/
GTH_POTENTIALS
4620 lines (4620 loc) · 164 KB
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GTH_POTENTIALS
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################################################################################
#
# Potential data base file for CP2K (Quickstep)
#
################################################################################
#
# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
# -----------------------------------------------------
#
# History: - Creation (12.12.1999, Matthias Krack)
# - Electronic configurations added (11.05.2000, MK)
# - GTH-PP for first-row transition metal added (18.03.2003, MK)
# - Automatic update (16.12.2003, MK)
# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK)
# - Set default GTH PPs (12.08.2016, MK)
# - Last update (02.04.2024, MK)
#
# Literature: - S. Goedecker, M. Teter, and J. Hutter,
# Phys. Rev. B 54, 1703 (1996)
# - C. Hartwigsen, S. Goedecker, and J. Hutter,
# Phys. Rev. B 58, 3641 (1998)
# - M. Krack,
# Theor. Chem. Acc. 114, 145 (2005)
#
# GTH-potential format:
#
# Element symbol Name of the potential Alias names
# n_elec(s) n_elec(p) n_elec(d) ...
# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl)
# nprj
# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1))
# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2))
# . . .
# . . .
# . . .
# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
# i=1,nprj_ppnl(nprj))
#
# n_elec : Number of electrons for each angular momentum quantum number
# (electronic configuration -> s p d ...)
# r_loc : Radius for the local part defined by the Gaussian function
# exponent alpha_erf
# nexp_ppl : Number of the local pseudopotential functions
# cexp_ppl : Coefficients of the local pseudopotential functions
# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
# r : Radius of the non-local part for angular momentum quantum number l
# defined by the Gaussian function exponents alpha_prj_ppnl
# nprj_ppnl: Number of the non-local projectors for the angular momentum
# quantum number l
# hprj_ppnl: Coefficients of the non-local projector functions
#
################################################################################
#
# BLYP functional
#
################################################################################
#
H GTH-BLYP-q1 GTH-BLYP
1
0.20000000 2 -4.19596147 0.73049821
0
#
He GTH-BLYP-q2 GTH-BLYP
2
0.20000000 2 -9.14737128 1.71197792
0
#
Li GTH-BLYP-q3 GTH-BLYP
3
0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957
0
#
Be GTH-BLYP-q4 GTH-BLYP
4
0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474
0
#
B GTH-BLYP-q3 GTH-BLYP
2 1
0.42407181 2 -6.10890761 0.98586957
2
0.37086003 1 6.34339578
0.34936716 0
#
C GTH-BLYP-q4 GTH-BLYP
