.35998897 2 3.30610316 2.54796421
-3.28940766
0.22099375 2 -0.43488219 6.46425824
-7.64861350
0.32060060 -0.40741217
0.48205658
0.23338021 1 -10.13403863
0.00602522
#
Ti GTH-BLYP-q12 GTH-BLYP
4 6 2
0.38000000 2 8.71144218 -0.70028677
3 SOC
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087502
-10.49616087
0.20121752 -0.06088315
0.07203791
0.24331694 1 -9.40665268
0.00584456
#
V GTH-BLYP-q13 GTH-BLYP
4 6 3
0.37500000 2 7.09567441 -0.32225919
3 SOC
0.32984260 2 1.99203993 4.73916314
-6.11823331
0.24621323 2 -5.54974480 8.76420181
-10.36994343
0.18318383 -0.05165400
0.06111784
0.24115328 1 -9.44436162
0.00654286
#
Cr GTH-BLYP-q14 GTH-BLYP
3 6 5
0.37000000 2 5.81498098 -0.67571792
3 SOC
0.31671447 2 2.60698311 5.06715750
-6.54167220
0.23961307 2 -4.66668172 7.57290229
-8.96037883
0.22512531 -0.11572588
0.13692871
0.22092939 1 -11.18989241
0.00890546
#
Mn GTH-BLYP-q15 GTH-BLYP
4 6 5
0.36500000 2 6.17870291 -0.44450988
3 SOC
0.29784355 2 1.69433567 6.39053422
-8.25014420
0.24582549 2 -6.53742440 7.84591162
-9.28340782
0.16127112 -0.00826880
0.00978378
0.22244655 1 -11.66961579
0.00954300
#
Fe GTH-BLYP-q16 GTH-BLYP
4 6 6
0.36000000 2 7.01102510 -0.22274667
3 SOC
0.27620533 2 0.61149598 7.99235733
-10.31808895
0.24713005 2 -8.71055592 8.68416924
-10.27524761
0.12320011 0.05927722
-0.07013775
0.22353398 1 -12.41150401
0.01032322
#
Co GTH-BLYP-q17 GTH-BLYP
4 6 7
0.35500000 2 3.43297847 0.61491331
3 SOC
0.27555403 2 0.19362864 9.18128009
-11.85298162
0.24312795 2 -8.92204873 9.23263048
-10.92419570
0.11254274 0.08837579
-0.10456764
0.22362456 1 -11.75878279
0.01134240
#
Ni GTH-BLYP-q18 GTH-BLYP
4 6 8
0.35000000 2 4.07602942 0.23312841
3 SOC
0.25714683 2 0.09878517 10.14864210
-13.10184061
0.24975271 2 -8.34861501 7.26677120
-8.59815964
0.06319936 0.14853671
-0.17575101
0.21247761 1 -13.67293293
0.01389591
#
Cu GTH-BLYP-q11 GTH-BLYP
1 0 10
0.53000000 0
3 SOC
0.43078178 3 10.29852604 -6.05837033 1.70054574
10.58726032 -4.39079021
3.48508169
0.55080544 2 2.74458701 -0.86295510
1.02106225
0.09860631 -0.13039301
0.15428309
0.26558610 1 -12.66158247
0.01049591
#
Cu GTH-BLYP-q19
3 6 10
0.34500000 2 0.00729001 1.26270041
3 SOC
0.25025136 2 0.78207556 10.69795592
-13.81100171
0.22145058 2 -13.10305990 14.86802590
-17.59208548
0.13673156 0.19670360
-0.23274283
0.21548515 1 -12.45211713
0.01482908
#
Zn GTH-BLYP-q12 GTH-BLYP
2 0 10
0.51000000 0
3 SOC
0.39855016 3 11.95945993 -8.66522085 2.80807710
15.75408976 -7.25042390
5.75484556
0.54556247 2 2.51050004 -0.44032483
0.52099937
0.09865412 -0.10272221
0.12154255
0.25168465 1 -14.32309848
0.01276596
#
Zn GTH-BLYP-q20
4 6 10
0.34000000 2 0.69029187 1.23803712
3 SOC
0.24511603 2 -1.58948215 12.87573398
-16.62250109
0.23151219 2 -10.91449266 9.54377070
-11.29234178
0.02258322 0.27627630
-0.32689453
0.20860634 1 -14.24182139
0.01732202
#
Ga GTH-BLYP-q13 GTH-BLYP
2 1 10
0.49000000 0
3 SOC
0.39467346 3 12.48450375 -7.17987436 1.92607131
12.40193316 -4.97309473
3.94727157
0.58027448 2 1.59145844 0.32153951
-0.38045068
0.07392145 -0.04600991
0.05443966
0.23867979 1 -16.11979876
0.01549823
#
Ga GTH-BLYP-q3
2 1
0.56000000 0
3 SOC
0.57532960 3 2.06609505 1.21904266 -0.87326380
-2.99414098 2.25475743
-1.78965823
0.67710486 2 0.14524752 0.72041368
-0.85240496
0.03602389 -0.00400132
0.00473443
0.94154174 1 0.10030959
0.00111860
#
Ge GTH-BLYP-q4 GTH-BLYP
2 2
0.54000000 0
3 SOC
0.42737427 3 7.55651469 -0.07090242 -1.72596317
-2.71574467 4.45641774
-3.53717192
0.57489897 2 0.80056266 0.71307408
-0.84372063
0.07276265 -0.02664803
0.03153038
0.78547258 1 0.21870790
0.00244567
#
As GTH-BLYP-q5 GTH-BLYP
2 3
0.52000000 0
3 SOC
0.45698284 3 5.57976394 0.11777254 -0.99243898
-1.76624582 2.56246643
-2.03389468
0.55494716 2 1.00097684 0.68325082
-0.80843328
0.07972863 -0.03099930
0.03667887
0.68498074 1 0.34818137
0.00382359
#
Se GTH-BLYP-q6 GTH-BLYP
2 4
0.51000000 0
3 SOC
0.43367514 3 6.43369922 -0.22063995 -1.17545323
-1.62702987 3.03500718
-2.40896227
0.47248310 2 2.23970327 0.40191857
-0.47555647
0.15331399 -0.08979642
0.10624855
0.60911821 1 0.49494679
0.00563899
#
Br GTH-BLYP-q7 GTH-BLYP
2 5
0.50000000 0
3 SOC
0.43612268 3 6.23128313 0.21889262 -1.12467641
-2.11187548 2.90390201
-2.30490077
0.45379296 2 2.46574310 0.49636818
-0.58731075
0.17381301 -0.09789674
0.11583298
0.53315603 1 0.74724056
0.00922547
#
Kr GTH-BLYP-q8 GTH-BLYP
2 6
0.50000000 0
3 SOC
0.42362066 3 6.37382917 0.49858632 -1.41991709
-2.95316749 3.66621015
-2.90996409
0.43391338 2 2.63230352 0.64517712
-0.76338386
0.20138044 -0.10962778
0.12971333
0.51315369 1 0.70954468
0.00935579
#
Rb GTH-BLYP-q9
3 6
0.49000000 2 5.75447985 -0.48374192
3 SOC
0.25518839 2 30.72215135 -12.19094908
15.73844759
0.33800292 2 4.39362252 0.00000000
0.00000000
0.52109682 -0.60072219
0.71078408
0.58372659 1 0.18537105
0.00517045
#
Sr GTH-BLYP-q10 GTH-BLYP
4 6
0.48000000 2 6.75494554 -1.12140847
3 SOC
0.27574829 2 20.90591056 -7.66251431
9.89226343
0.27951874 2 11.83709620 -11.14034857
13.18143819
1.40018315 -2.46700888
2.91900428
0.53145306 1 0.32212393
0.00723386
#
Y GTH-BLYP-q11 GTH-BLYP
4 6 1
0.47500000 2 12.12173196 -2.23590662
3 SOC
0.24768420 2 22.15257967 -7.66355161
9.89360259
0.29467778 2 5.85308697 -5.77308732
6.83080904
1.30982337 -2.64191848
3.12596010
0.45213814 2 1.12663777 -1.27929123
1.45057990
0.01194217 0.00148803
-0.00168727
#
Zr GTH-BLYP-q12 GTH-BLYP
4 6 2
0.47000000 2 7.68287419 -1.83482397
3 SOC
0.26098833 2 22.58608773 -8.39346102
10.83591158
0.28950143 2 8.50003567 -5.29014738
6.25938680
1.00471258 -1.39881333
1.65509826
0.57680903 2 0.04082300 0.26426022
-0.29964293
-0.00243928 0.01088738
-0.01234513
#
Mo GTH-BLYP-q14 GTH-BLYP
3 6 5
0.43000000 2 28.10289595 -4.36588317
3 SOC
0.34238035 2 -0.06850864 2.98011244
-3.84730862
0.41442576 2 -0.15765657 -0.95307240
1.12769047
0.17840261 0.05046622
-0.05971244
0.42539061 2 1.13742343 -2.64549690
2.99971152
0.00021638 0.02328616
-0.02640403
#
Ru GTH-BLYP-q16 GTH-BLYP
3 6 7
0.43000000 2 26.85974124 -5.05749455
3 SOC
0.33894617 2 -0.50446833 3.70095133
-4.77790762
0.42823486 2 0.15024145 -1.32523126
1.56803477
-0.17985594 0.51895455
-0.61403530
0.43752832 2 1.52972881 -2.96335285
3.36012630
-0.01539633 0.04229415
-0.04795706
#
Rh GTH-BLYP-q17 GTH-BLYP
3 6 8
0.42000000 2 27.21859006 -5.26666561
3 SOC
0.33775970 2 -0.37805742 3.85156484
-4.97234883
0.40476998 2 -0.26519119 -0.79135076
0.93633885
-0.04835942 0.40590578
-0.48027419
0.43219447 2 1.68856873 -3.13689837
3.55690842
-0.02151269 0.05113252
-0.05797883
#
Pd GTH-BLYP-q18 GTH-BLYP
2 6 10
0.41000000 2 26.65379780 -4.86862194
3 SOC
0.33643267 2 -0.66218232 4.36901475
-5.64037379
0.41121734 2 -0.16335747 -0.94666822
1.12011294
-0.34640095 0.76889888
-0.90977342
0.44038158 2 1.64374463 -3.09751466
3.51225149
-0.03155798 0.06254070
-0.07091449
#
Ag GTH-BLYP-q11 GTH-BLYP
1 0 10
0.57000000 1 0.27329871
3 SOC
0.53113691 3 9.45447859 -4.73986410 0.59512748
7.08711317 -1.53661256
1.21964841
0.62572123 2 3.90619533 -1.71774975
2.03246891
0.25589684 -0.42619674
0.50428278
0.40832785 2 -2.77610164 -0.36178338
0.41022380
-0.05040151 0.09143388
-0.10367628
#
Ag GTH-BLYP-q19
3 6 10
0.40000000 2 24.37631116 -4.16834876
3 SOC
0.31731325 2 0.69929536 4.25162666
-5.48882642
0.41393281 2 -0.30767006 -0.44941724
0.53175765
-0.17144814 0.56284103
-0.66596249
0.45569543 2 1.75618266 -3.09368795
3.50791241
-0.03336154 0.06201267
-0.07031576
#
In GTH-BLYP-q13 GTH-BLYP
2 1 10
0.53000000 1 3.57797710
3 SOC
0.47995615 3 11.20107941 -6.26219645 1.21444270
10.05975207 -3.13567758
2.48886692
0.56617182 2 4.78019859 -2.24059762
2.65111085
0.34511108 -0.57126278
0.67592724
0.37728287 2 -4.24415179 -0.59846912
0.67860020
-0.07872456 0.13536773
-0.15349258
#
In GTH-BLYP-q3
2 1
0.61000000 1 3.20683546
3 SOC
0.72668632 3 0.70288050 1.01907230 -0.54239646
-2.19782459 1.40046163
-1.11158196
0.85226033 2 0.01176733 0.48673996
-0.57591849
0.06279077 0.00256869
-0.00303932
1.06121328 1 0.15160282
0.00295816
#
Sb GTH-BLYP-q5 GTH-BLYP
2 3
0.59000000 1 7.71520811
3 SOC
0.56281517 3 1.46135468 1.28119333 -0.94856576
-3.19685579 2.44918625
-1.94398132
0.64746318 2 0.46086693 0.43857096
-0.51892416
0.20656798 -0.05839219
0.06909057
0.85920174 1 0.31255771
0.00827495
#
Te GTH-BLYP-q6 GTH-BLYP
2 4
0.57500000 1 8.54112001
3 SOC
0.57657850 3 1.45132840 0.97095302 -0.49085149
-2.05186498 1.26737311
-1.00594622
0.60434855 2 0.70106128 0.40189978
-0.47553423
0.26458681 -0.09794098
0.11588533
0.79625711 1 0.38178821
0.01038440
#
I GTH-BLYP-q7 GTH-BLYP
2 5
0.56000000 1 13.73638610
3 SOC
0.58939001 3 0.21393489 0.88456526 -0.02067022
-1.17558896 0.05337028
-0.04236135
0.54232717 2 0.28721066 0.46932671
-0.55531485
0.40188521 -0.20801232
0.24612350
0.77040507 1 0.30709615
0.01171001
#
Xe GTH-BLYP-q8
2 6
0.56000000 1 8.59949070
3 SOC
0.49592925 3 2.81672987 1.44752782 -1.40786958
-4.15865041 3.63510361
-2.88527404
0.48311258 2 2.11273917 0.00000000
0.00000000
0.60477974 -0.44942572
0.53176769
0.69721940 1 0.50983839
0.01549055
#
Cs GTH-BLYP-q9
3 6
0.54000000 2 33.07782844 -2.80842052
4 SOC
0.45607453 2 -3.56881717 2.63732767
-3.40477539
0.36820141 3 -5.01061387 0.77988492 0.00000000
-0.92277228 0.00000000
0.00000000
1.57437238 -4.51408532 0.71637516
6.53379317 -1.69525304
1.20482534
0.75684499 1 0.20052308
0.01094188
0.58463791 1 -1.70870691
0.00200941
#
Ba GTH-BLYP-q10 GTH-BLYP
4 6
0.54000000 2 24.53545105 -2.47807384
4 SOC
0.48569784 2 0.09387924 1.15171729
-1.48686063
0.39622579 3 0.84537359 -1.74106987 0.00000000
2.06006165 0.00000000
0.00000000
1.36342030 -2.06088251 0.55122185
3.35616939 -1.30442898
0.92706460
0.66014281 1 0.42755776
0.01819811
0.30049122 1 -19.65179380
0.00609554
#
Ba GTH-BLYP-q2
2
1.20000000 0
3 SOC
1.03638675 3 1.42164527 -0.44534139 -0.07451309
0.45373771 0.19239197
-0.15270639
1.25440147 2 0.73041014 -0.29211206
0.34563165
0.08616271 -0.10792940
0.12770379
0.87881774 1 -0.85472852
0.00643586
#
Ce GTH-BLYP-q12 GTH-BLYP
4 6 1 1
0.52864798 2 19.13548995 -0.59690386
4 SOC
0.52094620 2 -0.55473220 1.70057992
-2.19543924
0.45984533 3 -0.92453341 1.99827739 0.00000000
-2.36439369 0.00000000
0.00000000
0.71156537 -0.31578226 0.11098421
0.55841040 -0.26263659
0.18665722
0.67639660 1 0.10451755
0.01512306
0.30436847 1 -17.54504586
0.00795063
#
Gd GTH-BLYP-q18 GTH-BLYP
4 6 1 7
0.52166157 2 18.16996137 -0.54313383
4 SOC
0.45763555 2 -2.89847533 3.94756205
-5.09628069
0.45903313 3 -3.22259659 2.93618073 -0.30453227
-3.98113568 0.72065489
-0.51217326
0.59368030 -0.26004061 0.29188596
0.79362981 -0.69072824
0.49090423
0.48380572 1 -0.84857548
0.05010468
0.27560057 1 -22.19038178
0.01468493
#
W GTH-BLYP-q14 GTH-BLYP
4 6 4
0.54000000 2 6.68380890 -0.31709158
3 SOC
0.39238521 3 -1.92936041 4.30955402 2.23540296
-1.92772713 -5.77178561
4.58121281
0.39242369 3 -5.22265341 6.11414396 0.00000000
-7.23435270 0.00000000
0.00000000
0.29105938 1.69959972 -1.52790172
-4.55471685 3.61567538
-2.56967970
0.37281208 2 -6.46250589 7.70934709
-8.74157793
0.14792529 0.02425254
-0.02749979
#
Au GTH-BLYP-q11 GTH-BLYP
1 0 10
0.59000000 1 10.81589381
3 SOC
0.52572747 2 6.71867015 -2.66620610
3.44205728
0.60526597 2 4.32132354 -4.09465015
4.84485539
1.22308608 -2.50209180
2.96051494
0.43903160 2 -7.45153985 3.06802476
-3.47881309
-0.13007124 0.27589874
-0.31283977
#
Au GTH-BLYP-q19
3 6 10
0.49000000 2 9.10574107 -0.31170627
3 SOC
0.28881911 3 -5.84394846 25.76364500 -14.96878334
-57.60745060 38.64923240
-30.67687719
0.35793393 3 -6.87735522 7.88320706 0.00000000
-9.32753639 0.00000000
0.00000000
0.67624200 1.56654531 -1.38797606
-4.16432987 3.28455083
-2.33434772
0.33407191 2 -8.71118504 9.49731666
-10.76894486
0.18654363 0.03506514
-0.03976013
#
Pb GTH-BLYP-q4
2 2
0.61750000 1 5.33520808
3 SOC
0.62372070 3 0.77431309 2.33644883 -1.62011026
-5.65145200 4.18310671
-3.32023802
0.81430558 2 0.08023553 0.61572271
-0.72853293
0.28141709 0.01630303
-0.01929000
0.95575855 1 0.39678153
0.02834363
#
Bi GTH-BLYP-q15
2 3 10
0.51000000 1 13.61415171
3 SOC
0.47534187 2 10.01031001 -4.17527106
5.39025176
0.54300464 3 5.84572146 -3.45677684 0.00000000
4.09011352 0.00000000
0.00000000
1.72170626 -2.48209866 1.23864533
4.99901431 -2.93116983
2.08319797
0.39904006 2 -5.95513083 0.85300728
-0.96721934
-0.16917488 0.34986026
-0.39670425
#
Bi GTH-BLYP-q5 GTH-BLYP
2 3
0.60500000 1 8.13212850
3 SOC
0.59003694 3 0.58526544 2.28713930 -1.46002100
-5.32740847 3.76975801
-2.99215266
0.77185023 2 0.16538598 0.48986468
-0.57961570
0.33618913 0.01018503
-0.01205109
0.93145569 1 0.39528270
0.02468322
#
################################################################################
#
# BP functional
#
################################################################################
#
H GTH-BP-q1 GTH-BP
1
0.20000000 2 -4.18576872 0.72693955
0 SOC
#
He GTH-BP-q2 GTH-BP
2
0.20000000 2 -9.13007508 1.70547521
0 SOC
#
Li GTH-BP-q3 GTH-BP
3
0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183
0 SOC
#
Be GTH-BP-q4 GTH-BP
4
0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913
0 SOC
#
B GTH-BP-q3 GTH-BP
2 1
0.41689069 2 -5.92229378 0.92456157
2 SOC
0.37107711 1 6.29599634
0.35853552 1 0.00000000
0.00089671
#
C GTH-BP-q4 GTH-BP
2 2
0.33679692 2 -8.86848685 1.35447596
2 SOC
0.30241022 1 9.62271161
0.28961690 1 0.00000000
0.00211120
#
N GTH-BP-q5 GTH-BP
2 3
0.28309178 2 -12.45088915 1.87519554
2 SOC
0.25528977 1 13.63656889
0.24443710 1 0.00000000
0.00420024
#
O GTH-BP-q6 GTH-BP
2 4
0.24401839 2 -16.70590802 2.49292672
2 SOC
0.22086487 1 18.34759371
0.21290362 1 0.00000000
0.00740576
#
F GTH-BP-q7 GTH-BP
2 5
0.21448854 2 -21.61832219 3.20543202
2 SOC
0.19461036 1 23.75712327
0.18640875 1 0.00000000
0.01256622
#
Ne GTH-BP-q8 GTH-BP
2 6
0.19000000 2 -27.05603079 4.33563519
2 SOC
0.17609718 2 28.15075707 0.83365601
-1.07624528
0.19349680 1 -0.24066336
0.01330998