2 2
0.33806609 2 -9.13626871 1.42925956
2
0.30232223 1 9.66551228
0.28637912 0
#
N GTH-BLYP-q5 GTH-BLYP
2 3
0.28287094 2 -12.73646720 1.95107926
2
0.25523449 1 13.67893172
0.24313253 0
#
O GTH-BLYP-q6 GTH-BLYP
2 4
0.24342026 2 -16.99189235 2.56614206
2
0.22083140 1 18.38885102
0.21720070 0
#
F GTH-BLYP-q7 GTH-BLYP
2 5
0.21384014 2 -21.90241518 3.27597572
2
0.19459028 1 23.79658295
0.18786326 0
#
Ne GTH-BLYP-q8 GTH-BLYP
2 6
0.19000000 2 -28.61959769 4.15549516
2
0.17823784 2 27.95784886 0.83365601
-1.07624528
0.15276372 1 0.33116999
#
Na GTH-BLYP-q1
1
0.69776697 1 -1.37447347
2
0.73364610 2 1.58066758 -0.03315581
0.04280397
0.89412359 1 0.32941028
#
Na GTH-BLYP-q9 GTH-BLYP
3 6
0.18000000 2 -8.89736724 3.95542446
2
0.14032741 1 38.64061548
0.14772823 1 -7.58510197
#
Na GTH-BLYP-q9_old
3 6
0.23396502 2 -2.68948346 -0.50947770
2
0.14977690 1 32.85715860
0.12319901 1 -13.99900802
#
Mg GTH-BLYP-q10 GTH-BLYP
4 6
0.20098403 2 -19.33029317 2.86005812
2
0.14107967 1 40.67473040
0.10456134 1 -10.73617094
#
Mg GTH-BLYP-q2
2
0.61697665 1 -3.24611921
2
0.60092845 2 3.64729616 -0.76401307
0.98633664
0.70217751 1 0.94952736
#
Al GTH-BLYP-q3 GTH-BLYP
2 1
0.45000000 1 -7.66683204
2
0.49773601 2 6.46303151 -1.58386957
2.04476682
0.56545785 1 1.81826715
#
Si GTH-BLYP-q4 GTH-BLYP
2 2
0.44000000 1 -6.25958674
2
0.44465247 2 8.31460936 -2.33277947
3.01160535
0.50279207 1 2.33241791
#
P GTH-BLYP-q5 GTH-BLYP
2 3
0.43000000 1 -5.92953335
2
0.40286945 2 10.41483915 -3.13168757
4.04299126
0.45245811 1 2.95358263
#
S GTH-BLYP-q6 GTH-BLYP
2 4
0.42000000 1 -5.98880045
2
0.36973266 2 12.55648450 -3.91290459
5.05153810
0.41287571 1 3.58772114
#
Cl GTH-BLYP-q7 GTH-BLYP
2 5
0.41000000 1 -6.35705212
2
0.34311864 2 14.68134781 -4.64034312
5.99065720
0.38113517 1 4.22292428
#
Ar GTH-BLYP-q8 GTH-BLYP
2 6
0.40000000 1 -7.10000000
2
0.32154985 2 16.80099893 -5.32871056
6.87933576
0.35544413 1 4.87719604
#
K GTH-BLYP-q9 GTH-BLYP
3 6
0.40000000 2 -2.88013377 -1.21143500
2
0.30634684 2 17.51002284 -5.61037883
7.24296793
0.32105825 2 6.90321066 -2.19925814
2.60219733
#
Ca GTH-BLYP-q10 GTH-BLYP
4 6
0.39000000 2 -4.03561119 -1.61257448
3
0.28936507 2 20.42566030 -7.23674813
9.34260166
0.31177925 2 7.53169389 -2.08537690
2.46745122
0.69141876 1 0.05522276
#
Sc GTH-BLYP-q11 GTH-BLYP
4 6 1
0.37687548 2 9.84009747 -1.16586015
3
0.35998897 2 3.30610316 2.54796421
-3.28940766
0.22099375 2 -0.43488219 6.46425824
-7.64861350
0.23338021 1 -10.13403863
#
Ti GTH-BLYP-q12 GTH-BLYP
4 6 2
0.38000000 2 8.71144218 -0.70028677
3
0.33777078 2 2.57526386 3.69297065
-4.76760461
0.24253135 2 -4.63054123 8.87087502
-10.49616087
0.24331694 1 -9.40665268
#
V GTH-BLYP-q13 GTH-BLYP
4 6 3
0.37500000 2 7.09567441 -0.32225919
3
0.32984260 2 1.99203993 4.73916314