#
Na GTH-BP-q1
1
0.75473588 1 -2.13985326
2 SOC
0.72207334 2 2.08932802 -0.33891173
0.43753317
0.87531990 1 0.49722485
0.00229808
#
Na GTH-BP-q9 GTH-BP
3 6
0.18000000 2 -8.85742877 3.94154982
2 SOC
0.14021499 1 38.68824949
0.14800365 1 -7.53706805
0.03171192
#
Na GTH-BP-q9_old
3 6
0.21033221 2 1.69258850 0.50357981
2 SOC
0.13173054 1 40.12933608
0.14067337 1 -12.69190352
0.03635239
#
Mg GTH-BP-q10 GTH-BP
4 6
0.20344528 2 -19.14863290 2.82311627
2 SOC
0.14101308 1 40.61528144
0.10485644 1 -10.81236006
0.09788317
#
Al GTH-BP-q3 GTH-BP
2 1
0.45000000 1 -7.51792352
2 SOC
0.48626591 2 6.97775636 -1.91568248
2.47313545
0.56192765 2 1.85584177 0.00000000
0.00000000
0.01323920 -0.01256116
0.01486256
#
Si GTH-BP-q4 GTH-BP
2 2
0.44000000 1 -6.31784112
2 SOC
0.43603553 2 8.90462481 -2.69406309
3.47802049
0.49841919 2 2.41937486 0.00000000
0.00000000
0.01872733 -0.01623667
0.01921149
#
P GTH-BP-q5 GTH-BP
2 3
0.43000000 1 -5.89229627
2 SOC
0.39681575 2 10.93288778 -3.45803253
4.46430080
0.44912129 2 3.03004831 0.00000000
0.00000000
0.02592002 -0.02088332
0.02470948
#
S GTH-BP-q6 GTH-BP
2 4
0.42000000 1 -6.03304243
2 SOC
0.36545997 2 13.05126503 -4.21706733
5.44421051
0.41024550 2 3.67822896 0.00000000
0.00000000
0.03472626 -0.02624780
0.03105681
#
Cl GTH-BP-q7 GTH-BP
2 5
0.41000000 1 -6.39460178
2 SOC
0.34001772 2 15.11347341 -4.90811514
6.33634940
0.37914105 2 4.30633607 0.00000000
0.00000000
0.04504521 -0.03215038
0.03804084
#
Ar GTH-BP-q8 GTH-BP
2 6
0.40000000 1 -7.10000000
2 SOC
0.31922565 2 17.15805529 -5.55332249
7.16930851
0.35391145 2 4.94347383 0.00000000
0.00000000
0.05681598 -0.03876196
0.04586377
#
K GTH-BP-q9 GTH-BP
3 6
0.40000000 2 -3.20803677 -1.13958016
2 SOC
0.30531669 2 17.82113209 -5.62459155
7.26131647
0.31728644 2 7.27073764 -2.45836276
2.90877405
0.08865531 -0.06881746
0.08142592
#
Ca GTH-BP-q10 GTH-BP
4 6
0.39000000 2 -5.15066460 -1.27635919
3 SOC
0.29180561 2 20.37501847 -6.39225402
8.25236446
0.30585091 2 8.08679088 -2.35194765
2.78286199
0.15728531 -0.18975832
0.22452508
0.69084590 1 0.05057463
0.00045683
#
Sc GTH-BP-q11 GTH-BP
4 6 1
0.38500000 2 8.15113811 -0.54578786
3 SOC
0.36408582 2 2.63374349 3.01189542
-3.88834027
0.24337293 2 -2.59643301 7.97785436
-9.43952457
0.21406395 -0.12072126
0.14283933
0.25316272 1 -8.16168667
0.00481122
#
Ti GTH-BP-q12 GTH-BP
4 6 2
0.38000000 2 8.75240544 -0.72051287
3 SOC
0.33725619 2 2.57793688 3.67192953
-4.74044064
0.24244686 2 -4.63571761 8.84700754
-10.46792049
0.20224084 -0.06926716
0.08195800
0.24327738 1 -9.40815808
0.00583168
#
V GTH-BP-q13 GTH-BP
4 6 3
0.37500000 2 7.15179161 -0.34356487
3 SOC
0.32978741 2 1.96706044 4.72624160
-6.10155167
0.24617385 2 -5.58236403 8.79691014
-10.40864444
0.17603798 -0.03539841
0.04188397
0.24115908 1 -9.44742960
0.00652758
#
Cr GTH-BP-q14 GTH-BP
3 6 5
0.37000000 2 5.65864275 -0.68098927
3 SOC
0.31450745 2 2.82535174 5.00194988
-6.45748952
0.24079099 2 -4.43722064 7.25268232
-8.58148945
0.16393091 0.00849326
-0.01004936
0.22035720 1 -11.18549799
0.00894304
#
Mn GTH-BP-q15 GTH-BP
4 6 5
0.36500000 2 6.08697327 -0.45767880
3 SOC
0.29664936 2 1.82641604 6.37301365
-8.22752524
0.24691092 2 -6.51555304 7.91051030
-9.35984202
0.16696062 -0.01974191
0.02335894
0.22235797 1 -11.61828411
0.00954509
#
Fe GTH-BP-q16 GTH-BP
4 6 6
0.36000000 2 6.76627078 -0.22960467
3 SOC
0.27801949 2 0.64092335 7.90310889
-10.20286971
0.25211093 2 -7.91342590 7.66613465
-9.07069285
0.10854545 0.06334195
-0.07494721
0.22286543 1 -12.38774903
0.01037542
#
Co GTH-BP-q17 GTH-BP
4 6 7
0.35500000 2 3.11870813 0.60978675
3 SOC
0.27344715 2 0.60869990 9.05959793
-11.69589063
0.24486485 2 -8.73194160 9.19441838
-10.87898254
0.02925728 0.21093380
-0.24958023
0.22321373 1 -11.65940289
0.01138097
#
Ni GTH-BP-q18 GTH-BP
4 6 8
0.35000000 2 1.98092026 0.67873534
3 SOC
0.26151729 2 0.64051423 9.97129765
-12.87288991
0.22299669 2 -11.03584887 12.32415881
-14.58214136
0.19014350 0.06109536
-0.07228901
0.21531615 1 -12.60737765
0.01349958
#
Cu GTH-BP-q11 GTH-BP
1 0 10
0.53000000 0
3 SOC
0.42826021 3 9.92997278 -6.73378071 2.06123370
12.04587038 -5.32208253
4.22427205
0.56179993 2 2.52706517 -0.76026621
0.89955911
0.09134356 -0.11282255
0.13349344
0.26481830 1 -12.79028986
0.01047246
#
Zn GTH-BP-q12 GTH-BP
2 0 10
0.51000000 0
3 SOC
0.39853504 3 11.71430184 -8.95271466 3.10389577
16.60639177 -8.01422441
6.36109342
0.54277993 2 2.59454952 -0.56410898
0.66746275
0.10059374 -0.10802690
0.12781915
0.25119891 1 -14.42369639
0.01274218
#
Ga GTH-BP-q13 GTH-BP
2 1 10
0.49000000 0
3 SOC
0.39614555 3 12.22933993 -7.15254431 2.02087227
12.52084398 -5.21786976
4.14155572
0.57682875 2 1.65710194 0.27257669
-0.32251709
0.07542069 -0.04799375
0.05678697
0.23837295 1 -16.19719645
0.01547408
#
Ge GTH-BP-q4 GTH-BP
2 2
0.54000000 0
3 SOC
0.42652691 3 7.46008807 -0.10148543 -1.79977798
-2.79632198 4.64700676
-3.68844727
0.57081829 2 0.83232240 0.67204801
-0.79517793
0.07420422 -0.02934849
0.03472561
0.80229340 1 0.20140599
0.00223781
#
As GTH-BP-q5 GTH-BP
2 3
0.52000000 0
3 SOC
0.45615688 3 5.51837021 0.17312741 -1.14220882
-2.08130930 2.94917048
-2.34083150
0.55642685 2 0.96871581 0.69251828
-0.81939868
0.07812831 -0.03056611
0.03616631
0.70085191 1 0.31310326
0.00341659
#
Se GTH-BP-q6 GTH-BP
2 4
0.51000000 0
3 SOC
0.43378134 3 6.42760223 -0.11666018 -1.25092543
-1.88402272 3.22987558
-2.56363426
0.47287696 2 2.19350862 0.46354749
-0.54847679
0.15174716 -0.08868825
0.10493735
0.61779280 1 0.45787624
0.00521157
#
Br GTH-BP-q7 GTH-BP
2 5
0.50000000 0
3 SOC
0.43844329 3 6.02809057 0.36950836 -1.26583607
-2.53591576 3.26837467
-2.59419197
0.45265302 2 2.45444938 0.55326441
-0.65463128
0.17469218 -0.09868258
0.11676281
0.57270080 1 0.53453193
0.00627263
#
Kr GTH-BP-q8 GTH-BP
2 6
0.50000000 0
3 SOC
0.42201160 3 6.43640090 0.55484448 -1.49019203
-3.14009866 3.84765927
-3.05398486
0.43381353 2 2.58759250 0.72129118
-0.85344324
0.20057344 -0.10865660
0.12856423
0.54760510 1 0.52878835
0.00672510
#
Zr GTH-BP-q12 GTH-BP
4 6 2
0.47000000 2 7.71710396 -1.87349588
3 SOC
0.26012850 2 23.33316266 -8.48756302
10.95739674
0.28909449 2 8.57471103 -5.33803887
6.31605277
0.99836616 -1.38922136
1.64374888
0.57923104 2 0.03180631 0.27415481
-0.31086233
-0.00249429 0.01082010
-0.01226884
#
Ru GTH-BP-q16 GTH-BP
3 6 7
0.43000000 2 14.95348689 -0.02426473
3 SOC
0.35723814 2 -1.36117090 5.92761103
-7.65251293
0.36153743 2 -4.67111662 4.55280704
-5.38695393
0.26125760 0.04040413
-0.04780681
0.47093469 2 0.51873585 -2.29176040
2.59861204
-0.02452836 0.04787320
-0.05428310
#
Te GTH-BP-q6 GTH-BP
2 4
0.57500000 1 8.45045608
3 SOC
0.57841719 3 1.43632249 1.01620377 -0.52198665
-2.16092478 1.34776374
-1.06975431
0.60416533 2 0.67900355 0.42745229
-0.50576837
0.26232651 -0.10115664
0.11969015
0.80633893 1 0.35636810
0.00968443
#
Cs GTH-BP-q1
1
1.20000000 0
3 SOC
1.15311277 3 0.93256439 0.00814108 -0.14921814
-0.25321342 0.38527959
-0.30580619
1.29745832 2 0.63229903 -0.43114835
0.51014161
0.09182444 -0.15037295
0.17792367
1.01147944 1 -0.69777439
0.00402818
#
Cs GTH-BP-q9 GTH-BP
3 6
0.54000000 2 33.18925821 -2.80669630
4 SOC
0.44888547 2 -3.15382781 3.31288554
-4.27691685
0.36087547 3 -5.24766705 3.25354824 0.00000000
-3.84965020 0.00000000
0.00000000
0.59992584 -5.39456390 0.42887031
7.09693775 -1.01489239
0.72128942
0.76171895 1 0.18517971
0.01064246
0.33862935 1 -16.82118432
0.00541103
#
Au GTH-BP-q11
1 0 10
0.59000000 1 10.62376865
3 SOC
0.53803750 2 6.00785520 -2.34452337
3.02676666
0.60560054 2 4.37533897 -4.26458410
5.04592396
1.28088214 -2.50839829
2.96797689
0.43922932 2 -7.29174553 2.89836819
-3.28644061
-0.12553595 0.26743662
-0.30324462
#
################################################################################
#
# HCTH120 functional
#
################################################################################
#
H GTH-HCTH120-q1 GTH-HCTH120
1
0.20000000 2 -4.17956174 0.72571934
0 SOC
#
C GTH-HCTH120-q4 GTH-HCTH120
2 2
0.33476327 2 -8.73799634 1.35592059
2 SOC
0.30224259 1 9.60562026
0.29150776 1 0.00000000
0.00207043
#
N GTH-HCTH120-q5 GTH-HCTH120
2 3
0.28289705 2 -12.19488993 1.83989918
2 SOC
0.25526540 1 13.60420273
0.24618482 1 0.00000000
0.00411058
#
O GTH-HCTH120-q6 GTH-HCTH120
2 4
0.24476117 2 -16.35853832 2.42680904
2 SOC
0.22092765 1 18.29885210
0.21259318 1 0.00000000
0.00742552
#
F GTH-HCTH120-q7 GTH-HCTH120
2 5
0.21555878 2 -21.21402136 3.11524496
2 SOC
0.19472662 1 23.68789289
0.18667491 1 0.00000000
0.01250039
#
P GTH-HCTH120-q5 GTH-HCTH120
2 3
0.43000000 1 -5.55967117
2 SOC
0.39982658 2 10.60103244 -3.26897992
4.22023493
0.45131904 2 2.95015425 0.00000000
0.00000000
0.02475754 -0.01949602
0.02306800
#
Ar GTH-HCTH120-q8 GTH-HCTH120
2 6
0.40000000 1 -7.01660399
2 SOC
0.31726372 2 17.43470209 -5.68655497
7.34131090
0.35199759 2 4.99753699 0.00000000
0.00000000
0.05686243 -0.03873012
0.04582610
#
################################################################################
#
# HCTH407 functional
#
################################################################################
#
H GTH-HCTH407-q1 GTH-HCTH407
1
0.20000000 2 -4.17855435 0.72595112
0 SOC
#
C GTH-HCTH407-q4 GTH-HCTH407
2 2
0.33895449 2 -8.64070432 1.35762517
2 SOC
0.30236220 1 9.59681173
0.29159277 1 0.00000000
0.00206854
#
N GTH-HCTH407-q5 GTH-HCTH407
2 3
0.28580927 2 -12.16723704 1.85814414
2 SOC
0.25533910 1 13.60665370
0.24645801 1 0.00000000
0.00409901
#
O GTH-HCTH407-q6 GTH-HCTH407
2 4
0.24634413 2 -16.39807931 2.45634724
2 SOC
0.22101140 1 18.29754812
0.21441275 1 0.00000000
0.00725266
#
################################################################################
#
# PADE functional
#
################################################################################
#
H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA
1
0.20000000 2 -4.18023680 0.72507482
0 SOC
#
He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA
2
0.20000000 2 -9.11202340 1.69836797
0 SOC
#
Li GTH-PADE-q1 GTH-LDA-q1
1
0.78755305 2 -1.89261247 0.28605968
2 SOC
0.66637518 1 1.85881111
1.07930561 1 -0.00589504
0.00001876
#
Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
3
0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998
0 SOC
#
Be GTH-PADE-q2 GTH-LDA-q2
2
0.73900865 2 -2.59295078 0.35483893
2 SOC
0.52879656 1 3.06166591
0.65815348 1 0.09246196
0.00012877
#
Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
4
0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943
0 SOC
#
B GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
2 1
0.43392956 2 -5.57864173 0.80425145
2 SOC
0.37384326 1 6.23392822
0.36039317 1 0.00000000
0.00087786
#
C GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.34883045 2 -8.51377110 1.22843203
2 SOC
0.30455321 1 9.52284179
0.23267730 1 0.00000000
0.00410365
#
N GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.28917923 2 -12.23481988 1.76640728
2 SOC
0.25660487 1 13.55224272
0.27013369 1 0.00000000
0.00313068
#
O GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.24762086 2 -16.58031797 2.39570092
2 SOC
0.22178614 1 18.26691718
0.25682890 1 0.00000000
0.00447578
#
F GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.21852465 2 -21.30736112 3.07286942
2 SOC
0.19556721 1 23.58494211
0.17426832 1 0.00000000
0.01510589
#
Ne GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.19000000 2 -27.69285182 4.00590585
2 SOC
0.17948804 2 28.50609828 0.41682800
-1.07624528
0.21491271 1 -0.00008991
0.01033644
#
Na GTH-PADE-q1 GTH-LDA-q1
1
0.88550938 1 -1.23886713
2 SOC
0.66110390 2 1.84727135 -0.22540903
0.58200362
0.85711928 1 0.47113258
0.00262341
#
Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.18000000 2 -8.85370596 3.96307828
2 SOC
0.14013284 1 38.78472127
0.14830373 1 -7.64734059
0.03137689
#
Na GTH-PADE-q9_old GTH-LDA-q9_old
3 6
0.24631780 2 -7.54559253 1.12599671
2 SOC
0.14125125 1 36.55698653
0.13966840 1 -10.39208332
0.03838599
#
Mg GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.21094954 2 -19.41900751 2.87133099
2 SOC
0.14154696 1 40.31662629
0.10546902 1 -10.89111329
0.09627735
#
Mg GTH-PADE-q2 GTH-LDA-q2
2
0.65181169 1 -2.86429746
2 SOC
0.55647814 2 2.97095712 -0.51508390
1.32994091
0.67756881 1 1.04988101
0.00515157
#
Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA
2 1
0.45000000 1 -8.49135116
2 SOC
0.46010427 2 5.08833953 -1.03784325
2.67969975
0.53674439 2 2.19343827 0.00000000
0.00000000
0.00615404 -0.00166789
0.00394694
#
Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.44000000 1 -7.33610297
2 SOC
0.42273813 2 5.90692831 -1.26189397
3.25819622
0.48427842 2 2.72701346 0.00000000
0.00000000
0.00037280 -0.00610073
0.01443697
#
P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.43000000 1 -6.65421981
2 SOC
0.38980284 2 6.84213556 -1.49369090
3.85669332
0.44079585 2 3.28260592 0.00000000
0.00000000
0.00254425 -0.00756218
0.01789537
#
S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.42000000 1 -6.55449184
2 SOC
0.36175665 2 7.90530250 -1.73188130
4.47169830
0.40528502 2 3.86657900 0.00000000
0.00000000
0.00537161 -0.00932309
0.02206245
#
Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.41000000 1 -6.86475431
2 SOC
0.33820832 2 9.06223968 -1.96193036
5.06568240
0.37613709 2 4.46587640 0.00000000
0.00000000
0.01002014 -0.01089588
0.02578435
#
Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.40000000 1 -7.10000000
2 SOC
0.31738081 2 10.24948699 -2.16984522
5.60251627
0.35161921 2 4.97880101 0.00000000
0.00000000
0.01639467 -0.01232694
0.02917087
#
K GTH-PADE-q1 GTH-LDA-q1
1
0.95000000 0
3 SOC
0.95536395 3 0.91461200 -0.11136800 -0.07324712
0.28755094 0.18912326
-0.30022386
1.08641063 2 0.31546177 -0.02881726
0.06819410
-0.00434261 -0.00433626
0.01026146
0.72060608 1 -1.52951361
0.00035395
#
K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.40000000 2 -4.98934751 -0.75604821