-6.11823331
0.24621323 2 -5.54974480 8.76420181
-10.36994343
0.24115328 1 -9.44436162
#
Cr GTH-BLYP-q14 GTH-BLYP
3 6 5
0.37000000 2 5.81498098 -0.67571792
3
0.31671447 2 2.60698311 5.06715750
-6.54167220
0.23961307 2 -4.66668172 7.57290229
-8.96037883
0.22092939 1 -11.18989241
#
Mn GTH-BLYP-q15 GTH-BLYP
4 6 5
0.36500000 2 6.17870291 -0.44450988
3
0.29784355 2 1.69433567 6.39053422
-8.25014420
0.24582549 2 -6.53742440 7.84591162
-9.28340782
0.22244655 1 -11.66961579
#
Fe GTH-BLYP-q16 GTH-BLYP
4 6 6
0.36000000 2 7.01102510 -0.22274667
3
0.27620533 2 0.61149598 7.99235733
-10.31808895
0.24713005 2 -8.71055592 8.68416924
-10.27524761
0.22353398 1 -12.41150401
#
Co GTH-BLYP-q17 GTH-BLYP
4 6 7
0.35500000 2 3.43297847 0.61491331
3
0.27555403 2 0.19362864 9.18128009
-11.85298162
0.24312795 2 -8.92204873 9.23263048
-10.92419570
0.22362456 1 -11.75878279
#
Ni GTH-BLYP-q18 GTH-BLYP
4 6 8
0.35000000 2 4.07602942 0.23312841
3
0.25714683 2 0.09878517 10.14864210
-13.10184061
0.24975271 2 -8.34861501 7.26677120
-8.59815964
0.21247761 1 -13.67293293
#
Cu GTH-BLYP-q11 GTH-BLYP
1 0 10
0.53000000 0
3
0.43078178 3 10.29852604 -6.05837033 1.70054574
10.58726032 -4.39079021
3.48508169
0.55080544 2 2.74458701 -0.86295510
1.02106225
0.26558610 1 -12.66158247
#
Cu GTH-BLYP-q19
3 6 10
0.34500000 2 0.00729001 1.26270041
3
0.25025136 2 0.78207556 10.69795592
-13.81100171
0.22145058 2 -13.10305990 14.86802590
-17.59208548
0.21548515 1 -12.45211713
#
Zn GTH-BLYP-q12 GTH-BLYP
2 0 10
0.51000000 0
3
0.39855016 3 11.95945993 -8.66522085 2.80807710
15.75408976 -7.25042390
5.75484556
0.54556247 2 2.51050004 -0.44032483
0.52099937
0.25168465 1 -14.32309848
#
Zn GTH-BLYP-q20
4 6 10
0.34000000 2 0.69029187 1.23803712
3
0.24511603 2 -1.58948215 12.87573398
-16.62250109
0.23151219 2 -10.91449266 9.54377070
-11.29234178
0.20860634 1 -14.24182139
#
Ga GTH-BLYP-q13 GTH-BLYP
2 1 10
0.49000000 0
3
0.39467346 3 12.48450375 -7.17987436 1.92607131
12.40193316 -4.97309473
3.94727157
0.58027448 2 1.59145844 0.32153951
-0.38045068
0.23867979 1 -16.11979876
#
Ga GTH-BLYP-q3
2 1
0.56000000 0
3
0.57532960 3 2.06609505 1.21904266 -0.87326380
-2.99414098 2.25475743
-1.78965823
0.67710486 2 0.14524752 0.72041368
-0.85240496
0.94154174 1 0.10030959
#
Ge GTH-BLYP-q4 GTH-BLYP
2 2
0.54000000 0
3
0.42737427 3 7.55651469 -0.07090242 -1.72596317
-2.71574467 4.45641774
-3.53717192
0.57489897 2 0.80056266 0.71307408
-0.84372063
0.78547258 1 0.21870790
#
As GTH-BLYP-q5 GTH-BLYP
2 3
0.52000000 0
3
0.45698284 3 5.57976394 0.11777254 -0.99243898
-1.76624582 2.56246643
-2.03389468
0.55494716 2 1.00097684 0.68325082
-0.80843328
0.68498074 1 0.34818137
#
Se GTH-BLYP-q6 GTH-BLYP
2 4
0.51000000 0
3
0.43367514 3 6.43369922 -0.22063995 -1.17545323
-1.62702987 3.03500718
-2.40896227
0.47248310 2 2.23970327 0.40191857
-0.47555647
0.60911821 1 0.49494679
#
Br GTH-BLYP-q7 GTH-BLYP
2 5
0.50000000 0
3
0.43612268 3 6.23128313 0.21889262 -1.12467641
-2.11187548 2.90390201
-2.30490077
0.45379296 2 2.46574310 0.49636818
-0.58731075
0.53315603 1 0.74724056
#
Kr GTH-BLYP-q8 GTH-BLYP
2 6
0.50000000 0
3
0.42362066 3 6.37382917 0.49858632 -1.41991709
-2.95316749 3.66621015
-2.90996409
0.43391338 2 2.63230352 0.64517712
-0.76338386
0.51315369 1 0.70954468
#
Rb GTH-BLYP-q9
3 6
0.49000000 2 5.75447985 -0.48374192
3
0.25518839 2 30.72215135 -12.19094908
15.73844759
0.33800292 1 4.39362252
0.58372659 1 0.18537105
#
Sr GTH-BLYP-q10 GTH-BLYP
4 6
0.48000000 2 6.75494554 -1.12140847
3
0.27574829 2 20.90591056 -7.66251431
9.89226343
0.27951874 2 11.83709620 -11.14034857
13.18143819
0.53145306 1 0.32212393
#
Y GTH-BLYP-q11 GTH-BLYP
4 6 1
0.47500000 2 12.12173196 -2.23590662
3
0.24768420 2 22.15257967 -7.66355161
9.89360259
0.29467778 2 5.85308697 -5.77308732
6.83080904
0.45213814 2 1.12663777 -1.27929123
1.45057990
#
Zr GTH-BLYP-q12 GTH-BLYP
4 6 2
0.47000000 2 7.68287419 -1.83482397
3
0.26098833 2 22.58608773 -8.39346102
10.83591158
0.28950143 2 8.50003567 -5.29014738
6.25938680
0.57680903 2 0.04082300 0.26426022
-0.29964293
#
Mo GTH-BLYP-q14 GTH-BLYP
3 6 5
0.43000000 2 28.10289595 -4.36588317
3
0.34238035 2 -0.06850864 2.98011244
-3.84730862
0.41442576 2 -0.15765657 -0.95307240
1.12769047
0.42539061 2 1.13742343 -2.64549690
2.99971152
#
Ru GTH-BLYP-q16 GTH-BLYP
3 6 7
0.43000000 2 26.85974124 -5.05749455
3
0.33894617 2 -0.50446833 3.70095133
-4.77790762
0.42823486 2 0.15024145 -1.32523126
1.56803477
0.43752832 2 1.52972881 -2.96335285
3.36012630
#
Rh GTH-BLYP-q17 GTH-BLYP
3 6 8
0.42000000 2 27.21859006 -5.26666561
3
0.33775970 2 -0.37805742 3.85156484
-4.97234883
0.40476998 2 -0.26519119 -0.79135076
0.93633885
0.43219447 2 1.68856873 -3.13689837
3.55690842
#
Pd GTH-BLYP-q18 GTH-BLYP
2 6 10
0.41000000 2 26.65379780 -4.86862194
3
0.33643267 2 -0.66218232 4.36901475
-5.64037379
0.41121734 2 -0.16335747 -0.94666822
1.12011294
0.44038158 2 1.64374463 -3.09751466
3.51225149
#
Ag GTH-BLYP-q11 GTH-BLYP
1 0 10
0.57000000 1 0.27329871
3
0.53113691 3 9.45447859 -4.73986410 0.59512748
7.08711317 -1.53661256
1.21964841
0.62572123 2 3.90619533 -1.71774975
2.03246891
0.40832785 2 -2.77610164 -0.36178338
0.41022380
#
Ag GTH-BLYP-q19
3 6 10
0.40000000 2 24.37631116 -4.16834876
3
0.31731325 2 0.69929536 4.25162666
-5.48882642
0.41393281 2 -0.30767006 -0.44941724
0.53175765
0.45569543 2 1.75618266 -3.09368795
3.50791241
#
In GTH-BLYP-q13 GTH-BLYP
2 1 10
0.53000000 1 3.57797710
3
0.47995615 3 11.20107941 -6.26219645 1.21444270
10.05975207 -3.13567758
2.48886692
0.56617182 2 4.78019859 -2.24059762
2.65111085