2 SOC
0.29482550 2 11.23870466 -2.73733893
7.06777871
0.32235865 2 5.25670239 -0.39677748
0.93894690
0.01579489 -0.02067379
0.04892313
#
Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.39000000 2 -4.92814602 -1.23285409
3 SOC
0.28190948 2 12.35233956 -2.96571964
7.65745518
0.31034528 2 5.72242348 -0.39028860
0.92359141
0.02170091 -0.02394376
0.05666128
0.90433011 1 0.01680633
0.00037106
#
Ca GTH-PADE-q2 GTH-LDA-q2
2
0.80000000 0
3 SOC
0.66973721 3 1.64501442 -0.59004546 0.07221571
1.52349082 -0.18646017
0.29599634
0.94647402 2 0.58547893 -0.05338365
0.12632878
-0.00336201 -0.00540007
0.01277891
0.52654998 1 -3.03232095
0.00081449
#
Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.38500000 2 7.42503638 -0.48985155
3 SOC
0.35970653 2 6.11958455 0.99282105
-2.56345293
0.24323416 2 6.37661838 2.54239924
-6.01641469
0.08305262 -0.03930672
0.09301668
0.25294463 1 -8.02089177
0.00481191
#
Sc GTH-PADE-q3 GTH-LDA-q3
2 0 1
0.75000000 0
3 SOC
0.59707941 3 1.83576833 -0.67169514 0.34607449
1.73430939 -0.89356049
1.41848330
0.84799438 2 0.78412669 -0.10426371
0.24673297
-0.00846271 -0.00883730
0.02091287
0.45465318 1 -3.85924078
0.00142986
#
Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.38000000 2 7.54878947 -0.58837666
3 SOC
0.33423466 2 6.92573970 1.21689330
-3.14200499
0.24241582 2 5.07908650 2.65559321
-6.28428053
0.12239544 -0.02427591
0.05744728
0.24294750 1 -9.12589591
0.00582242
#
Ti GTH-PADE-q4 GTH-LDA-q4
2 0 2
0.72000000 0
3 SOC
0.52841076 3 1.86661330 -0.55779994 0.89250253
1.44023325 -2.30443161
3.65817177
0.79114554 2 0.96791577 -0.11016023
0.26068669
-0.00933253 -0.01068729
0.02529075
0.40871178 1 -4.82645635
0.00200953
#
V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 3
0.37500000 2 4.94129058 -0.09644336
3 SOC
0.32665112 2 7.65939048 1.50745391
-3.89222925
0.24640748 2 4.25623049 2.51062024
-5.94121187
0.15640785 -0.00339312
0.00802959
0.24079150 1 -8.82851757
0.00654774
#
V GTH-PADE-q5 GTH-LDA-q5
2 0 3
0.69000000 0
3 SOC
0.51470421 3 2.20866978 -0.73461318 0.75055919
1.89676307 -1.93793550
3.07637723
0.74350381 2 1.11575121 -0.12113126
0.28664887
-0.01097329 -0.01302199
0.03081565
0.37488959 1 -5.84163317
0.00271707
#
Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
3 6 5
0.37000000 2 5.11336166 -0.64681932
3 SOC
0.30601140 2 8.61783515 1.60252229
-4.13769475
0.24108964 2 3.16158758 2.12679104
-5.03290619
0.16978070 -0.00017378
0.00041123
0.21957702 1 -11.15786828
0.00900712
#
Cr GTH-PADE-q6 GTH-LDA-q6
1 0 5
0.66000000 0
3 SOC
0.49857767 3 2.40075556 -0.80261251 0.72025801
2.07233658 -1.85969818
2.95217934
0.71976824 2 1.14555658 -0.11757619
0.27823604
-0.01317649 -0.01505450
0.03562545
0.35434060 1 -6.61587832
0.00351409
#
Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 5
0.36500000 2 6.74868332 -0.57656900
3 SOC
0.28075266 2 9.37953150 2.15929667
-5.57528002
0.25453567 2 0.37117568 1.78710271
-4.22905690
0.16418798 0.01664776
-0.03939579
0.22142210 1 -12.11538453
0.00958994
#
Mn GTH-PADE-q7 GTH-LDA-q7
2 0 5
0.64000000 0
3 SOC
0.48124608 3 2.79903057 -0.96286281 0.62594958
2.48610107 -1.61619487
2.56562982
0.66930432 2 1.36877564 -0.13385695
0.31676337
-0.01368526 -0.01814464
0.04293805
0.32776314 1 -7.99541784
0.00453641
#
Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 6
0.36000000 2 5.39250667 -0.03006638
3 SOC
0.26926810 2 10.19372276 2.64717717
-6.83498206
0.24768563 2 0.14561261 2.21217195
-5.23495429
0.20145020 0.03204342
-0.07582857
0.22302105 1 -12.02694100
0.01032228
#
Fe GTH-PADE-q8 GTH-LDA-q8
2 0 6
0.61000000 0
3 SOC
0.45448200 3 3.01664046 -1.00040646 0.79478164
2.58303836 -2.05211737
3.25763534
0.63890282 2 1.49964199 -0.13812935
0.32687369
-0.01490858 -0.02104142
0.04979310
0.30873177 1 -9.14535371
0.00572210
#
Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 7
0.35500000 2 3.41839094 0.48207820
3 SOC
0.25914047 2 11.19522589 3.03867482
-7.84582466
0.25142451 2 -0.55146375 1.96043558
-4.63923731
0.20791470 0.04574353
-0.10824895
0.22166454 1 -12.07535366
0.01147529
#
Co GTH-PADE-q9 GTH-LDA-q9
2 0 7
0.58000000 0
3 SOC
0.44045735 3 3.33497825 -1.11276628 0.75413362
2.87315017 -1.94716465
3.09102805
0.61004847 2 1.63400481 -0.15047260
0.35608316
-0.01752129 -0.02483306
0.05876575
0.29166058 1 -10.35880017
0.00713682
#
Ni GTH-PADE-q10 GTH-LDA-q10
2 0 8
0.56000000 0
3 SOC
0.42539870 3 3.61965071 -1.19635099 0.74622158
3.08896496 -1.92673583
3.05859831
0.58408076 2 1.74222007 -0.16325873
0.38634067
-0.02038398 -0.02906079
0.06877038
0.27811348 1 -11.60842823
0.00870832
#
Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
4 6 8
0.35000000 2 3.61031072 0.44963832
3 SOC
0.24510489 2 12.16113071 3.51625420
-9.07892931
0.23474136 2 -0.82062357 2.54774737
-6.02907069
0.26957208 0.06061531
-0.14344200
0.21494950 1 -13.39506212
0.01353850
#
Cu GTH-PADE-q1 GTH-LDA-q1
1
0.58000000 0
3 SOC
0.84328288 3 0.97578662 0.31838619 -0.03250652
-0.82206962 0.08393147
-0.13323707
1.08954266 2 0.02457986 0.10522210
-0.24900093
0.01079247 0.00284563
-0.00673399
1.29160225 1 -0.06529209
-0.00073000
#
Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.53000000 0
3 SOC
0.42373431 3 3.88805001 -1.26901549 0.55872509
3.27658391 -1.44262198
2.29009139
0.57217697 2 1.75127242 -0.15844220
0.37494269
-0.02406730 -0.03231927
0.07648136
0.26614275 1 -12.67695749
0.01048914
#
Cu GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.34500000 2 0.38158866 1.38680111
3 SOC
0.25131927 2 0.03400360 11.19862293
-14.45736004
0.22038147 2 -14.27160096 16.04403507
-18.98355830
0.13410535 0.21399818
-0.25320605
0.21773897 1 -12.50830997
0.01450302
#
Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.51000000 0
3 SOC
0.40086620 3 4.27870973 -1.40486350 0.69522313
3.62734196 -1.79505840
2.84956686
0.53961806 2 2.02388400 -0.18244417
0.43174171
-0.02575928 -0.03841864
0.09091511
0.25215059 1 -14.33836841
0.01276688
#
Zn GTH-PADE-q2 GTH-LDA-q2
2
0.57000000 0
3 SOC
0.64071219 3 2.08855724 0.08453570 -0.22965773
-0.21827024 0.59297371
-0.94131659
0.96760483 2 0.16354600 0.09596150
-0.22708635
0.01213948 0.00206035
-0.00487568
1.33035200 1 0.01048578
0.00022546
#
Zn GTH-PADE-q20 GTH-LDA-q20
4 6 10
0.34000000 2 -0.62164886 1.27422289
3 SOC
0.23892824 2 0.30844368 12.35877752
-15.95511318
0.23960139 2 -9.43744220 8.39596370
-9.93423822
0.06195779 0.19739272
-0.23355822
0.20656246 1 -14.03217427
0.01770736
#
Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.49000000 0
3 SOC
0.39530156 3 12.45703651 -7.08541671 1.84712738
12.15158654 -4.76926238
3.78548466
0.58085441 2 1.57898606 0.32869270
-0.38891444
0.07436967 -0.04610490
0.05455205
0.23908100 1 -16.13575103
0.01550429
#
Ga GTH-PADE-q3 GTH-LDA-q3
2 1
0.56000000 0
3 SOC
0.61079074 3 2.36932516 0.09644314 -0.13462450
-0.24901512 0.34759896
-0.55179624
0.70459583 2 0.74630529 0.21683799
-0.51313234
0.02960710 0.00036899
-0.00087320
0.98257967 1 0.07543656
0.00148617
#
Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.54000000 0
3 SOC
0.49374254 3 3.82689099 -0.42611775 -0.32795553
1.10023129 0.84677753
-1.34421765
0.60106438 2 1.36251781 0.26511216
-0.62736987
0.04398121 -0.00414190
0.00980152
0.78836851 1 0.19120485
0.00291785
#
As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.52000000 0
3 SOC
0.45640025 3 4.56076106 -0.65545935 -0.33517391
1.69238876 0.86541531
-1.37380421
0.55056168 2 1.81224664 0.27329186
-0.64672658
0.05246616 -0.00868894
0.02056179
0.68528272 1 0.31237276
0.00427335
#
Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.51000000 0
3 SOC
0.43253108 3 5.14513084 -0.79473967 -0.33405137
2.05200900 0.86251693
-1.36920317
0.47247252 2 2.85880607 0.24960384
-0.59067050
0.06219585 -0.02742836
0.06490734
0.61342013 1 0.43482888
0.00578395
#
Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.50000000 0
3 SOC
0.42820734 3 5.39883713 -0.70499608 -0.32301656
1.82029205 0.83402517
-1.32397392
0.45532308 2 3.10882269 0.26715405
-0.63220188
0.07400663 -0.02906775
0.06878684
0.55784727 1 0.55590294
0.00714446
#
Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.50000000 0
3 SOC
0.41075893 3 5.91119429 -0.76196004 -0.35573234
1.96737236 0.91849694
-1.45806869
0.43025641 2 3.52435692 0.29208431
-0.69119763
0.08701098 -0.03634480
0.08600750
0.51712005 1 0.62922850
0.00926681
#
Rb GTH-PADE-q1 GTH-LDA-q1
1
1.09620685 2 0.84733274 -0.74812032
3 SOC
0.95569909 3 0.88746022 -0.34976454 -0.00164684
0.90308815 0.00425212
-0.00675003
1.15668058 2 0.46173448 -0.14203355
0.33611273
-0.04344330 -0.02445691
0.05787561
0.66432256 1 -1.36293829
0.00370757
#
Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.49000000 2 4.50415106 -0.74101810
3 SOC
0.28230077 2 9.53632920 -3.67415744
9.48663373
0.30188614 2 2.20959243 -2.31371511
5.47524928
-0.86737860 -0.52295274
1.23753204
0.51489528 1 0.44937574
0.00868497
#
Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.48000000 2 5.57145509 -1.07996304
3 SOC
0.27544056 2 9.99513531 -3.61608019
9.33667892
0.30224313 2 3.16912572 -1.71111259
4.04923144
-0.57626460 -0.41837761
0.99006212
0.50204544 1 0.43872821
0.00899140
#
Sr GTH-PADE-q2 GTH-LDA-q2
2
1.01000000 2 0.68474888 -0.06212465
3 SOC
0.83756431 3 1.20039504 -0.35889978 -0.07706135
0.92667525 0.19897155
-0.31585755
1.17417825 2 0.43998339 -0.00771915
0.01826685
0.00402188 -0.00938423
0.02220714
0.74317548 1 -1.38699026
0.00284555
#
Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.47500000 2 6.89262113 -1.44841137
3 SOC
0.25929613 2 11.06849407 -4.05874563
10.47963616
0.28851147 2 3.01907548 -1.80967899
4.28248210
-0.68452714 -0.49749106
1.17727871
0.50364209 2 0.33991901 -0.00795600
0.01804251
0.01045632 0.00135148
-0.00306487
#
Y GTH-PADE-q3 GTH-LDA-q3
2 0 1
0.90000000 1 -0.34389132
3 SOC
0.78245699 3 1.52065466 -0.57489340 -0.04611453
1.48436836 0.11906721
-0.18901334
0.94986375 2 0.78095000 -0.15582064
0.36873894
-0.04333632 -0.03380154
0.07998905
0.65385060 2 -1.25692979 0.03323415
-0.07536797
0.00919822 0.00514005
-0.01165653
#
Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.47000000 2 6.34261837 -1.73217100
3 SOC
0.26250960 2 11.10177456 -3.71411720
9.58980939
0.28881376 2 3.44681955 -1.78708731
4.22902044
-0.51261281 -0.44782121
1.05973841
0.58825239 2 0.33463695 0.08621617
-0.19551990
0.00756230 0.00237820
-0.00539325
#
Zr GTH-PADE-q4 GTH-LDA-q4
2 0 2
0.75000000 1 -0.78261098
3 SOC
0.64999821 3 1.73987747 -0.92494916 0.29407499
2.38820846 -0.75929835
1.20534876
0.87440769 2 1.01829381 -0.22321509
0.52822332
-0.05748649 -0.04415700
0.10449452
0.63066761 2 -1.17391057 -0.09356197
0.21217861
0.00938027 0.00527960
-0.01197300
#
Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
3 6 4
0.46000000 2 13.50539360 0.75243372
3 SOC
0.39370802 2 3.22202457 1.78131738
-4.59934171
0.40362557 2 -0.82203677 0.94968536
-2.24736575
0.24682052 0.03662021
-0.08665924
0.51364405 2 -1.48984771 -0.36326930
0.82381733
0.01406431 0.00531597
-0.01205549
#
Nb GTH-PADE-q5 GTH-LDA-q5
1 0 4
0.72400000 1 4.02105754
3 SOC
0.69970828 2 1.53265135 -0.55316427
1.42826399
0.84667164 2 0.60967518 -0.25218878
0.59678759
-0.08081558 -0.05292491
0.12524320
0.51607226 2 -2.69682993 0.74741000
-1.69496657
0.02565344 0.01390823
-0.03154090
#
Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
3 6 5
0.43000000 2 16.23745228 1.49653613
3 SOC
0.37625527 2 3.36242551 2.04852792
-5.28927635
0.36173435 2 -0.37957075 1.71892268
-4.06771350
0.37868133 0.05263679
-0.12456138
0.52582812 2 -1.54321130 -0.47376044
1.07438769
0.01445963 0.00651263
-0.01476925
#
Mo GTH-PADE-q6 GTH-LDA-q6
1 0 5
0.69900000 1 7.99586821
3 SOC
0.67812595 2 1.28960728 -0.38656751
0.99811301
0.80077140 2 0.30141226 -0.31338933
0.74161451
-0.10412389 -0.06503729
0.15390632
0.45338393 2 -2.80970771 3.00775463
-6.82094635
0.06897223 0.03333236
-0.07559069
#
Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
3 6 6
0.43000001 2 14.91001129 1.04638147
3 SOC
0.36972111 2 3.91740844 2.04044213
-5.26839892
0.35777235 2 -0.27000007 1.57949660
-3.73777116
0.34079130 0.02786799
-0.06594771
0.51048733 2 -1.58670910 -0.49930056
1.13230724
0.01578982 0.00726905
-0.01648465
#
Tc GTH-PADE-q7 GTH-LDA-q7
1 0 6
0.67300000 1 13.31538067
3 SOC
0.67761188 2 0.81921767 -0.13495786
0.34845968
0.78427538 2 0.02867266 -0.27820911
0.65836292
-0.08075975 -0.05944302
0.14066787
0.51988975 2 -5.98422427 -0.31829379
0.72182246
0.02602474 0.01842157
-0.04177619
#
Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
3 6 7
0.43000000 2 13.58257130 0.59622675
3 SOC
0.36408374 2 4.48063220 2.04055059
-5.26867898
0.36405317 2 -0.32037214 1.29296495
-3.05971353
0.33732182 0.04372298
-0.10346747
0.49585036 2 -1.59787017 -0.51393501
1.16549505
0.01777313 0.00869809
-0.01972541
#
Ru GTH-PADE-q8 GTH-LDA-q8
1 0 7
0.64721429 1 8.68772333
3 SOC
0.62565612 2 1.63786602 -0.51484914
1.32933477
0.74642487 2 0.63901157 -0.27483407
0.65037612
-0.09545431 -0.06941124
0.16425697
0.44035802 2 -4.88336495 1.35098513
-3.06374629
0.04665238 0.02725483
-0.06180814
#
Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
3 6 8
0.42000000 2 15.22501231 0.41591145
3 SOC
0.35005185 2 4.71529244 2.24847003
-5.80552464
0.35025339 2 -0.50469386 1.42536937
-3.37303956
0.38962932 0.05191608
-0.12285587
0.49694980 2 -1.68559431 -0.61192127
1.38770701
0.01887482 0.01007017
-0.02283699
#
Rh GTH-PADE-q9 GTH-LDA-q9
1 0 8
0.62142857 1 5.39796233
3 SOC
0.59807881 2 2.24211131 -0.83330981
2.15159669
0.70958567 2 1.15527830 -0.29785195
0.70484635
-0.11435695 -0.08194750
0.19392318
0.36920687 2 -1.05305819 4.81701344
-10.92395969
0.13503645 0.05633249
-0.12775008
#
Pd GTH-PADE-q10 GTH-LDA-q10
0 0 10
0.59600000 1 5.20966476
3 SOC
0.58220422 2 2.41107608 -0.89811395
2.31892024
0.68878713 2 1.22725330 -0.32032214
0.75802053
-0.13690890 -0.09330707