0.37728287 2 -4.24415179 -0.59846912
0.67860020
#
In GTH-BLYP-q3
2 1
0.61000000 1 3.20683546
3
0.72668632 3 0.70288050 1.01907230 -0.54239646
-2.19782459 1.40046163
-1.11158196
0.85226033 2 0.01176733 0.48673996
-0.57591849
1.06121328 1 0.15160282
#
Sb GTH-BLYP-q5 GTH-BLYP
2 3
0.59000000 1 7.71520811
3
0.56281517 3 1.46135468 1.28119333 -0.94856576
-3.19685579 2.44918625
-1.94398132
0.64746318 2 0.46086693 0.43857096
-0.51892416
0.85920174 1 0.31255771
#
Te GTH-BLYP-q6 GTH-BLYP
2 4
0.57500000 1 8.54112001
3
0.57657850 3 1.45132840 0.97095302 -0.49085149
-2.05186498 1.26737311
-1.00594622
0.60434855 2 0.70106128 0.40189978
-0.47553423
0.79625711 1 0.38178821
#
I GTH-BLYP-q7 GTH-BLYP
2 5
0.56000000 1 13.73638610
3
0.58939001 3 0.21393489 0.88456526 -0.02067022
-1.17558896 0.05337028
-0.04236135
0.54232717 2 0.28721066 0.46932671
-0.55531485
0.77040507 1 0.30709615
#
Xe GTH-BLYP-q8
2 6
0.56000000 1 8.59949070
3
0.49592925 3 2.81672987 1.44752782 -1.40786958
-4.15865041 3.63510361
-2.88527404
0.48311258 1 2.11273917
0.69721940 1 0.50983839
#
Cs GTH-BLYP-q9
3 6
0.54000000 2 33.07782844 -2.80842052
4
0.45607453 2 -3.56881717 2.63732767
-3.40477539
0.36820141 2 -5.01061387 0.77988492
-0.92277228
0.75684499 1 0.20052308
0.58463791 1 -1.70870691
#
Ba GTH-BLYP-q10 GTH-BLYP
4 6
0.54000000 2 24.53545105 -2.47807384
4
0.48569784 2 0.09387924 1.15171729
-1.48686063
0.39622579 2 0.84537359 -1.74106987
2.06006165
0.66014281 1 0.42755776
0.30049122 1 -19.65179380
#
Ba GTH-BLYP-q2
2
1.20000000 0
3
1.03638675 3 1.42164527 -0.44534139 -0.07451309
0.45373771 0.19239197
-0.15270639
1.25440147 2 0.73041014 -0.29211206
0.34563165
0.87881774 1 -0.85472852
#
Ce GTH-BLYP-q12 GTH-BLYP
4 6 1 1
0.52864798 2 19.13548995 -0.59690386
4
0.52094620 2 -0.55473220 1.70057992
-2.19543924
0.45984533 2 -0.92453341 1.99827739
-2.36439369
0.67639660 1 0.10451755
0.30436847 1 -17.54504586
#
Gd GTH-BLYP-q18 GTH-BLYP
4 6 1 7
0.52166157 2 18.16996137 -0.54313383
4
0.45763555 2 -2.89847533 3.94756205
-5.09628069
0.45903313 3 -3.22259659 2.93618073 -0.30453227
-3.98113568 0.72065489
-0.51217326
0.48380572 1 -0.84857548
0.27560057 1 -22.19038178
#
W GTH-BLYP-q14 GTH-BLYP
4 6 4
0.54000000 2 6.68380890 -0.31709158
3
0.39238521 3 -1.92936041 4.30955402 2.23540296
-1.92772713 -5.77178561
4.58121281
0.39242369 2 -5.22265341 6.11414396
-7.23435270
0.37281208 2 -6.46250589 7.70934709
-8.74157793
#
Au GTH-BLYP-q11 GTH-BLYP
1 0 10
0.59000000 1 10.81589381
3
0.52572747 2 6.71867015 -2.66620610
3.44205728
0.60526597 2 4.32132354 -4.09465015
4.84485539
0.43903160 2 -7.45153985 3.06802476
-3.47881309
#
Au GTH-BLYP-q19
3 6 10
0.49000000 2 9.10574107 -0.31170627
3
0.28881911 3 -5.84394846 25.76364500 -14.96878334
-57.60745060 38.64923240
-30.67687719
0.35793393 2 -6.87735522 7.88320706
-9.32753639
0.33407191 2 -8.71118504 9.49731666
-10.76894486
#
Pb GTH-BLYP-q4
2 2
0.61750000 1 5.33520808
3
0.62372070 3 0.77431309 2.33644883 -1.62011026
-5.65145200 4.18310671
-3.32023802
0.81430558 2 0.08023553 0.61572271
-0.72853293
0.95575855 1 0.39678153
#
Bi GTH-BLYP-q15
2 3 10
0.51000000 1 13.61415171
3
0.47534187 2 10.01031001 -4.17527106
5.39025176
0.54300464 2 5.84572146 -3.45677684
4.09011352
0.39904006 2 -5.95513083 0.85300728
-0.96721934
#
Bi GTH-BLYP-q5 GTH-BLYP
2 3
0.60500000 1 8.13212850
3
0.59003694 3 0.58526544 2.28713930 -1.46002100
-5.32740847 3.76975801
-2.99215266
0.77185023 2 0.16538598 0.48986468
-0.57961570
0.93145569 1 0.39528270
#
################################################################################
#
# BP functional
#
################################################################################
#
H GTH-BP-q1 GTH-BP
1
0.20000000 2 -4.18576872 0.72693955
0
#
He GTH-BP-q2 GTH-BP
2
0.20000000 2 -9.13007508 1.70547521
0
#
Li GTH-BP-q3 GTH-BP
3
0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183
0
#
Be GTH-BP-q4 GTH-BP
4
0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913
0
#
B GTH-BP-q3 GTH-BP
2 1
0.41689069 2 -5.92229378 0.92456157
2
0.37107711 1 6.29599634
0.35853552 0
#
C GTH-BP-q4 GTH-BP
2 2
0.33679692 2 -8.86848685 1.35447596
2
0.30241022 1 9.62271161
0.28961690 0
#
N GTH-BP-q5 GTH-BP
2 3
0.28309178 2 -12.45088915 1.87519554
2
0.25528977 1 13.63656889
0.24443710 0
#
O GTH-BP-q6 GTH-BP
2 4
0.24401839 2 -16.70590802 2.49292672
2
0.22086487 1 18.34759371
0.21290362 0
#
F GTH-BP-q7 GTH-BP
2 5
0.21448854 2 -21.61832219 3.20543202
2
0.19461036 1 23.75712327
0.18640875 0
#
Ne GTH-BP-q8 GTH-BP
2 6
0.19000000 2 -27.05603079 4.33563519
2
0.17609718 2 28.15075707 0.83365601
-1.07624528
0.19349680 1 -0.24066336
#
Na GTH-BP-q1
1
0.75473588 1 -2.13985326
2
0.72207334 2 2.08932802 -0.33891173
0.43753317
0.87531990 1 0.49722485
#
Na GTH-BP-q9 GTH-BP
3 6
0.18000000 2 -8.85742877 3.94154982
2
0.14021499 1 38.68824949
0.14800365 1 -7.53706805
#
Na GTH-BP-q9_old
3 6
0.21033221 2 1.69258850 0.50357981
2
0.13173054 1 40.12933608
0.14067337 1 -12.69190352
#
Mg GTH-BP-q10 GTH-BP
4 6
0.20344528 2 -19.14863290 2.82311627
2
0.14101308 1 40.61528144
0.10485644 1 -10.81236006
#
Al GTH-BP-q3 GTH-BP
2 1
0.45000000 1 -7.51792352
2
0.48626591 2 6.97775636 -1.91568248
2.47313545
0.56192765 1 1.85584177
#
Si GTH-BP-q4 GTH-BP
2 2
0.44000000 1 -6.31784112
2
0.43603553 2 8.90462481 -2.69406309
3.47802049
0.49841919 1 2.41937486
#
P GTH-BP-q5 GTH-BP
2 3
0.43000000 1 -5.89229627
2
0.39681575 2 10.93288778 -3.45803253
4.46430080
0.44912129 1 3.03004831
#
S GTH-BP-q6 GTH-BP
2 4
0.42000000 1 -6.03304243
2
0.36545997 2 13.05126503 -4.21706733
5.44421051