0.22080482
0.44283523 2 -4.37713124 -0.18223540
0.41327105
0.03379697 0.02107700
-0.04779814
#
Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
2 6 10
0.41000000 2 15.72025922 0.14076508
3 SOC
0.34215063 2 5.17768606 2.26678707
-5.85281906
0.34311064 2 -0.37256076 1.37706395
-3.25872809
0.40698386 0.04680631
-0.11076394
0.49491624 2 -1.60827298 -0.63789470
1.44660922
0.02037404 0.01178781
-0.02673224
#
Ag GTH-PADE-q1 GTH-LDA-q1
1
0.65000000 1 -2.37606096
3 SOC
1.01270456 3 0.89793134 0.28982424 0.00726736
-0.74832297 -0.01876424
0.02978730
1.23584202 2 0.13008068 0.11726324
-0.27749548
0.01969167 0.00288247
-0.00682116
1.01615913 1 -0.03884235
0.00945505
#
Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.57000000 1 1.01705324
3 SOC
0.49890039 3 2.99028401 -1.51526425 0.53817162
3.91239548 -1.38955314
2.20584723
0.63000853 2 1.81396786 -0.55123072
1.30444997
-0.20186901 -0.13510134
0.31970813
0.38765955 2 -3.42007573 0.44975502
-1.01994852
0.04519317 0.02273792
-0.05156476
#
Ag GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.40000000 2 26.10213544 -5.21734352
3 SOC
0.30814467 2 1.55692822 3.68811443
-4.76133525
0.42100419 2 0.24550848 -0.89060050
1.05377272
-0.26670728 0.68349949
-0.80872750
0.44722234 2 1.87011922 -3.09368795
3.50791241
-0.03218230 0.06201267
-0.07031576
#
Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.55000000 1 2.38271306
3 SOC
0.49150479 3 3.20793247 -1.60378823 0.38651363
4.14096341 -0.99797390
1.58423446
0.59856481 2 1.94014994 -0.64058146
1.51589242
-0.24140932 -0.15923958
0.37682962
0.37787436 2 -4.19007193 0.33960669
-0.77015558
0.04932879 0.02594377
-0.05883495
#
Cd GTH-PADE-q2 GTH-LDA-q2
2
0.62500000 1 -1.79683799
3 SOC
0.82846467 3 1.48529241 0.16450606 -0.09953846
-0.42475283 0.25700719
-0.40798627
0.97287254 2 0.46920843 0.18936149
-0.44811107
0.03771366 0.00084877
-0.00200856
1.24094900 1 0.06541164
0.00310866
#
In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.53000000 1 2.39540385
3 SOC
0.47408054 3 3.55441064 -1.84126870 0.38183068
4.75413535 -0.98588258
1.56504008
0.55981945 2 2.22366425 -0.86006177
2.03527762
-0.30648842 -0.20259839
0.47943530
0.36048751 2 -4.56641372 0.34120718
-0.77378515
0.05876513 0.03237261
-0.07341418
#
In GTH-PADE-q3 GTH-LDA-q3
2 1
0.61000000 1 2.86577676
3 SOC
0.77060197 3 1.25619360 0.15385620 -0.06790534
-0.39725499 0.17533083
-0.27832906
0.85813160 2 0.49445864 0.16091263
-0.38078878
0.06636653 0.00235065
-0.00556265
1.08869090 1 0.12920778
0.00444800
#
Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.60500000 1 4.61091234
3 SOC
0.66354369 3 1.64879146 0.05498623 -0.14066273
-0.14197384 0.36318961
-0.57654563
0.74586492 2 0.76935544 0.18807652
-0.44507028
0.10393057 -0.00213712
0.00505735
0.94445897 1 0.22511508
0.00706571
#
Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.59000000 1 6.68022783
3 SOC
0.59768356 3 1.95147672 -0.01453812 -0.19191821
0.03753727 0.49553069
-0.78663058
0.67212205 2 0.97031285 0.19722998
-0.46673132
0.13922153 -0.00993605
0.02351298
0.85655729 1 0.30010262
0.00943232
#
Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.57500000 1 9.38708481
3 SOC
0.55645602 3 2.04689031 0.01136047 -0.21497109
-0.02933260 0.55505297
-0.88111927
0.61526187 2 1.03347754 0.20333245
-0.48117240
0.17299713 -0.02139985
0.05064130
0.80510072 1 0.31741073
0.01080862
#
I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.56000000 1 14.66182521
3 SOC
0.55283008 3 1.33805374 0.32333643 -0.11404312
-0.83485108 0.29445806
-0.46743768
0.56225147 2 0.67449617 0.24415947
-0.57778676
0.21396743 -0.03943200
0.09331314
0.79432495 1 0.22434543
0.01018039
#
Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.56000000 1 12.73427972
3 SOC
0.50737118 3 2.23645069 0.15629453 -0.27630331
-0.40355073 0.71341207
-1.13250655
0.54102371 2 1.13004299 0.31810091
-0.75276413
0.23660318 -0.04583840
0.10847345
0.72982111 1 0.28013078
0.01336223
#
Cs GTH-PADE-q1 GTH-LDA-q1
1
1.20000000 0
3 SOC
1.22473727 3 0.61152657 -0.09288578 -0.07173455
0.23983005 0.18521782
-0.29402418
1.28047759 2 0.24489277 -0.09604275
0.22727863
-0.10762747 -0.05837136
0.13813185
1.10752212 1 -0.54216260
0.00325918
#
Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA
3 6
0.54000000 2 35.23443810 -3.31807009
4 SOC
0.45682103 2 -0.28237849 1.07705949
-2.78095565
0.36246700 3 -2.69673321 0.96809883 0.00000000
-2.29093996 0.00000000
0.00000000
-2.74852756 -0.76700684 0.35818758
1.81506946 -0.84762652
1.20482534
0.76146205 1 0.18375440
0.01084084
0.33350703 1 -17.94825944
0.00475984
#
Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA
4 6
0.54000000 2 24.47865325 -2.50084994
4 SOC
0.51477613 2 1.04672903 0.37847454
-0.97721707
0.37519011 3 -0.20243912 -0.28749217 0.00000000
0.68033065 0.00000000
0.00000000
-0.41508327 -0.25344615 0.27561093
0.59976305 -0.65221449
0.92706460
0.66540319 1 0.37841850
0.01766026
0.30492043 1 -18.79520777
0.00615085
#
Ba GTH-PADE-q2 GTH-LDA-q2
2
1.20000000 0
3 SOC
1.01618684 3 0.92259259 -0.29570030 -0.08135711
0.76349489 0.21006316
-0.33346493
1.24987991 2 0.44716820 -0.06384326
0.15108073
-0.04101721 -0.03752472
0.08879970
0.93715823 1 -0.71893382
0.00532055
#
La GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
4 6 1
0.53500000 2 19.90930823 -1.47483023
4 SOC
0.55177542 2 1.29327192 0.43447877
-1.12181937
0.47630806 3 1.17252682 0.35023609 0.00887640
-0.82880986 -0.02100539
0.02985728
0.52462281 0.01305818 0.04223862
-0.03090129 -0.09995482
0.14207685
0.62667220 1 0.32837704
0.02089998
0.29931017 1 -18.26943896
0.00719271
#
Ce GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 1 1
0.53500000 2 18.26801534 -0.63048034
4 SOC
0.52642558 2 -0.68453554 1.78656499
-2.30644548
0.49085089 3 -1.02722427 1.53667473 0.00000000
-1.81821806 0.00000000
0.00000000
0.55905862 -0.30893198 0.22367871
0.73792420 -0.52932045
0.37619085
0.69222809 1 0.06340682
0.01403180
0.30390134 1 -17.54564801
0.00781271
#
Pr GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 0 3
0.53208333 2 18.42473909 -0.65766893
4 SOC
0.52684996 2 1.01262106 0.66537143
-1.71798165
0.45889736 3 1.11706004 0.78265878 0.00000000
-1.85210872 0.00000000
0.00000000
0.31427984 -0.14831690 -0.04912915
0.35098185 0.11626078
-0.16525431
0.74760989 1 0.01757109
0.01090482
0.30077296 1 -17.89711891
0.00854696
#
Nd GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
4 6 0 4
0.52916670 2 17.81503043 -0.59479767
4 SOC
0.50299986 2 1.52910988 0.83413680
-2.15373194
0.46701290 3 0.72155346 0.69619548 0.00000000
-1.64749920 0.00000000
0.00000000
-0.21439589 -0.46502350 -0.24754787
1.10044645 0.58580517
-0.83266969
0.32528958 1 -0.54324017
0.61141305
0.29474281 1 -18.52022760
0.00959761
#
Pm GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 0 5
0.52625000 2 18.25172292 -0.49210744
4 SOC
0.48987856 2 1.30897757 0.97124774
-2.50775088
0.47226016 3 0.16051238 0.66146221 0.00000000
-1.56530527 0.00000000
0.00000000
-0.33995543 -0.57428953 -0.34066424
1.35901707 0.80615873
-1.14588259
0.47370914 1 -0.42995241
0.06404352
0.29152653 1 -19.30505668
0.01061852
#
Sm GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 0 6
0.52333337 2 17.20679172 -0.53280292
4 SOC
0.47967676 2 1.72363519 1.02996853
-2.65936731
0.49059775 3 -0.08240311 0.46948681 0.00000000
-1.11100858 0.00000000
0.00000000
-0.24029994 -0.50745883 -0.31336038
1.20086678 0.74154601
-1.05404138
0.47084026 1 -0.41063034
0.06335216
0.28404049 1 -19.98429201
0.01192432
#
Eu GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 0 7
0.52041668 2 17.37351625 -0.64846778
4 SOC
0.46904261 2 1.76363790 1.12972280
-2.91693172
0.44590722 3 0.51804594 0.90228057 0.00000000
-2.13518554 0.00000000
0.00000000
0.25225840 -0.24692195 -0.14287549
0.58432399 0.33810512
-0.48058621
0.49003840 1 -0.42611996
0.05102753
0.27840129 1 -20.94652763
0.01326718
#
Gd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
4 6 0 8
0.51750004 2 17.51255640 -0.71953420
4 SOC
0.46201372 2 1.55185591 1.18850339
-3.06870256
0.45695327 3 -0.05834713 0.71741382 0.00000000
-1.69771095 0.00000000
0.00000000
0.53553977 -0.00930685 -0.01614340
0.02202404 0.03820226
-0.05430110
0.48236813 1 -0.56260077
0.05312761
0.27338980 1 -21.92349011
0.01466612
#
Tb GTH-PADE-q19 GTH-LDA-q19 GTH-PADE GTH-LDA
4 6 0 9
0.51458335 2 17.60361623 -0.82808004
4 SOC
0.44869439 2 1.71848088 1.33046245
-3.43523929
0.42422013 3 0.56239978 1.17553634 0.00000000
-2.78182671 0.00000000
0.00000000
-0.00872499 -0.48343103 -0.25579926
1.14400661 0.60533153
-0.86042467
0.48280866 1 -0.62580219
0.05175355
0.26825995 1 -22.91169709
0.01619671
#
Dy GTH-PADE-q20 GTH-LDA-q20 GTH-PADE GTH-LDA
4 6 0 10
0.51166666 2 16.99433138 -0.95529792
4 SOC
0.44059045 2 1.94031950 1.37870375
-3.55979777
0.43464206 3 0.01431536 0.86469335 0.00000000
-2.04623793 0.00000000
0.00000000
-0.12437116 -0.56093057 -0.32468735
1.32740399 0.76835051
-1.09214158
0.46722880 1 -0.66892417
0.05828571
0.26167045 1 -23.92235817
0.01793827
#
Ho GTH-PADE-q21 GTH-LDA-q21 GTH-PADE GTH-LDA
4 6 0 11
0.50875002 2 16.78157003 -1.17351448
4 SOC
0.43221176 2 2.05279689 1.42314101
-3.67453429
0.42013792 3 0.25329464 0.99529117 0.00000000
-2.35528878 0.00000000
0.00000000
0.89594677 0.11627162 0.06116207
-0.27514887 -0.14473587
0.20572910
0.44713057 1 -0.74286267
0.06948258
0.25499226 1 -25.19721081
0.01983007
#
Er GTH-PADE-q22 GTH-LDA-q22 GTH-PADE GTH-LDA
4 6 0 12
0.50583333 2 17.10529281 -1.43095318
4 SOC
0.41994801 2 2.14450257 1.54307528
-3.98420323
0.41445530 3 0.05408736 0.96959342 0.00000000
-2.29447680 0.00000000
0.00000000
1.25513474 0.37692191 0.22288650
-0.89196004 -0.52744572
0.74971696
0.41838497 1 -0.99900632
0.09186175
0.24912591 1 -26.69680936
0.02178337
#
Tm GTH-PADE-q23 GTH-LDA-q23 GTH-PADE GTH-LDA
4 6 0 13
0.50291669 2 17.24729254 -1.62769708
4 SOC
0.41337286 2 1.94719583 1.59627195
-4.12155644
0.40992301 3 -0.09449281 0.93984837 0.00000000
-2.22408718 0.00000000
0.00000000
2.04536983 0.99188883 0.56567230
-2.34723738 -1.33862499
1.90273579
0.39287009 1 -1.35330770
0.11929895
0.24391696 1 -28.10415875
0.02383347
#
Yb GTH-PADE-q24 GTH-LDA-q24 GTH-PADE GTH-LDA
4 6 0 14
0.50000000 2 17.35714421 -1.77391642
4 SOC
0.40230918 2 2.12077095 1.86019003
-4.80298999
0.41435774 3 -0.92321216 0.70931244 0.00000000
-1.67853959 0.00000000
0.00000000
-0.34946961 -0.87654953 -0.53937986
2.07429479 1.27640570
-1.81429663
0.44402468 1 -0.88996733
0.07007567
0.23829829 1 -29.93285367
0.02571848
#
Lu GTH-PADE-q25 GTH-LDA-q25 GTH-PADE GTH-LDA
4 6 1 14
0.49700000 2 17.03705292 -1.66161023
4 SOC
0.39120615 2 2.18467779 2.10393860
-5.43234610
0.39389567 3 -0.71981878 1.15101512 0.00000000
-2.72379890 0.00000000
0.00000000
0.15245040 -0.58967098 -0.36827142
1.39541622 0.87148924
-1.23874407
0.43651827 1 -1.17324513
0.07213023
0.23262926 1 -31.85226177
0.02800562
#
Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
4 6 2
0.56000000 2 5.13480056 0.52919062
3 SOC
0.42281035 3 2.56444209 2.32910852 0.27075363
-6.01373234 -0.69908286
1.10975964
0.47268130 3 -1.02527490 0.79129612 0.00000000
-1.87254839 0.00000000
0.00000000
0.60750427 0.14014208 -0.03597879
-0.33163669 0.08514135
-0.12102083
0.42638752 2 1.45936326 2.32948018
-5.28276448
0.22211861 0.05348066
-0.12128275
#
Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
4 6 3
0.55000000 2 4.54623627 0.77942234
3 SOC
0.42185350 3 2.70813558 2.24282880 0.23120613
-5.79095906 -0.59697167
0.94766314
0.46134516 3 -0.72485277 0.93609767 0.00000000
-2.21521141 0.00000000
0.00000000
0.64999172 0.14214268 -0.03012256
-0.33637097 0.07128298
-0.10132239
0.41099434 2 1.34849472 2.37542018
-5.38694662
0.20534356 0.04513357
-0.10235332
#
Ta GTH-PADE-q5 GTH-LDA-q5
2 0 3
0.74400000 1 3.62311645
3 SOC
0.58180113 2 2.00533833 -1.17236605
3.02703613
0.77064628 2 0.51856664 -0.50091380
1.18537841
-0.48563525 -0.29375358
0.69514785
0.53436996 2 -2.20220040 0.73493457
-1.66667495
0.08671559 0.04173012
-0.09463501
#
W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA
4 6 4
0.54000000 2 4.80025094 0.90154434
3 SOC
0.41856963 3 2.69220433 2.33255747 0.29723855
-6.02263750 -0.76746663
1.21831550
0.44955492 3 -0.70208426 1.03602407 0.00000000
-2.45168043 0.00000000
0.00000000
0.71547973 0.16283543 -0.02291919
-0.38533896 0.05423670
-0.07709262
0.39960167 2 1.17743638 2.44891670
-5.55362106
0.20586005 0.04411598
-0.10004563
#
W GTH-PADE-q6 GTH-LDA-q6
2 0 4
0.71900000 1 4.05844991
3 SOC
0.58246289 2 2.16116556 -1.06177835
2.74149991
0.74230741 2 0.60097339 -0.54932611
1.29994284
-0.50979956 -0.31766785
0.75173934
0.53495887 2 -2.51706347 0.34797654
-0.78913661
0.07577234 0.03800751
-0.08619292
#
Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA
4 6 5
0.53000000 2 5.59266028 0.94395680
3 SOC
0.40325199 3 2.76072043 2.47732079 0.21194880
-6.39641476 -0.54724946
0.86873158
0.44095069 3 -0.90054631 1.06118049 0.00000000
-2.51121137 0.00000000
0.00000000
0.78871453 0.20705623 -0.00505749
-0.48998446 0.01196821
-0.01701174
0.39039544 2 0.87525142 2.50135628
-5.67254285
0.20973732 0.04535809
-0.10286248
#
Re GTH-PADE-q7 GTH-LDA-q7
2 0 5
0.69300000 1 8.18081618
3 SOC
0.50981621 2 2.26937936 -1.36659354
3.52852934
0.74583906 2 0.49669329 -0.39123421
0.92582911
-0.37058909 -0.26063064
0.61676466
0.50095420 2 -3.68962967 0.83544051
-1.89460099
0.11155664 0.05802813
-0.13159543
#
Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA
4 6 6
0.52000000 2 5.61307299 0.92195476
3 SOC
0.41057830 3 2.78575826 2.59185074 0.54822025
-6.69212983 -1.41549860
2.24703437
0.42239546 3 -0.59000550 1.27547446 0.00000000
-3.01832347 0.00000000
0.00000000
0.87081735 0.17447632 -0.04147424
-0.41288633 0.09814596
-0.13950571
0.38025200 2 0.88013282 2.52796761
-5.73289168
0.21644008 0.04551632
-0.10322131
#
Os GTH-PADE-q8 GTH-LDA-q8
2 0 6
0.66700000 1 9.44045936