0.41024550 1 3.67822896
#
Cl GTH-BP-q7 GTH-BP
2 5
0.41000000 1 -6.39460178
2
0.34001772 2 15.11347341 -4.90811514
6.33634940
0.37914105 1 4.30633607
#
Ar GTH-BP-q8 GTH-BP
2 6
0.40000000 1 -7.10000000
2
0.31922565 2 17.15805529 -5.55332249
7.16930851
0.35391145 1 4.94347383
#
K GTH-BP-q9 GTH-BP
3 6
0.40000000 2 -3.20803677 -1.13958016
2
0.30531669 2 17.82113209 -5.62459155
7.26131647
0.31728644 2 7.27073764 -2.45836276
2.90877405
#
Ca GTH-BP-q10 GTH-BP
4 6
0.39000000 2 -5.15066460 -1.27635919
3
0.29180561 2 20.37501847 -6.39225402
8.25236446
0.30585091 2 8.08679088 -2.35194765
2.78286199
0.69084590 1 0.05057463
#
Sc GTH-BP-q11 GTH-BP
4 6 1
0.38500000 2 8.15113811 -0.54578786
3
0.36408582 2 2.63374349 3.01189542
-3.88834027
0.24337293 2 -2.59643301 7.97785436
-9.43952457
0.25316272 1 -8.16168667
#
Ti GTH-BP-q12 GTH-BP
4 6 2
0.38000000 2 8.75240544 -0.72051287
3
0.33725619 2 2.57793688 3.67192953
-4.74044064
0.24244686 2 -4.63571761 8.84700754
-10.46792049
0.24327738 1 -9.40815808
#
V GTH-BP-q13 GTH-BP
4 6 3
0.37500000 2 7.15179161 -0.34356487
3
0.32978741 2 1.96706044 4.72624160
-6.10155167
0.24617385 2 -5.58236403 8.79691014
-10.40864444
0.24115908 1 -9.44742960
#
Cr GTH-BP-q14 GTH-BP
3 6 5
0.37000000 2 5.65864275 -0.68098927
3
0.31450745 2 2.82535174 5.00194988
-6.45748952
0.24079099 2 -4.43722064 7.25268232
-8.58148945
0.22035720 1 -11.18549799
#
Mn GTH-BP-q15 GTH-BP
4 6 5
0.36500000 2 6.08697327 -0.45767880
3
0.29664936 2 1.82641604 6.37301365
-8.22752524
0.24691092 2 -6.51555304 7.91051030
-9.35984202
0.22235797 1 -11.61828411
#
Fe GTH-BP-q16 GTH-BP
4 6 6
0.36000000 2 6.76627078 -0.22960467
3
0.27801949 2 0.64092335 7.90310889
-10.20286971
0.25211093 2 -7.91342590 7.66613465
-9.07069285
0.22286543 1 -12.38774903
#
Co GTH-BP-q17 GTH-BP
4 6 7
0.35500000 2 3.11870813 0.60978675
3
0.27344715 2 0.60869990 9.05959793
-11.69589063
0.24486485 2 -8.73194160 9.19441838
-10.87898254
0.22321373 1 -11.65940289
#
Ni GTH-BP-q18 GTH-BP
4 6 8
0.35000000 2 1.98092026 0.67873534
3
0.26151729 2 0.64051423 9.97129765
-12.87288991
0.22299669 2 -11.03584887 12.32415881
-14.58214136
0.21531615 1 -12.60737765
#
Cu GTH-BP-q11 GTH-BP
1 0 10
0.53000000 0
3
0.42826021 3 9.92997278 -6.73378071 2.06123370
12.04587038 -5.32208253
4.22427205
0.56179993 2 2.52706517 -0.76026621
0.89955911
0.26481830 1 -12.79028986
#
Zn GTH-BP-q12 GTH-BP
2 0 10
0.51000000 0
3
0.39853504 3 11.71430184 -8.95271466 3.10389577
16.60639177 -8.01422441
6.36109342
0.54277993 2 2.59454952 -0.56410898
0.66746275
0.25119891 1 -14.42369639
#
Ga GTH-BP-q13 GTH-BP
2 1 10
0.49000000 0
3
0.39614555 3 12.22933993 -7.15254431 2.02087227
12.52084398 -5.21786976
4.14155572
0.57682875 2 1.65710194 0.27257669
-0.32251709
0.23837295 1 -16.19719645
#
Ge GTH-BP-q4 GTH-BP