3 SOC
0.51030708 2 2.40236688 -1.17998407
3.04670577
0.71755329 2 0.49952321 -0.44509384
1.05328427
-0.43074635 -0.29654416
0.70175157
0.48758605 2 -4.14203471 0.73468110
-1.66610013
0.11694065 0.06162898
-0.13976139
#
Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA
4 6 7
0.51000000 2 4.90450946 1.31378645
3 SOC
0.40446887 3 3.24327835 2.83328456 0.72142882
-7.31550927 -1.86272120
2.95697824
0.41142571 3 -0.38057445 1.48088044 0.00000000
-3.50440273 0.00000000
0.00000000
0.93012073 0.16052213 -0.07810385
-0.37986468 0.18482745
-0.26271570
0.37642813 2 0.75431547 2.59088743
-5.87558042
0.21951741 0.04945132
-0.11214505
#
Ir GTH-PADE-q9 GTH-LDA-q9
2 0 7
0.64100000 1 10.72001591
3 SOC
0.50996044 2 2.44599887 -1.08871009
2.81103736
0.68497052 2 0.46179182 -0.55134721
1.30472563
-0.56534735 -0.36325582
0.85962018
0.47174528 2 -4.54548411 0.72115617
-1.63542847
0.12719880 0.06700352
-0.15194970
#
Pt GTH-PADE-q10 GTH-LDA-q10
1 0 9
0.61600000 1 11.02741707
3 SOC
0.52013211 2 2.44743006 -1.02260695
2.64035978
0.65897566 2 0.40845297 -0.69628711
1.64771604
-0.76329581 -0.45041788
1.06588325
0.45124318 2 -4.55229454 0.92706936
-2.10239568
0.14691239 0.07465713
-0.16930645
#
Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA
3 6 9
0.50000000 2 5.44583159 1.15638204
3 SOC
0.40994150 3 2.99436565 2.88489700 1.03520925
-7.44877202 -2.67289879
4.24309529
0.39865199 3 -0.22518140 1.59606293 0.00000000
-3.77697426 0.00000000
0.00000000
1.01705973 0.14714667 -0.09867767
-0.34821257 0.23351399
-0.33191927
0.36796397 2 0.63206655 2.53790667
-5.75543134
0.22647170 0.05042175
-0.11434578
#
Au GTH-PADE-q1 GTH-LDA-q1
1
0.65000000 2 -1.96371223 -1.69812291
2 SOC
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
0.03934865 -0.05618995 -0.04561301
0.13296969 0.10794007
-0.15342717
#
Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
1 0 10
0.59000000 1 11.60442790
3 SOC
0.52117975 2 2.53861359 -1.04613664
2.70111320
0.63061306 2 0.39485270 -0.86959213
2.05783056
-0.96005489 -0.54790119
1.29657086
0.44070643 2 -4.71906966 0.72777081
-1.65042907
0.14848354 0.07473921
-0.16949260
#
Au GTH-PADE-q19 GTH-LDA-q19
3 6 10
0.49000000 2 9.07322639 -0.34013367
3 SOC
0.28803780 3 -5.90182040 26.42537412 -15.50837777
-59.33938963 40.04245923
-31.78271670
0.35586747 3 -7.08858659 8.19796427 0.00000000
-9.69996213 0.00000000
0.00000000
0.62807493 1.81668773 -1.65141098
-4.89888134 3.90795165
-2.77740200
0.33386175 2 -8.82572349 9.56535285
-10.84609065
0.18880114 0.03175114
-0.03600240
#
Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA
2 0 10
0.57000000 1 2.13457183
3 SOC
0.52180188 2 3.29392021 -1.80519780
4.66100069
0.62164790 3 2.10096040 -0.71415047 0.00000000
1.68998846 0.00000000
0.00000000
0.08498860 -0.03075146 0.19423658
0.07277124 -0.45964764
0.65334804
0.40189401 2 -1.66988578 1.09060737
-2.47326503
0.15575928 0.05392128
-0.12228196
#
Hg GTH-PADE-q2 GTH-LDA-q2
2
0.64000000 1 -3.29632880
3 SOC
0.81210780 3 1.76504143 0.18053035 -0.19516558
-0.46612737 0.50391537
-0.79994085
1.05371378 2 0.47405588 0.22473320
-0.53181582
0.09232980 0.00047238
-0.00111786
1.10000000 1 0.12063831
0.02093075
#
Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA
2 1 10
0.55000000 1 7.30188582
3 SOC
0.50242266 2 3.32656022 -1.68141322
4.34139027
0.57201594 3 1.27280729 -1.26443781 0.00000000
2.99220598 0.00000000
0.00000000
0.01223345 -0.01338045 0.30299168
0.03166391 -0.71700919
1.01916448
0.39318504 2 -3.20065227 1.32653373
-3.00829573
0.18684918 0.07524992
-0.17065079
#
Tl GTH-PADE-q3 GTH-LDA-q3
2 1
0.63000000 1 -1.23584552
3 SOC
0.75400547 3 1.87576571 0.11761462 -0.19062668
-0.30367964 0.49219597
-0.78133689
0.90374170 2 0.75966830 0.24793467
-0.58672051
0.16864149 -0.00188436
0.00445921
1.06351212 1 0.24761396
0.02294091
#
Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA
2 2
0.61750000 1 0.75314257
3 SOC
0.70525860 3 1.97992741 0.06388872 -0.19665860
-0.16495996 0.50777033
-0.80606040
0.84664106 2 0.86442030 0.22860106
-0.54096885
0.20771072 -0.00547158
0.01294813
0.97193857 1 0.37496708
0.02925557
#
Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA
2 3
0.60500000 1 6.67943714
3 SOC
0.67885795 3 1.37763378 0.19895396 -0.11491910
-0.51369691 0.29671983
-0.47102813
0.79867267 2 0.65557809 0.17026993
-0.40293219
0.30531353 0.00977575
-0.02313366
0.93468255 1 0.37847579
0.02921737
#
Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA
2 4
0.59250000 1 10.41173070
3 SOC
0.64794961 3 1.14420296 0.28499406 -0.08280174
-0.73585149 0.21379318
-0.33938616
0.74894708 2 0.59456184 0.14942108
-0.35359482
0.39635435 0.01329517
-0.03146213
0.88046840 1 0.43323228
0.03388641
#
At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA
2 5
0.58000000 1 13.52041116
3 SOC
0.62782694 3 0.94555652 0.37409257 -0.04645981
-0.96590285 0.11995872
-0.19042856
0.70982320 2 0.52707805 0.13472635
-0.31882073
0.48077365 0.01477071
-0.03495387
0.83836499 1 0.46894787
0.03754438
#
Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
2 6
0.57000000 1 14.62918461
3 SOC
0.61518195 3 0.98183224 0.40238854 -0.02938821
-1.03896274 0.07588004
-0.12045584
0.67669721 2 0.61227859 0.14541822
-0.34412231
0.54989620 0.01004055
-0.02376028
0.78833715 1 0.55774596
0.04548755
#
Ac GTH-PADE-q11 GTH-LDA-q11
4 6 1
0.49000000 2 50.96215957 -5.77145929
4 SOC
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
4.31528155 -8.44140256 3.33810591
15.54543946 -7.89940035
5.61414579
0.78496695 2 0.23832322 0.60098946
-0.68145799
0.03802566 -0.00530905
0.00601990
0.33009159 1 -15.90234948
0.03088415
#
Ac GTH-PADE-q29 GTH-LDA-q29
6 12 11
0.24500000 2 168.81599390 -8.22316581
4 SOC
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
21.65354796 -29.11349941 13.10278192
56.26169067 -31.00684129
22.03672682
0.30674176 2 1.29796313 -1.76001284
1.99566698
-0.05603888 0.45733480
-0.51856891
0.23547253 1 0.12648685
0.20203495
#
Th GTH-PADE-q12 GTH-LDA-q12
4 6 2
0.49000000 2 49.87527847 -5.00489107
4 SOC
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
6.04886578 -7.39572641 3.26008735
14.17828975 -7.71477476
5.48293140
0.77182095 2 0.19225660 0.60836949
-0.68982616
0.03465874 0.00231948
-0.00263004
0.32933743 1 -16.27257311
0.03198152
#
Th GTH-PADE-q30 GTH-LDA-q30
6 12 12
0.24500000 2 166.87172630 -9.94708736
4 SOC
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
24.11151823 -31.88329515 16.01540509
64.38803057 -37.89936569
26.93528053
0.34711740 2 1.56649500 -1.99045889
2.25696824
-0.71119844 1.13670126
-1.28889808
0.21173600 1 -1.43520455
0.32336620
#
Pa GTH-PADE-q13 GTH-LDA-q13
4 6 1 2
0.48500000 2 50.21042987 -4.67785813
4 SOC
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
6.69268468 -8.77673363 3.92315179
16.91622070 -9.28387160
6.59809687
0.73009135 2 0.34655494 0.49045139
-0.55611961
0.04393125 0.00065414
-0.00074172
0.32693110 1 -16.53360481
0.03317463
#
Pa GTH-PADE-q31 GTH-LDA-q31
6 12 11 2
0.24250000 2 169.55767380 -10.19164913
4 SOC
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
25.93462945 -41.89571943 24.92402579
91.06638558 -58.98101005
41.91811717
0.34273192 2 1.92255965 -2.50092459
2.83578194
-0.85858127 1.32919518
-1.50716567
0.21689343 1 -1.72171982
0.25356520
#
U GTH-PADE-q14 GTH-LDA-q14
4 6 1 3
0.48000000 2 48.91835510 -4.65380016
4 SOC
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
5.30496136 -6.83073266 3.49272662
13.89708904 -8.26529974
5.87419244
0.67698822 2 0.56202433 0.45941134
-0.52092350
0.06362951 -0.00677739
0.00768484
0.32136994 1 -16.59071643
0.03561186
#
U GTH-PADE-q32 GTH-LDA-q32
6 12 11 3
0.24000000 2 168.30048480 -9.54947058
4 SOC
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
25.56783598 -39.93996907 23.49504340
86.37327278 -55.59942050
39.51480351
0.33494065 2 2.23454409 -3.00781223
3.41053849
-0.98637569 1.50800155
-1.70991304
0.21974441 1 -2.12558124
0.21406551
#
Np GTH-PADE-q15 GTH-LDA-q15
4 6 1 4
0.47500000 2 47.41752938 -4.29399238
4 SOC
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
5.26307817 -4.99759234 1.63016323
8.62720418 -3.85767029
2.74166677
0.68848297 2 0.38448383 0.53471269
-0.60630720
0.05201471 0.00155351
-0.00176151
0.31620990 1 -16.83541963
0.03761893
#
Np GTH-PADE-q33 GTH-LDA-q33
6 12 11 4
0.23750000 2 169.20405090 -9.99299996
4 SOC
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
26.12747122 -41.01153789 23.57878333
87.78058434 -55.79758535
39.65564032
0.32972661 2 2.38695303 -3.14342811
3.56431245
-1.16768618 1.74489054
-1.97851990
0.21994233 1 -2.14290505
0.19911122
#
Pu GTH-PADE-q16 GTH-LDA-q16
4 6 0 6
0.47000000 2 47.45124733 -3.54897313
4 SOC
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
7.78392603 -10.16900772 4.54173572
19.59342953 -10.74770836
7.63845342
0.66919182 2 0.44060277 0.39248064
-0.44503121
0.05620481 0.00348705
-0.00395394
0.31665469 1 -17.01355118
0.03830369
#
Pu GTH-PADE-q34 GTH-LDA-q34
6 12 10 6
0.23500000 2 167.66884840 -9.86812047
4 SOC
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
35.67385243 -64.26463001 38.59002411
140.28544056 -91.32066458
64.90208143
0.32944770 2 2.70299077 -3.44741765
3.90900419
-1.60382806 2.27117199
-2.57526698
0.22083468 1 -2.12563334
0.18378538
#
Am GTH-PADE-q17 GTH-LDA-q17
4 6 0 7
0.46500000 2 46.56622033 -3.48413796
4 SOC
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
9.90083289 -17.49568117 10.14536346
37.59165204 -24.00831186
17.06283478
0.65855719 2 0.41642559 0.43044271
-0.48807616
0.05719278 0.00527537
-0.00598171
0.31113391 1 -17.29824454
0.04090256
#
Am GTH-PADE-q35 GTH-LDA-q35
6 12 10 7
0.23250000 2 169.46800700 -10.16239620
4 SOC
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
38.51786954 -68.98746691 41.79065083
151.20213186 -98.89472979
70.28500981
0.32413432 2 3.12075382 -3.96829791
4.49962688
-1.95796754 2.71703864
-3.08083223
0.22072229 1 -2.24956217
0.17486279
#
Cm GTH-PADE-q18 GTH-LDA-q18
4 6 1 7
0.46000000 2 44.50621749 -2.77391345
4 SOC
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
4.61400647 -3.40218548 0.81728633
5.38617725 -1.93405246
1.37454136
0.66591913 2 0.24987082 0.50601659
-0.57376888
0.04627069 0.01538908
-0.01744958
0.30864176 1 -17.27054370
0.04286148
#
Cm GTH-PADE-q36 GTH-LDA-q36
6 12 11 7
0.23000000 2 169.60848300 -9.75498899
4 SOC
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
41.50345875 -77.71190269 47.73237904
171.41709483 -112.95542506
80.27802063
0.31283092 2 3.01179256 -3.93792483
4.46518705
-1.76677747 2.53330808
-2.87250136
0.21694145 1 -2.65301234
0.18181434
#
Bk GTH-PADE-q19 GTH-LDA-q19
4 6 0 9
0.45500000 2 44.89407939 -2.82482879
4 SOC
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
10.77192690 -20.28520229 11.85597603
43.74016699 -28.05636004
19.93980412
0.62880944 2 0.43133739 0.40395712
-0.45804431
0.06524151 0.00718353
-0.00814536
0.30365003 1 -17.79595077
0.04549417
#
Bk GTH-PADE-q37 GTH-LDA-q37
6 12 10 9
0.22750000 2 169.60578390 -10.57061301
4 SOC
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
49.95213581 -100.80631219 64.09125178
225.97779693 -151.66758356
107.79095736
0.31397326 2 3.14997301 -3.81169176
4.32205220
-2.56626030 3.48883723
-3.95596957
0.20837218 1 -2.83493744
0.21323120
#
Cf GTH-PADE-q20 GTH-LDA-q20
4 6 0 10
0.45000000 2 42.88887938 -2.10550607
4 SOC
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
3.92145303 -1.93063697 -1.11817712
0.42276609 2.64609003
-1.88059024
0.61205655 2 0.44056582 0.36210195
-0.41058502
0.07294377 0.00489797
-0.00555378
0.30214176 1 -17.66171245
0.04724855
#
Cf GTH-PADE-q38 GTH-LDA-q38
6 12 10 10
0.22500000 2 169.95376700 -9.58336306
4 SOC
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
51.47253949 -101.19565645 64.55522231
227.21091537 -152.76553822
108.57127953
0.30749995 2 4.35423506 -5.54276313
6.28490264
-3.13970051 4.20407243
-4.76697006
0.21732723 1 -2.77660385
0.16640874
#
Es GTH-PADE-q21 GTH-LDA-q21
4 6 0 11
0.44500000 2 41.49567519 -1.72675445
4 SOC
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
4.11159147 -1.97215989 -0.97258770
0.71428086 2.30156256
-1.63573274
0.59942433 2 0.44196866 0.35791371
-0.40583600
0.07706554 0.00605421
-0.00686483
0.29835517 1 -17.81123050
0.04982335
#
Es GTH-PADE-q39 GTH-LDA-q39
6 12 10 11
0.22250000 2 170.20612880 -9.35257848
4 SOC
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
55.87277688 -112.09975885 72.68855015
253.65357379 -172.01250478
122.25020097
0.30249339 2 4.94977081 -6.27917535
7.11991560
-3.77216813 4.98467208
-5.65208686
0.21779864 1 -2.81483897
0.15989079
#
Fm GTH-PADE-q22 GTH-LDA-q22
4 6 0 12
0.44000000 2 39.92429616 -1.33980993
4 SOC
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
4.67951186 -2.78576199 -0.63605365
2.23722571 1.50517765
-1.06973776
0.59926169 2 0.35790400 0.40218689
-0.45603706
0.07080347 0.01268022
-0.01437802
0.29484225 1 -17.87461540
0.05250977
#
Fm GTH-PADE-q40 GTH-LDA-q40
6 12 10 12
0.22000000 2 170.56726180 -9.24043151
4 SOC
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
59.69219169 -120.36415376 77.97209901
272.22844087 -184.51566340
131.13626217
0.29766121 2 5.39272855 -6.77491968
7.68203684
-4.42455951 5.78825109
-6.56325982
0.21641138 1 -2.88318828
0.16047270
#
Md GTH-PADE-q23 GTH-LDA-q23
4 6 0 13
0.43500000 2 38.69487281 -1.16554631
4 SOC
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
2.14570099 0.76914063 -2.03428780
-4.29683841 4.81400358
-3.42133791
0.58435627 2 0.38421854 0.41584344
-0.47152214
0.07747406 0.01267257
-0.01436934
0.29041671 1 -18.04214205
0.05571794
#
Md GTH-PADE-q41 GTH-LDA-q41
6 12 10 13
0.21750000 2 171.21975470 -8.96585330
4 SOC
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
61.76542120 -122.51766895 79.09590763
276.64748433 -187.17508001
133.02632368
0.29264317 2 6.20916266 -7.78755324
8.83025537
-5.27561863 6.83085997
-7.74546717
0.21520316 1 -3.03041931
0.16064452
#
No GTH-PADE-q24 GTH-LDA-q24
4 6 0 14
0.43000000 2 37.64993707 -0.71035344
4 SOC
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
1.80650986 1.09492221 -1.81482464
-4.31693567 4.29465894
-3.05223692
0.58590977 2 0.29720777 0.42743294
-0.48466340
0.07220963 0.01577385
-0.01788587
0.28762698 1 -18.23169072
0.05846154
#
No GTH-PADE-q42 GTH-LDA-q42
6 12 10 14
0.21500000 2 170.20112220 -8.36649541
4 SOC
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
62.73353743 -119.87320499 79.26321105
273.79704700 -187.57099219
133.30770053
0.28784304 2 6.66352087 -8.30436850
9.41626879
-6.03511295 7.76233274
-8.80165800
0.21423411 1 -3.09688705
0.16066074
#
Lr GTH-PADE-q25 GTH-LDA-q25
4 7 0 14
0.42500000 2 36.50044813 -0.04513472
4 SOC
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
3.13711872 0.00842955 -1.58758477
-2.65306050 3.75691127
-2.67005679
0.55453852 2 0.37725597 0.38451952
-0.43600416
0.09350713 0.01412146
-0.01601224
0.28435978 1 -18.63735470
0.06153687
#
Lr GTH-PADE-q43 GTH-LDA-q43
6 13 10 14
0.21250000 2 169.88067920 -19.18433618
4 SOC
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
2.50842833 32.60760115 -36.19525737
-98.84141744 85.65361215
-60.87447716
0.50138601 2 1.63784418 -0.09640327
0.10931104
0.36269712 -0.00023403
0.00026537
0.23146733 1 -0.76015820
0.10913674
#
################################################################################
#
# PBE functional
#
################################################################################
#
H GTH-PBE-q1 GTH-PBE
1
0.20000000 2 -4.17890044 0.72446331
0 SOC
#
He GTH-PBE-q2 GTH-PBE
2
0.20000000 2 -9.12214383 1.70270770
0 SOC
#
Li GTH-PBE-q3 GTH-PBE
3
0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207
0 SOC
#
Be GTH-PBE-q4 GTH-PBE
4
0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912
0 SOC
#
B GTH-PBE-q3 GTH-PBE
2 1
0.41899145 2 -5.85946171 0.90375643
2 SOC
0.37132046 1 6.29728018
0.36456308 1 0.00000000
0.00085498
#
C GTH-PBE-q4 GTH-PBE
2 2
0.33847124 2 -8.80367398 1.33921085
2 SOC
0.30257575 1 9.62248665
0.29150694 1 0.00000000
0.00207319
#
N GTH-PBE-q5 GTH-PBE
2 3
0.28379051 2 -12.41522559 1.86809592
2 SOC
0.25540500 1 13.63026257
0.24549453 1 0.00000000
0.00414750
#
O GTH-PBE-q6 GTH-PBE
2 4
0.24455430 2 -16.66721480 2.48731132
2 SOC
0.22095592 1 18.33745811
0.21133247 1 0.00000000
0.00755927
#
F GTH-PBE-q7 GTH-PBE
2 5
0.21492959 2 -21.57302836 3.19977615
2 SOC
0.19468402 1 23.74354045
0.18615608 1 0.00000000
0.01261401
#
Ne GTH-PBE-q8 GTH-PBE
2 6
0.19000000 2 -27.12015973 4.36044962
2 SOC
0.17605938 2 28.17737082 0.83365601
-1.07624528
0.19547452 1 -0.23629360
0.01296979
#
Na GTH-PBE-q1
1
0.71392610 1 -3.15164518
2 SOC
0.76012915 2 1.91260929 -0.16720348
0.21585877
0.88846911 1 0.50929900
0.00191745
#
Na GTH-PBE-q9 GTH-PBE
3 6
0.18000000 2 -8.87992393 3.94443828
2 SOC
0.14024412 1 38.69439882
0.14800396 1 -7.53326705
0.03168706
#
Na GTH-PBE-q9_old
3 6
0.23652322 2 0.29510499 -0.91388488
2 SOC
0.14356046 1 34.60149228
0.12993224 1 -14.27746168
0.05324287
#
Mg GTH-PBE-q10 GTH-PBE
4 6
0.19275787 2 -20.57539077 3.04016732
2 SOC
0.14140682 1 41.04729209
0.10293187 1 -9.98562566
0.10308305
#
Mg GTH-PBE-q2
2
0.57696017 1 -2.69040744
2 SOC
0.59392350 2 3.50321099 -0.71677167
0.92534825
0.70715728 1 0.83115848
0.00414275
#
Al GTH-PBE-q3 GTH-PBE
2 1
0.45000000 1 -7.55476126
2 SOC
0.48743529 2 6.95993832 -1.88883584
2.43847659
0.56218949 2 1.86529857 0.00000000
0.00000000
0.01323750 -0.01265070
0.01496851
#
Si GTH-PBE-q4 GTH-PBE
2 2
0.44000000 1 -6.26928833
2 SOC
0.43563383 2 8.95174150 -2.70627082
3.49378060
0.49794218 2 2.43127673 0.00000000
0.00000000
0.01877687 -0.01639758
0.01940188
#
P GTH-PBE-q5 GTH-PBE
2 3
0.43000000 1 -5.87594327
2 SOC
0.39637742 2 11.00886207 -3.47035607
4.48021042
0.44829838 2 3.05606416 0.00000000
0.00000000
0.02606888 -0.02118456
0.02506591
#
S GTH-PBE-q6 GTH-PBE
2 4
0.42000000 1 -5.98626038
2 SOC
0.36482035 2 13.14354448 -4.24183045
5.47617957
0.40948048 2 3.70089057 0.00000000
0.00000000
0.03492359 -0.02660790
0.03148290
#
Cl GTH-PBE-q7 GTH-PBE
2 5
0.41000000 1 -6.39208181
2 SOC
0.33953864 2 15.21898983 -4.93452321
6.37044208
0.37847416 2 4.33877527 0.00000000
0.00000000
0.04528923 -0.03257832
0.03854719
#
Ar GTH-PBE-q8 GTH-PBE
2 6
0.40000000 1 -7.10000000
2 SOC
0.31881468 2 17.25203807 -5.58548836
7.21083447
0.35337019 2 4.97421551 0.00000000
0.00000000
0.05709588 -0.03927810
0.04647447
#
K GTH-PBE-q9 GTH-PBE
3 6
0.40000000 2 -3.36355184 -1.08652975
2 SOC
0.30531772 2 17.85062321 -5.62264870
7.25880826
0.31648432 2 7.33378021 -2.46094505
2.91182945
0.08936707 -0.06986008
0.08265956
#
Ca GTH-PBE-q10 GTH-PBE
4 6
0.39000000 2 -4.16707222 -1.58379781
3 SOC
0.28935572 2 20.53187635 -7.12978578
9.20451387
0.32788206 2 5.80560513 -0.42875336
0.50730782
0.15992263 -0.19967894
0.23626331
0.67961713 1 0.05806826
0.00046474
#
Sc GTH-PBE-q11 GTH-PBE
4 6 1
0.38500000 2 8.21490030 -0.55705910
3 SOC
0.36361108 2 2.64653339 3.02108393
-3.90020259
0.24389778 2 -2.63482265 7.99213715
-9.45642421
0.20196646 -0.05799329
0.06861858
0.25320575 1 -8.16594769
0.00480094
#
Ti GTH-PBE-q12 GTH-PBE
4 6 2
0.38000000 2 8.71144218 -0.70028677
3 SOC
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087502
-10.49616087
0.20121752 -0.06088315
0.07203791
0.24331694 1 -9.40665268
0.00584456
#
V GTH-PBE-q13 GTH-PBE
4 6 3
0.37500000 2 7.47470354 -0.37026363
3 SOC
0.32779544 2 1.94087762 4.72568824
-6.10083728
0.24476590 2 -5.97816705 9.35863915
-11.07329118
0.19032152 -0.05946067
0.07035481
0.24173879 1 -9.49989110
0.00648186
#
Cr GTH-PBE-q14 GTH-PBE
3 6 5
0.37000000 2 5.69965764 -0.69548599
3 SOC
0.31393442 2 2.86995474 4.97445648
-6.42199570
0.24086624 2 -4.47620867 7.33141440
-8.67464650
0.19042071 -0.04824721
0.05708687
0.22028633 1 -11.19711641
0.00894423
#
Mn GTH-PBE-q15 GTH-PBE
4 6 5
0.36500000 2 6.09304649 -0.44646948
3 SOC
0.29568592 2 1.88711984 6.35683658
-8.20664074
0.24561261 2 -6.57002452 7.98335983
-9.44603874
0.18314922 -0.04673645
0.05529931
0.22252279 1 -11.61205092
0.00951135
#
Fe GTH-PBE-q16 GTH-PBE
4 6 6
0.36000000 2 6.75678916 -0.22883251
3 SOC
0.27826303 2 0.62950570 7.91313242
-10.21581002
0.25138338 2 -7.93213293 7.69707888
-9.10730654
0.09786820 0.08070002
-0.09548555
0.22285578 1 -12.38579937
0.01036288
#
Co GTH-PBE-q17 GTH-PBE
4 6 7
0.35500000 2 4.82819736 0.36814301
3 SOC
0.27680076 2 -0.58449582 9.28629277
-11.98855242
0.26815783 2 -6.85195349 5.68013280
-6.72082376
0.03467390 0.13534705
-0.16014479
0.22258414 1 -12.33315019
0.01143107
#
Ni GTH-PBE-q18 GTH-PBE
4 6 8
0.35000000 2 2.10216598 0.64848387
3 SOC
0.26129530 2 0.62265847 9.97022667
-12.87150729
0.22425346 2 -11.14270822 12.42956644
-14.70686134
0.13310966 0.15168114
-0.17947154
0.21534825 1 -12.62814550
0.01349066
#
Cu GTH-PBE-q11 GTH-PBE
1 0 10
0.53000000 0
3 SOC
0.43135505 3 9.69380507 -6.47016535 1.93595215
11.50177396 -4.99860696
3.96752127
0.56139155 2 2.54547330 -0.78463573
0.92839352
0.09147262 -0.11244872
0.13305111
0.26455485 1 -12.82861406
0.01046090
#
Cu GTH-PBE-q19
3 6 10
0.34500000 2 0.05196970 1.24904337
3 SOC
0.25002849 2 0.75019332 10.73582127
-13.85988567
0.22202454 2 -13.05959885 14.74763830
-17.44964096
0.14035346 0.18322786
-0.21679813
0.21556837 1 -12.45672374
0.01478075
#
Zn GTH-PBE-q12 GTH-PBE
2 0 10
0.51000000 0
3 SOC
0.40031644 3 11.53004133 -8.79189815 3.14508644
16.46577518 -8.12057827
6.44550918
0.54318233 2 2.59719512 -0.59426275
0.70314117
0.10017431 -0.10693277
0.12652456
0.25095885 1 -14.46695795
0.01272732
#
Zn GTH-PBE-q20
4 6 10
0.34000000 2 0.55188462 1.24394356
3 SOC
0.24394890 2 -1.34762699 12.79313122
-16.51586139
0.23975357 2 -9.72145777 8.07114357
-9.54990586
-0.00982281 0.28902245
-0.34197598
0.20855195 1 -14.19380873
0.01730011
#
Ga GTH-PBE-q13 GTH-PBE
2 1 10
0.49000000 0
3 SOC
0.41677723 3 10.47568975 -4.92176814 0.87070559
7.77017809 -2.24815216
1.78441545
0.56962652 2 1.77798534 0.19585976
-0.23174439
0.07922219 -0.05277747
0.06244715
0.23812650 1 -16.24868022
0.01545711
#
Ga GTH-PBE-q3
2 1
0.56000000 0
3 SOC
0.56586645 3 2.21575051 1.03244793 -0.76062946
-2.57004845 1.96393682
-1.55882652
0.64671613 2 0.31122394 0.61341605
-0.72580366
0.04378597 -0.01162286
0.01375235
0.99942484 1 0.08951951
0.00090534
#
Ge GTH-PBE-q4 GTH-PBE
2 2
0.54000000 0
3 SOC
0.42186518 3 7.51024121 -0.58810836 -1.44797580
-1.59588819 3.73865744
-2.96746735
0.56752887 2 0.91385969 0.54687534
-0.64707163
0.07515712 -0.03426241
0.04053983
0.81391394 1 0.19717731
0.00209896
#
As GTH-PBE-q5 GTH-PBE
2 3
0.52000000 0
3 SOC
0.45554957 3 5.52067327 0.03512220 -1.06108239
-1.77119320 2.73970295
-2.17457180
0.55460557 2 1.02179156 0.62920826
-0.74448925
0.07884496 -0.03308528
0.03914703
0.70368872 1 0.31479504
0.00335570
#
Se GTH-PBE-q6 GTH-PBE
2 4
0.51000000 0
3 SOC
0.43246005 3 6.51810990 -0.22271639 -1.19612899
-1.65797833 3.08839178
-2.45133498
0.47049162 2 2.28126223 0.36533529
-0.43227055
0.15386757 -0.09508784
0.11250945
0.62560034 1 0.43979948
0.00489231
#
Br GTH-PBE-q7 GTH-PBE
2 5
0.50000000 0
3 SOC
0.43803892 3 6.07855632 0.33049817 -1.23838226
-2.44090020 3.19748924
-2.53792841
0.45313561 2 2.45930381 0.52275313
-0.61852985
0.17300601 -0.09956873
0.11781131
0.56771383 1 0.55926645
0.00654644
#
Kr GTH-PBE-q8 GTH-PBE
2 6
0.50000000 0
3 SOC
0.42165717 3 6.46530358 0.53866049 -1.50260118
-3.13938870 3.87969957
-3.07941607
0.43374437 2 2.60116535 0.70510978
-0.83429715
0.19991623 -0.11006240
0.13022759
0.52469073 1 0.63559472
0.00829734
#
Rb GTH-PBE-q9 GTH-PBE
3 6
0.49000000 2 5.66908644 -0.81162703
3 SOC
0.28180292 2 21.39073240 -8.07866676
10.42951394
0.28570828 2 12.25634859 -12.19854075
14.43350807
1.41180234 -2.61453234
3.09355639
0.54179651 1 0.34566626
0.00696032
#
Sr GTH-PBE-q10 GTH-PBE
4 6
0.48000000 2 6.81095035 -1.19610979
3 SOC
0.27588581 2 21.28971943 -7.89903416
10.19760926
0.28174086 2 11.70905135 -10.96577673
12.97488200
1.34629459 -2.37169277
2.80622473
0.52108911 1 0.36053906
0.00779193
#
Y GTH-PBE-q11 GTH-PBE
4 6 1
0.47500000 2 12.16776904 -2.32855103
3 SOC
0.24674070 2 23.45027195 -8.32535748
10.74799029
0.29656397 2 5.97863401 -5.85234964
6.92459348
1.23578364 -2.38648117
2.82372260
0.45045569 2 1.18749048 -1.31867331
1.49523499
0.01304100 -0.00010639
0.00012063
#
Zr GTH-PBE-q12 GTH-PBE
4 6 2
0.47000000 2 7.79605677 -1.89321030
3 SOC
0.25982885 2 23.38087417 -8.57193933
11.06632609
0.28896899 2 8.59276581 -5.37735808
6.36257589
1.00490626 -1.41611759
1.67557293
0.58124504 2 0.02781064 0.27686186
-0.31393184
-0.00255322 0.01079629
-0.01224184
#
Nb GTH-PBE-q13 GTH-PBE
3 6 4
0.46000000 2 26.27526252 -4.57803146
3 SOC
0.35116942 2 -1.04371870 3.27790404
-4.23175592
0.40546040 2 -0.66246647 -0.90782868
1.07415738
0.18261561 0.04502076
-0.05326929
0.42212155 2 1.49409323 -3.43003953
3.88929925
0.00621330 0.01529808
-0.01734639
#
Mo GTH-PBE-q14 GTH-PBE
3 6 5
0.43000000 2 28.60936832 -4.72180336
3 SOC
0.34521579 2 0.14630305 2.76200500
-3.56573312
0.41688762 2 -0.19078495 -0.72874402
0.86226156
0.10103602 0.15762775
-0.18650767
0.42050785 2 1.21681419 -2.68646267
3.04616234
0.00136004 0.02273862
-0.02578317
#
Tc GTH-PBE-q15 GTH-PBE
3 6 6
0.43000000 2 27.30199947 -4.64715709
3 SOC
0.34617499 2 -0.37921852 3.34056578
-4.31265188
0.42346840 2 -0.24151639 -0.82215042
0.97278149
0.00672609 0.27805622
-0.32900056
0.43186468 2 1.21878473 -2.67400954
3.03204182
-0.00760164 0.03277719
-0.03716584
#
Ru GTH-PBE-q16 GTH-PBE
3 6 7
0.43000000 2 26.83239104 -5.05049720
3 SOC
0.34135508 2 -0.55504091 3.71548964
-4.79667650
0.42827085 2 0.10677508 -1.27757181
1.51164335
-0.15600415 0.48648402
-0.57561565
0.43814779 2 1.50921742 -2.94305440
3.33711002
-0.01536873 0.04203938
-0.04766818
#
Ru GTH-PBE-q8
1 0 7
0.61211332 1 5.04489332
3 SOC
0.64215040 2 4.62556355 -1.80334903
2.32811359
0.67936654 2 3.23395238 -2.42101064
2.86457842
0.24365860 -0.44245368
0.52351826
0.38059720 2 -15.53165455 13.58045054
-15.39878349
-0.02436658 0.09258568
-0.10498229
#
Rh GTH-PBE-q17 GTH-PBE
3 6 8
0.42000000 2 26.20679340 -4.93738335
3 SOC
0.34544622 2 -0.45248232 3.89280438
-5.02558885
0.37838014 2 -0.94111242 -0.00569931
0.00674351
0.18648086 0.14716083
-0.17412304
0.43374725 2 1.57423622 -3.01217170
3.41548166
-0.02161325 0.05073757
-0.05753100
#
Rh GTH-PBE-q9
1 0 8
0.61900948 1 4.70454397
3 SOC
0.61332681 2 4.99320515 -1.92978191
2.49133773
0.69365000 2 2.53237506 -1.28086042
1.51553449
0.18034883 -0.29258721
0.34619385
0.37003772 2 -16.88260377 14.71821684
-16.68888922
-0.03265865 0.10951165
-0.12417454
#
Pd GTH-PBE-q10
0 0 10
0.59600000 1 5.29987401
3 SOC
0.59194990 2 5.30819456 -2.06237933
2.66252027
0.66628526 2 2.73458446 -1.46697005
1.73574237
0.20640805 -0.35787163
0.42343942
0.43851839 2 -3.71978832 -0.80738825
0.91549223
-0.06113102 0.10023162
-0.11365198
#
Pd GTH-PBE-q18 GTH-PBE
2 6 10
0.41000000 2 26.78365917 -4.93130594
3 SOC
0.33797077 2 -0.71872875 4.38486657
-5.66083840
0.41519591 2 -0.04624449 -1.07795233
1.27545040
-0.44546453 0.88057476
-1.04191011
0.44027049 2 1.63916358 -3.09368795
3.50791241
-0.03119207 0.06201267
-0.07031576
#
Ag GTH-PBE-q11 GTH-PBE
1 0 10
0.57000000 1 0.03341912
3 SOC
0.52704461 3 9.58204535 -5.27424043 0.99704725
8.43071259 -2.57436494
2.04333882
0.62911218 2 3.87401904 -1.74211583
2.06129925
0.25749375 -0.41140313
0.48677875
0.40538186 2 -2.72495276 -0.43354851
0.49159781
-0.04679548 0.08682477
-0.09845003
#
Ag GTH-PBE-q19
3 6 10
0.40000000 2 24.53317558 -4.21395181
3 SOC
0.31760029 2 0.62551338 4.28490995
-5.53179495
0.41962178 2 -0.19050165 -0.61441835
0.72698960
-0.24535051 0.64883901
-0.76771666
0.45640092 2 1.75125916 -3.09368795
3.50791241
-0.03347751 0.06201267
-0.07031576
#
Cd GTH-PBE-q12 GTH-PBE
2 0 10
0.55000000 1 3.63395858
3 SOC
0.49127900 3 10.11138228 -6.50695409 1.80457679
11.33558598 -4.65939724
3.69828191
0.59970999 2 4.00148729 -1.88393578
2.22910288
0.28931079 -0.45543886
0.53888253
0.37787256 2 -6.13703223 1.53571055
-1.74133209
-0.06128372 0.11410996
-0.12938854
#
In GTH-PBE-q13 GTH-PBE
2 1 10
0.53000000 1 3.32478546
3 SOC
0.47949521 3 11.11716024 -6.57350729 1.50686327
10.93727471 -3.89070422
3.08815074
0.56993285 2 4.70061419 -2.21706406
2.62326557
0.34177179 -0.54199431
0.64129631
0.37706890 2 -4.00228785 -0.84012846
0.95261614
-0.07755078 0.13327922
-0.15112443
#
In GTH-PBE-q3
2 1
0.61000000 1 5.08622849
3 SOC
0.68888318 3 0.56228376 0.99900413 -0.48093816
-2.07195476 1.24177699
-0.98562993
0.76370974 2 0.10892299 0.42327835
-0.50082970
0.10576704 -0.01722946
0.02038617
1.14391192 1 0.11683948
0.00226126
#
Sn GTH-PBE-q4 GTH-PBE
2 2
0.60500000 1 6.26678230
3 SOC
0.56643732 3 1.57118124 1.47004118 -1.17857669
-3.81477013 3.04307193
-2.41536347
0.64184959 2 0.52689769 0.40325781
-0.47714107
0.22160101 -0.11203353
0.13255986
0.99087302 1 0.19876639
0.00451584
#
Sb GTH-PBE-q5 GTH-PBE
2 3
0.59000000 1 7.92852084
3 SOC
0.55613636 3 1.43047790 1.26142599 -0.92323353
-3.13013340 2.38377872
-1.89206570
0.62275507 2 0.56147233 0.30484522
-0.36069773
0.23747176 -0.10907432
0.12905847
0.88948576 1 0.27086864
0.00696671
#
Te GTH-PBE-q6 GTH-PBE
2 4
0.57500000 1 8.71364868
3 SOC
0.57492240 3 1.40181273 0.97877992 -0.48630602
-2.05457624 1.25563675
-0.99663078
0.58989076 2 0.76478865 0.32398623
-0.38334568
0.28709255 -0.13816104
0.16347435
0.81338925 1 0.34485820
0.00929869
#
I GTH-PBE-q7 GTH-PBE
2 5
0.56000000 1 8.20710157
3 SOC
0.53192813 3 2.30814581 1.00390933 -0.95915606
-2.85610882 2.47653030
-1.96568498
0.58918244 2 0.90648219 0.42507060
-0.50295032
0.27569304 -0.10630683
0.12578393
0.73972147 1 0.47919458
0.01290065
#
Xe GTH-PBE-q8 GTH-PBE
2 6
0.56000000 1 8.03636262
3 SOC
0.53049420 3 2.23202148 1.20035836 -0.99849824
-3.17371348 2.57811136
-2.04631245
0.58177483 2 0.79698181 0.59123264
-0.69955590
0.27633099 -0.09115677
0.10785815
0.68554509 1 0.56018900
0.01674755
#
Cs GTH-PBE-q9 GTH-PBE
3 6
0.54000000 2 33.31331676 -2.92121670
4 SOC
0.46189568 2 -3.32292700 2.45565338
-3.17023488
0.36635860 3 -4.95076405 0.84038977 0.00000000
-0.99436259 0.00000000
0.00000000
1.47901467 -4.82006821 0.71637516
6.89583701 -1.69525304
1.20482534
0.76150193 1 0.19840723
0.01060475
0.59701503 1 -1.55056693
0.00322244
#
Ba GTH-PBE-q10 GTH-PBE
4 6
0.54000000 2 24.52678070 -2.46867001
4 SOC
0.49206839 2 0.09515093 1.16931840
-1.50958357
0.39148930 3 0.80018261 -1.61683907 0.00000000
1.91306979 0.00000000
0.00000000
1.38677712 -2.22926159 0.55122185
3.55539820 -1.30442898
0.92706460
0.67217348 1 0.38853100
0.01663250
0.30049773 1 -19.65379452
0.00607912
#
La GTH-PBE-q11 GTH-PBE
4 6 1
0.53500000 2 20.68980469 -1.70327035
4 SOC
0.56144723 2 -0.02823977 1.07859821
-1.39246430
0.47517309 3 0.26802268 0.67328503 0.00000000
-0.79664160 0.00000000
0.00000000
0.64154939 -0.31941115 0.08447724
0.51857409 -0.19990965
0.14207685
0.62908399 1 0.38022718
0.02046237
0.29911708 1 -18.44354886
0.00738047
#
Ce GTH-PBE-q12 GTH-PBE
4 6 1 1
0.52480035 2 18.46313266 -0.35928475
4 SOC
0.52899318 2 -0.46945550 1.68519941
-2.17558308
0.47758674 3 -0.85915259 1.49893178 0.00000000
-1.77356000 0.00000000
0.00000000
0.53180154 -0.20234053 -0.09655667
0.07866042 0.22849478
-0.16239245
0.65909303 1 0.10742047
0.01651587
0.30186583 1 -17.66735258
0.00785811
#
Ce GTH-PBE-q30
6 12 11 1
0.20000000 2 148.23700910 3.91725495
4 SOC
0.24060899 2 2.21770923 4.21351645
-5.43962635
0.16613857 3 -4.53697472 11.78843522 0.01475880
-13.92369350 -0.03492570
0.02482188
6.58733940 -7.76347086 0.01837566
9.21645527 -0.04348474
0.03090484
0.17161109 1 -15.00199037
0.36360640
0.26526997 1 -4.75946878
0.01337882
#
Pr GTH-PBE-q13 GTH-PBE
4 6 0 3
0.53188976 2 16.83551414 -0.43235649
4 SOC
0.52415103 2 -0.50975406 1.84037783
-2.37591756
0.48546735 3 -0.98189616 1.60445908 0.00000000
-1.89842158 0.00000000
0.00000000
0.11738149 0.91802470 -1.36977830
-3.36669344 3.24148708
-2.30374209
0.71653344 1 0.05575046
0.01209488
0.29937329 1 -17.49550069
0.00863072
#
Nd GTH-PBE-q14 GTH-PBE
4 6 0 4
0.52991298 2 17.80646346 -0.32095543
4 SOC
0.50114025 2 -1.36443892 2.46474917
-3.18197749
0.50039105 3 -1.55942619 1.53939247 0.00000000
-1.82143373 0.00000000
0.00000000
0.59294947 -0.61371631 0.67792729
1.85480449 -1.60426878
1.14016235
0.33431765 1 -1.70064367
0.41574225
0.29567529 1 -18.64327128
0.00947171
#
Pm GTH-PBE-q15 GTH-PBE
4 6 0 5
0.52793919 2 17.84482075 -0.36133182
4 SOC
0.48944396 2 -1.72725500 2.81006693
-3.62778081
0.49132954 3 -1.87193192 1.65260118 0.00000000
-1.95538409 0.00000000
0.00000000
-0.21858858 1.91346180 -2.21408582
-5.95015377 5.23948335
-3.72372865
0.47893079 1 -0.44781450
0.05970555
0.29022183 1 -19.51693564
0.01053306
#
Sm GTH-PBE-q16 GTH-PBE
4 6 0 6
0.52466086 2 16.51148828 -0.24504217
4 SOC
0.48687809 2 -1.59045606 2.90667135
-3.75249657
0.49648709 3 -1.75047341 1.54491665 0.00000000
-1.82797004 0.00000000
0.00000000
-0.68601615 3.27621519 -3.50012699
-9.70364773 8.28281221
-5.88663864
0.49241328 1 -0.41980527
0.04985656
0.28444353 1 -19.88144667
0.01177755
#
Eu GTH-PBE-q17 GTH-PBE
4 6 0 7
0.52072219 2 17.93467530 -0.57606530
4 SOC
0.46955990 2 -2.07710390 3.25447577
-4.20151015
0.46644592 3 -2.34175427 2.29907112 0.00000000
-2.72029763 0.00000000
0.00000000
1.65792601 -3.71639117 4.37001603
11.67270356 -10.34134539
7.34964910
0.47357383 1 -0.59831876
0.05828324
0.27831058 1 -21.30605878
0.01315523
#
Gd GTH-PBE-q18 GTH-PBE
4 6 1 7
0.52126799 2 18.10313196 -0.51440770
4 SOC
0.45805877 2 -2.87481761 3.91661136
-5.05632353
0.46124964 3 -3.05406750 2.55197375 0.00000000
-3.01953606 0.00000000
0.00000000
0.54157080 -0.12917284 0.16099098
0.42086479 -0.38097419
0.27076038
0.48332992 1 -0.84348188
0.05014620
0.27559144 1 -22.18390606
0.01468660
#
Tb GTH-PBE-q19 GTH-PBE
4 6 0 9
0.51588228 2 17.15783725 -0.66955170
4 SOC
0.45376626 2 -2.42821095 3.74357813
-4.83293859
0.45360450 3 -2.68351507 2.30311187 0.00000000
-2.72507871 0.00000000
0.00000000
-0.85647669 4.27218592 -4.86408800
-13.15288326 11.51053306
-8.18059700
0.47258283 1 -0.72646091
0.05530956
0.26876196 1 -22.75147607
0.01609128
#
Dy GTH-PBE-q20 GTH-PBE
4 6 0 10
0.51029687 2 17.67093508 -0.86787770
4 SOC
0.44212348 2 -2.71573384 4.01788426
-5.18706627
0.45017230 3 -2.77347535 2.20115245 0.00000000
-2.60443870 0.00000000
0.00000000
-0.44352171 3.08608168 -3.44531996
-9.38743338 8.15311509
-5.79446221
0.47116514 1 -0.75227561
0.05555208
0.26180741 1 -24.24856414
0.01775081
#
Ho GTH-PBE-q21 GTH-PBE
4 6 0 11
0.51034519 2 17.00694728 -1.14166376
4 SOC
0.43408065 2 -2.64595349 4.10374692
-5.29791449
0.43159817 3 -3.06100899 2.73161511 0.00000000
-3.23209058 0.00000000
0.00000000
0.21869071 1.32948068 -1.61141491
-4.25582283 3.81330367
-2.71013518
0.45020006 1 -0.82014316
0.06631442
0.25514026 1 -25.40966658
0.01966354
#
Er GTH-PBE-q22 GTH-PBE
4 6 0 12
0.50173422 2 17.22416099 -1.23324605
4 SOC
0.42576787 2 -2.61580658 4.19913757
-5.42106329
0.41793960 3 -3.15341814 3.17618553 0.00000000
-3.75811340 0.00000000
0.00000000
2.03813991 -4.27357152 5.04555798
13.45664255 -11.93996941
8.48579969
0.43046826 1 -0.89805056
0.07930876
0.24914231 1 -26.58720599
0.02173132
#
Tm GTH-PBE-q23 GTH-PBE
4 6 0 13
0.50234443 2 17.68675860 -1.59907075
4 SOC
0.41312714 2 -3.20033933 4.64501695
-5.99669110
0.41759033 3 -3.17289513 2.80513657 0.00000000
-3.31908235 0.00000000
0.00000000
2.55564771 -6.24092488 7.42426380
19.74462887 -17.56901479
12.48639214
0.39281519 1 -1.44965467
0.11677823
0.24385920 1 -28.31696046
0.02372319
#
Yb GTH-PBE-q24 GTH-PBE
4 6 0 14
0.49808783 2 17.08328394 -1.56295270
4 SOC
0.40553079 2 -3.55061134 5.03314458
-6.49776171
0.42489671 3 -3.13538311 2.14082491 0.00000000
-2.53305819 0.00000000
0.00000000
-0.03061526 2.18978914 -2.38963165
-6.56936572 5.65490060
-4.01896790
0.44507157 1 -0.91407703
0.06796310
0.23857822 1 -29.66528314
0.02565096
#
Lu GTH-PBE-q25 GTH-PBE
4 6 1 14
0.49611621 2 18.63208417 -1.51663710
4 SOC
0.39319895 2 -5.65573977 6.47885270
-8.36416287
0.41028936 3 -4.66078088 2.84645630 0.00000000
-3.36797252 0.00000000
0.00000000
-1.45526864 6.93159024 -7.42062918
-20.55578405 17.56041370
-12.48027930
0.43890201 1 -1.52277808
0.06950855
0.23494399 1 -32.20596727
0.02740377
#
Hf GTH-PBE-q12 GTH-PBE
4 6 2
0.56000000 2 15.52236567 -2.43356678
3 SOC
0.31182849 3 -10.91013059 27.37264587 -14.96156977
-59.67292892 38.63060703
-30.66209376
0.36196660 3 -9.65170049 9.22329739 0.00000000
-10.91315264 0.00000000
0.00000000
0.25433226 2.89231345 -3.44888647
-9.16410141 8.16155501
-5.80046050
0.41579070 2 -2.74891464 0.48133335
-0.54578072
0.07470137 0.01580845
-0.01792510
#
Ta GTH-PBE-q13 GTH-PBE
4 6 3
0.55000000 2 13.38520167 -2.25392008
3 SOC
0.40088312 3 -4.43670899 4.17648934 1.87560787
-2.34114813 -4.84279868
3.84385229
0.35654936 3 -7.62442808 8.17895534 0.00000000
-9.67747047 0.00000000
0.00000000
1.12324816 0.67250512 -0.97730022
-2.42277460 2.31271443
-1.64365843
0.41822925 2 -1.11356085 -0.87533080
0.99253183
0.07060129 0.00876170
-0.00993484
#
Ta GTH-PBE-q5
2 0 3
0.74400000 1 9.83934257
3 SOC
0.45239666 2 6.12338066 -2.16890335
2.80004218
0.75164390 2 1.64970103 -2.51481038
2.97556377
0.67406021 -1.28529463
1.52078112
0.50114181 2 -12.42334477 9.01473381
-10.22174735
-0.08463039 0.21860129
-0.24787056
#
W GTH-PBE-q14 GTH-PBE
4 6 4
0.54000000 2 13.41481123 -2.21345603
3 SOC
0.39702790 3 -4.14121089 3.83542346 2.23317927
-1.31924404 -5.76604408
4.57665561
0.35353069 3 -7.45623626 8.11232637 0.00000000
-9.59863401 0.00000000
0.00000000
1.42485618 -0.04791036 -0.23348205
-0.33202370 0.55251937
-0.39267845
0.41210703 2 -0.95466075 -1.06744623
1.21037026
0.07015958 0.01318853
-0.01495438
#
W GTH-PBE-q6
2 0 4
0.71900000 1 10.69989013
3 SOC
0.46755372 2 5.80350289 -2.07063257
2.67317516
0.72666463 2 1.78871915 -2.55415819
3.02212073
0.70941707 -1.36284306
1.61253765
0.49929065 2 -10.59832562 6.44789319
-7.31122365
-0.10122950 0.22114149
-0.25075088
#
Re GTH-PBE-q15 GTH-PBE
4 6 5
0.53000000 2 13.46263143 -2.23492240
3 SOC
0.39380077 3 -3.71748055 3.15477903 2.85593500
0.57237640 -7.37399245
5.85292506
0.35253332 3 -7.05340425 7.56675835 0.00000000
-8.95310922 0.00000000
0.00000000
0.48781828 2.51603934 -2.67688069
-7.43361600 6.33465589
-4.50207359
0.40186765 2 -0.90002359 -1.14917105
1.30303749
0.07649146 0.01299626
-0.01473637
#
Re GTH-PBE-q7
2 0 5
0.69300000 1 11.96194160
3 SOC
0.46331539 2 6.08700876 -2.19137969
2.82905901
0.70964824 2 1.81506156 -2.35412193
2.78543463
0.69313998 -1.31294961
1.55350293
0.47606454 2 -12.39371002 8.00629664
-9.07828707
-0.11238482 0.25543977
-0.28964148
#
Os GTH-PBE-q16 GTH-PBE
4 6 6
0.52000000 2 13.46303008 -2.24116983
3 SOC
0.39012207 3 -3.27416829 2.36003137 3.61101851
2.82653464 -9.32360969
7.40038577
0.34945025 3 -6.89928214 7.52931882 0.00000000
-8.90881017 0.00000000
0.00000000
0.54785930 2.46435737 -2.55981011
-7.17756040 6.05761634
-4.30518011
0.39284207 2 -0.94268282 -1.08157042
1.22638558
0.08081206 0.01626524
-0.01844305
#
Os GTH-PBE-q8
2 0 6
0.66700000 1 13.07904899
3 SOC
0.49576015 2 4.35033878 -1.49680274
1.93236403
0.70116140 2 1.81669550 -1.99815917
2.36425382
0.65252379 -1.16198770
1.37488239
0.47117333 2 -10.99598697 5.97918090
-6.77975387
-0.12910182 0.26738080
-0.30318133
#
Ir GTH-PBE-q17 GTH-PBE
4 6 7
0.51000000 2 13.41080576 -2.34194822
3 SOC
0.38726411 3 -2.51628491 1.05519006 4.67505628
6.24173509 -12.07094340
9.58101430
0.34608307 3 -6.52615069 7.35318392 0.00000000
-8.70040455 0.00000000
0.00000000
0.31484605 3.24759365 -3.24130779
-9.23888776 7.67033419
-5.45134725
0.37881290 2 -0.85595250 -1.17535111
1.33272289
0.10055806 0.00337529
-0.00382722
#
Ir GTH-PBE-q9
2 0 7
0.64100000 1 14.58181397
3 SOC
0.51010474 2 3.71524999 -1.26263745
1.63005794
0.68489160 2 1.91910152 -1.89619458
2.24360769
0.67464477 -1.13818413
1.34671763
0.47173508 2 -8.85603130 3.17025312
-3.59472915
-0.15231734 0.28618874
-0.32450753
#
Pt GTH-PBE-q10
1 0 9
0.61600000 1 11.31363525
3 SOC
0.55090426 2 4.73349110 -1.78459401
2.30390096
0.67413781 2 2.53479850 -1.77806555
2.10383553
0.68131890 -1.13737593
1.34576135
0.45739243 2 -7.26401101 2.55866480
-2.90125318
-0.13179902 0.26337958
-0.29864437
#
Pt GTH-PBE-q18 GTH-PBE
3 6 9
0.50000000 2 8.81432324 -0.29250943
3 SOC
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
0.35156689 2.38906445 -2.06064115
-6.25743244 4.87636699
-3.46565992
0.34053206 2 -8.58990455 9.41012200
-10.67007542
0.18032724 0.02920945
-0.03312040
#
Au GTH-PBE-q11 GTH-PBE
1 0 10
0.59000000 1 10.51717881
3 SOC
0.54384733 2 5.78681103 -2.25067966
2.90561495
0.60917298 2 4.28404873 -4.07128520
4.81720962
1.21911104 -2.38187511
2.81827264
0.43730922 2 -7.40328124 3.01019307
-3.41323811
-0.12113041 0.26246301
-0.29760507
#
Au GTH-PBE-q19
3 6 10
0.49000000 1 8.36945885
3 SOC
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
0.18370022 2.64213942 -2.01606276
-6.48265855 4.77087526
-3.39068639
0.34037313 2 -8.80458432 9.49191532
-10.76282032
0.15609346 0.06062427
-0.06874145
#
Hg GTH-PBE-q12 GTH-PBE
2 0 10
0.57000000 1 8.46784734
3 SOC
0.52978669 2 7.37124306 -2.96994403
3.83418126
0.63516596 3 3.55116141 -1.72290935 0.00000000
2.03857383 0.00000000
0.00000000
0.97627823 -1.29430950 0.55490433
2.45527872 -1.31314330
0.93325792
0.40798543 2 -8.61398015 5.00756120
-5.67804069
-0.09794385 0.26202008
-0.29710284
#
Tl GTH-PBE-q13 GTH-PBE
2 1 10
0.55000000 1 12.29058515
3 SOC
0.51280306 2 7.19017017 -2.86301073
3.69613096
0.57711505 3 4.76094580 -3.67332496 0.00000000
4.34633671 0.00000000
0.00000000
1.35297827 -2.28901237 0.68067754
3.84162025 -1.61077704
1.14478780
0.39323001 2 -11.01268700 6.42159202
-7.28140093
-0.11559254 0.30671016
-0.34777664
#
Tl GTH-PBE-q3
2 1
0.63000000 1 1.45272083
3 SOC
0.78076788 3 0.37973043 1.20912802 -0.45856792
-2.30683834 1.18401727
-0.93978457
0.89705009 2 -0.02423596 0.58235582
-0.68905269
0.18274699 -0.00921547
0.01090389
1.09379194 1 0.22764152
0.01256903
#
Pb GTH-PBE-q14
2 2 10
0.53000000 1 12.57214281
3 SOC
0.49554891 2 8.42980665 -3.44005610
4.44109332
0.56934785 3 4.98150638 -2.89639920 0.00000000
3.42706575 0.00000000
0.00000000
1.61384844 -2.17491530 1.71513508
5.42883283 -4.05875039
2.88457546
0.40422413 2 -6.81491262 1.83782673
-2.08389964
-0.14916233 0.31992302
-0.36275861
#
Pb GTH-PBE-q4 GTH-PBE
2 2
0.61750000 1 4.67238428
3 SOC
0.62235881 3 0.87991768 2.08114784 -1.43125710
-5.01469016 3.69548994
-2.93320421
0.81200202 2 0.15345679 0.47889785
-0.56663958
0.27466972 -0.02305844
0.02728312
1.02501525 1 0.30170206
0.01870296
#
Bi GTH-PBE-q15
2 3 10
0.51000000 1 13.39622231
3 SOC
0.48120446 2 9.54548100 -3.94511418
5.09312050
0.54894636 3 5.63359371 -3.17713769 0.00000000
3.75924002 0.00000000
0.00000000
1.61410367 -2.26162040 1.01570961
4.36698694 -2.40360764
1.70825672
0.39730251 2 -6.03753705 0.92523553
-1.04911848
-0.17397466 0.35675867
-0.40452630
#
Bi GTH-PBE-q5 GTH-PBE
2 3
0.60500000 1 7.94575692
3 SOC
0.58223216 3 0.64373527 2.24761617 -1.44060063
-5.24479711 3.71961484
-2.95235275
0.76639400 2 0.21253292 0.37983417
-0.44942585
0.33910609 -0.02108594
0.02494923
0.96565479 1 0.34729822
0.02035678
#
Po GTH-PBE-q6 GTH-PBE
2 4
0.59250000 1 8.13432566
3 SOC
0.80422357 3 0.32633408 0.10539986 0.52809414
0.72287456 -1.36353322
1.08227094
0.81703652 2 0.15801481 0.37530247
-0.44406387
0.23215645 0.02511538
-0.02971692
0.89014943 1 0.46253238
0.02706723
#
At GTH-PBE-q7 GTH-PBE
2 5
0.58000000 1 14.21716853
3 SOC
0.66580683 3 -0.37891203 0.66112626 0.27884944
-0.39996168 -0.71998616
0.57147130
0.65241195 2 0.26704745 0.32622823
-0.38599845
0.66100264 -0.11918597
0.14102275
0.85406059 1 0.45259467
0.03023997
#
Rn GTH-PBE-q8 GTH-PBE
2 6
0.57000000 1 16.20061781
3 SOC
0.63480802 3 -0.58199405 0.80312797 0.29738605
-0.55313531 -0.76784748
0.60946004
0.64710877 2 0.16927880 0.30517348
-0.36108613
0.64375030 -0.05907890
0.06990310
0.80634271 1 0.51103874
0.03732898
#
Ac GTH-PBE-q11
4 6 1
0.49000000 2 50.86278137 -5.56775618
4 SOC
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
3.91242028 -7.34598586 2.66237628
13.12433816 -6.30033219
4.47767956
0.78831284 2 0.23978903 0.59309731
-0.67250914
0.03667739 -0.00452836
0.00513468
0.33073367 1 -15.95176502
0.03132342
#
Ac GTH-PBE-q29
6 12 11
0.24500000 2 169.29361550 -8.10434686
4 SOC
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
21.22252991 -27.68790106 12.15287793
52.99345468 -28.75895818
20.43914436
0.30637345 2 1.34627068 -1.80232651
2.04364617
-0.05027721 0.44998869
-0.51023922
0.22824512 1 0.31138755
0.24879325
#
Th GTH-PBE-q12
4 6 2
0.49000000 2 49.55786674 -4.67207708
4 SOC
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
4.75772053 -7.01713957 3.01597796
13.32393485 -7.13710650
5.07237950
0.76746894 2 0.21347167 0.59047854
-0.66953973
0.03478725 0.00323217
-0.00366493
0.32932562 1 -16.52656902
0.03169487
#
Th GTH-PBE-q30
6 12 12
0.24500000 2 150.17650670 -10.79015291
4 SOC
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
11.44740859 -5.25013473 -3.97448828
-0.40487366 9.40535590
-6.68443640
0.55016400 2 0.70703414 -0.46593421
0.52831973
0.27713831 -0.19704555
0.22342865
0.26468612 1 -0.00859379
0.08437598
#
Pa GTH-PBE-q13
4 6 1 2
0.48500000 2 49.77782695 -4.30053945
4 SOC
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
5.46168367 -8.34690550 3.47934058
15.66876321 -8.23362258
5.85167931
0.72646559 2 0.37393007 0.46173976
-0.52356367
0.04389862 0.00205702
-0.00233245
0.32684068 1 -16.76263558
0.03275845
#
Pa GTH-PBE-q31
6 12 11 2
0.24250000 2 150.19882800 -11.12938771
4 SOC
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
14.80301974 -11.05517910 1.90624322
16.25426855 -4.51099478
3.20598795
0.54434590 2 0.77426912 -0.49954660
0.56643260
0.28834071 -0.19914181
0.22580559
0.26125191 1 -0.11570212
0.08549848
#
U GTH-PBE-q14
4 6 1 3
0.48000000 2 48.87354675 -4.57722931
4 SOC
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
4.07214616 -4.23382451 1.41871672
7.37147569 -3.35729652
2.38604847
0.67842129 2 0.54138665 0.47808584
-0.54209839
0.06154661 -0.00473957
0.00537417
0.32142444 1 -16.65721471
0.03551513
#
U GTH-PBE-q14_old
4 6 1 3
0.48000000 2 48.86182633 -4.59713581
4 SOC
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
4.13946448 -4.41470018 1.59048432
7.87145752 -3.76377285
2.67493336
0.67885536 2 0.53789816 0.48180765
-0.54631852
0.06132316 -0.00468730
0.00531490
0.32134043 1 -16.65115610
0.03554891
#
U GTH-PBE-q32
6 12 11 3
0.24000000 2 151.02187550 -12.05891406
4 SOC
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
9.06354743 0.43642879 -7.01046859
-12.18775055 16.58979659
-11.79045657
0.52782702 2 0.96820465 -0.63182672
0.71642416
0.31518768 -0.21842699
0.24767293
0.25665503 1 -0.15828618
0.08867623
#
Np GTH-PBE-q15
4 6 1 4
0.47500000 2 47.17711220 -4.09308134
4 SOC
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
4.62842528 -5.49771821 2.18632486
10.14488537 -5.17378893
3.67703927
0.68727669 2 0.38507600 0.54049482
-0.61286352
0.05149446 0.00279180
-0.00316560
0.31619745 1 -16.93327340
0.03738437
#
Np GTH-PBE-q33
6 12 11 4
0.23750000 2 151.39125680 -12.82282941
4 SOC
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
7.21389827 5.35215047 -11.95592974
-26.23754947 28.29289367
-20.10790983
0.51543337 2 1.15871234 -0.75460740
0.85564436
0.33843345 -0.23277192
0.26393855
0.24971313 1 -0.21093255
0.09660532
#
Pu GTH-PBE-q16
4 6 0 6
0.47000000 2 47.05386065 -3.39784374
4 SOC
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
6.11369988 -9.49753692 4.31849466
18.42727223 -10.21942357
7.26299862
0.67138733 2 0.41632791 0.42152676
-0.47796642
0.05426267 0.00503388
-0.00570788
0.31645669 1 -17.04937375
0.03815443
#
Pu GTH-PBE-q34
6 12 10 6
0.23500000 2 151.95017040 -12.95192448
4 SOC
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
4.55153743 11.71123150 -15.58326342
-39.80067301 36.87673187
-26.20848923
0.50472158 2 1.22835902 -0.79838388
0.90528222
0.36196951 -0.24803571
0.28124605
0.24734238 1 -0.31410592
0.09761850
#
Am GTH-PBE-q17
4 6 0 7
0.46500000 2 46.44887653 -3.30689271
4 SOC
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
7.86939707 -13.50815375 8.01388554
29.32496031 -18.96431449
13.47803905
0.65670875 2 0.41682240 0.43799579
-0.49664054
0.05739867 0.00599389
-0.00679643
0.31134893 1 -17.37147973
0.04063134
#
Am GTH-PBE-q35
6 12 10 7
0.23250000 2 153.36102340 -13.56557120
4 SOC
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
6.28345738 9.02380319 -14.30831416
-34.49826887 33.85965124
-24.06423401
0.49345528 2 1.37810717 -0.89158857
1.01096641
0.38791432 -0.26455756
0.29998007
0.24177902 1 -0.38222766
0.10487220
#
Cm GTH-PBE-q18
4 6 1 7
0.46000000 2 44.45830128 -2.71887795
4 SOC
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
4.63017022 -4.53526957 1.63606985
8.09001011 -3.87164791
2.75160073
0.66912314 2 0.21991444 0.53681111
-0.60868658
0.04399509 0.01666893
-0.01890079
0.30849011 1 -17.31871635
0.04277872
#
Cm GTH-PBE-q36
6 12 11 7
0.23000000 2 153.86693490 -14.51781101
4 SOC
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
2.61726112 17.35830079 -19.77408755
-53.45945855 46.79403184
-33.25676701
0.47799309 2 1.71071732 -1.11919866
1.26905199
0.42497987 -0.29261500
0.33179422
0.23572580 1 -0.36643270
0.11373604
#
Bk GTH-PBE-q19
4 6 0 9
0.45500000 2 44.64186925 -2.69685384
4 SOC
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
9.87871134 -19.66926291 11.39281840
42.24029086 -26.96032904
19.16084907
0.63190588 2 0.40787660 0.42192985
-0.47842348
0.06207090 0.00936271
-0.01061632
0.30342938 1 -17.85867446
0.04528347
#
Bk GTH-PBE-q37
6 12 10 9
0.22750000 2 157.20358530 -15.01495194
4 SOC
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
2.09461217 20.84537661 -24.03237727
-64.67482526 56.87098453
-40.41851081
0.46527745 2 1.79944113 -1.18965343
1.34894020
0.46335347 -0.32401989
0.36740402
0.23449895 1 -0.44121587
0.11388315
#
Cf GTH-PBE-q20
4 6 0 10
0.45000000 2 42.65705689 -1.99079140
4 SOC
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
4.24700230 -2.99977698 -0.38117409
2.91478725 0.90202254
-0.64107221
0.61157533 2 0.42969828 0.38649613
-0.43824541
0.07041289 0.00934466
-0.01059584
0.30212964 1 -17.67294232
0.04703042
#
Cf GTH-PBE-q38
6 12 10 10
0.22500000 2 160.33879830 -16.13294644
4 SOC
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
2.79911122 20.50222782 -23.83324173
-63.93727583 56.39974383
-40.08359755
0.45814869 2 2.00378277 -1.30119439
1.47541575
0.48753867 -0.33620831
0.38122439
0.22750377 1 -0.47067063
0.12707295
#
Es GTH-PBE-q21
4 6 0 11
0.44500000 2 41.36910069 -1.61553886
4 SOC
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
4.66831727 -3.62211785 -0.04070515
4.21797978 0.09632596
-0.06845937
0.60081899 2 0.42659115 0.37379402
-0.42384258
0.07339699 0.01029864
-0.01167756
0.29832735 1 -17.84920902
0.04959787
#
Es GTH-PBE-q39
6 12 10 11
0.22250000 2 161.00235540 -16.65689444
4 SOC
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
1.63283323 24.22174965 -26.23435731
-72.33576466 62.08182036
-44.12187952
0.44738123 2 2.26690718 -1.47855560
1.67652446
0.52506665 -0.36374151
0.41244410
0.22782525 1 -0.45755416
0.12301067
#
Fm GTH-PBE-q22
4 6 0 12
0.44000000 2 39.77442009 -1.22954559
4 SOC
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
4.99058471 -3.94922513 0.22532785
5.04792270 -0.53322301
0.37896443
0.59902206 2 0.34962852 0.41940397
-0.47555941
0.06938937 0.01470970
-0.01667923
0.29487420 1 -17.88838894
0.05227368
#
Fm GTH-PBE-q40
6 12 10 12
0.22000000 2 163.79147600 -17.49470258
4 SOC
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
1.30105397 26.90725079 -29.36208518
-80.72048237 69.48337541
-49.38220401
0.44045308 2 2.45856295 -1.58020240
1.79178110
0.55270700 -0.37863420
0.42933083
0.22281579 1 -0.48883806
0.13278234
#
Md GTH-PBE-q23
4 6 0 13
0.43500000 2 38.62992726 -1.08247653
4 SOC
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
2.00506149 0.97125918 -2.21993589
-4.84506405 5.25332713
-3.73356750
0.58425155 2 0.37529137 0.43167387
-0.48947216
0.07747852 0.01198593
-0.01359077
0.29044722 1 -18.06344708
0.05547731
#
Md GTH-PBE-q41
6 12 10 13
0.21750000 2 164.84178560 -17.72713303
4 SOC
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
0.94757291 27.96942011 -28.64095471
-80.77668578 67.77686925
-48.16938102
0.42748516 2 2.72674274 -1.79169651
2.03159289
0.60657742 -0.42465154
0.48150959
0.21769826 1 -0.55790731
0.14408460
#
No GTH-PBE-q24
4 6 0 14
0.43000000 2 37.58090142 -0.67005129
4 SOC
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
1.66627053 1.37900177 -2.06102523
-5.06294958 4.87727588
-3.46630587
0.58685336 2 0.28132974 0.45492737
-0.51583915
0.06912608 0.01928616
-0.02186845
0.28747796 1 -18.24347081
0.05829061
#
No GTH-PBE-q42
6 12 10 14
0.21500000 2 164.49178550 -17.49236577
4 SOC
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
0.32821413 31.17757768 -32.02668964
-90.20936132 75.78898043
-53.86363100
0.43403789 2 2.62261276 -1.59475356
1.80828056
0.58429835 -0.37617265
0.42653969
0.21793802 1 -0.68417292
0.14030838
#
Lr GTH-PBE-q25
4 7 0 14
0.42500000 2 36.54066192 -0.00767878
4 SOC
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
3.22293293 -0.12978470 -1.62340912
-2.54916527 3.84168715
-2.73030746
0.55846666 2 0.34401143 0.42048558
-0.47678583
0.08747864 0.01841340
-0.02087883
0.28431075 1 -18.65156321
0.06138781
#
Lr GTH-PBE-q43
6 13 10 14
0.21250000 2 170.63112790 -19.14775592
4 SOC
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
-0.81362725 41.86341114 -44.09515589
-122.94516578 104.34818412
-74.16080878
0.50058902 2 1.64930176 -0.13507301
0.15315840
0.36556112 -0.00830132
0.00941281
0.22891982 1 -0.78476961
0.11316212
#
################################################################################
#
# PBESOL functional
#
################################################################################
#
B GTH-PBESOL-q3
2 1
0.42188166 2 -5.99194495 0.94658199
2 SOC
0.37186069 1 6.29208376
0.36287582 1 0.00000000
0.00086825
#
################################################################################
#
# OLYP functional
#
################################################################################
#
H GTH-OLYP-q1 GTH-OLYP
1
0.20000000 2 -4.16025705 0.71696182
0 SOC
#
B GTH-OLYP-q3
2 1
0.40824397 2 -5.84551716 0.92100194
2 SOC
0.37035120 1 6.31003106
0.35773831 1 0.00000000
0.00090143
#
C GTH-OLYP-q4
2 2
0.33266812 2 -8.65195820 1.32052627
2 SOC
0.30204607 1 9.62061855
0.29182215 1 0.00000000
0.00206435
#
N GTH-OLYP-q5
2 3
0.28091145 2 -12.16718730 1.82099926
2 SOC
0.25510834 1 13.61560292
0.24679335 1 0.00000000
0.00408137
#
O GTH-OLYP-q6 GTH-OLYP
2 4
0.24340006 2 -16.34721549 2.41772603
2 SOC
0.22079018 1 18.31443918
0.22008988 1 0.00000000
0.00674268
#
F GTH-OLYP-q7
2 5
0.21382039 2 -21.28598900 3.12167577
2 SOC
0.19453412 1 23.73308173
0.16302766 1 0.00000000
0.01894060
#
P GTH-OLYP-q5
2 3
0.43000000 1 -4.69763642
2 SOC
0.39666347 2 10.63544240 -3.29388139
4.25238258
0.44942590 2 2.88712442 0.00000000
0.00000000
0.02517608 -0.01988705
0.02353068
#
S GTH-OLYP-q6
2 4
0.42000000 1 -5.70095751
2 SOC
0.36360282 2 13.23499116 -4.28266416
5.52889566
0.40854250 2 3.70359686 0.00000000
0.00000000
0.03453799 -0.02612078
0.03090652
#
Cl GTH-OLYP-q7
2 5
0.41000000 1 -6.18936120
2 SOC
0.33820768 2 15.35745265 -4.99108675
6.44346529
0.37732312 2 4.35487695 0.00000000
0.00000000
0.04504656 -0.03225999
0.03817053
#
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