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Red Hat Bugzilla – Attachment 1473811 Details for
Bug 1613082
Calculation killed by SIGSEGV: Segmentation fault - invalid memory reference.
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Potential file to use with the input
POTENTIAL (text/plain), 72.49 KB, created by
Henrique C. S. Junior
on 2018-08-07 00:19:31 UTC
(
hide
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Description:
Potential file to use with the input
Filename:
MIME Type:
Creator:
Henrique C. S. Junior
Created:
2018-08-07 00:19:31 UTC
Size:
72.49 KB
patch
obsolete
>################################################################################ ># ># Potential data base file for CP2K (Quickstep) ># ># 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) ># >################################################################################ ># ># Pseudopotentials of Goedecker, Teter and Hutter (GTH) ># ----------------------------------------------------- ># ># 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). ># ># 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 ># >################################################################################ ># ># Allelectron (full nuclear potential definitions in the GTH-format) ># >################################################################################ ># >H ALLELECTRON ALL > 1 0 0 > 0.20000000 0 ># >He ALLELECTRON ALL > 2 0 0 > 0.20000000 0 ># >Li ALLELECTRON ALL > 3 0 0 > 0.40000000 0 ># >Be ALLELECTRON ALL > 4 0 0 > 0.32500000 0 ># >B ALLELECTRON ALL > 4 1 0 > 0.43392956 0 ># >C ALLELECTRON ALL > 4 2 0 > 0.34883045 0 ># >N ALLELECTRON ALL > 4 3 0 > 0.28917923 0 ># >O ALLELECTRON ALL > 4 4 0 > 0.24762086 0 ># >F ALLELECTRON ALL > 4 5 0 > 0.21852465 0 ># >Ne ALLELECTRON ALL > 4 6 0 > 0.19000000 0 ># >Na ALLELECTRON ALL > 5 6 0 > 0.24631780 0 ># >Mg ALLELECTRON ALL > 6 6 0 > 0.21094954 0 ># >Al ALLELECTRON ALL > 6 7 0 > 0.45000000 0 ># >Si ALLELECTRON ALL > 6 8 0 > 0.44000000 0 ># >P ALLELECTRON ALL > 6 9 0 > 0.43000000 0 ># >S ALLELECTRON ALL > 6 10 0 > 0.42000000 0 ># >Cl ALLELECTRON ALL > 6 11 0 > 0.41000000 0 ># >Ar ALLELECTRON ALL > 6 12 0 > 0.40000000 0 ># >K ALLELECTRON ALL > 7 12 0 > 0.40000000 0 ># >Ca ALLELECTRON ALL > 8 12 0 > 0.39000000 ># >Sc ALLELECTRON ALL > 8 12 1 > 0.38500000 ># >Ti ALLELECTRON ALL > 8 12 2 > 0.3800000 ># >V ALLELECTRON ALL > 8 12 3 > 0.37500000 ># >Cr ALLELECTRON ALL > 8 12 4 > 0.37000000 ># >Mn ALLELECTRON ALL > 8 12 5 > 0.36500000 ># >Fe ALLELECTRON ALL > 8 12 6 > 0.36000000 ># >Co ALLELECTRON ALL > 8 12 7 > 0.35500000 ># >Ni ALLELECTRON ALL > 8 12 8 > 0.35000000 ># >Cu ALLELECTRON ALL > 8 12 9 > 0.53000000 ># >Zn ALLELECTRON ALL > 8 12 10 > 0.34000000 ># >Ga ALLELECTRON ALL > 8 13 10 > 0.49000000 ># >Ge ALLELECTRON ALL > 8 14 10 > 0.54000000 ># >As ALLELECTRON ALL > 8 15 10 > 0.52000000 ># >Se ALLELECTRON ALL > 8 16 10 > 0.51000000 ># >Br ALLELECTRON ALL > 8 17 10 > 0.50000000 ># >Kr ALLELECTRON ALL > 8 18 10 > 0.50000000 ># >I ALLELECTRON ALL > 10 23 20 > 0.50000000 >################################################################################ ># ># Pseudopotentials of Goedecker, Teter and Hutter (GTH) ># optimized for the exchange-correlation functional ># PADE, which is the default for LDA. ># >################################################################################ ># ># BLYP functional ># >################################################################################ ># >H GTH-BLYP-q1 > 1 > 0.20000000 2 -4.19596147 0.73049821 > 0 ># >He GTH-BLYP-q2 > 2 > 0.20000000 2 -9.14737128 1.71197792 > 0 ># >Li GTH-BLYP-q3 > 3 > 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 > 0 ># >Be GTH-BLYP-q4 > 4 > 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 > 0 ># >B GTH-BLYP-q3 > 2 1 > 0.42407181 2 -6.10890761 0.98586957 > 2 > 0.37086003 1 6.34339578 > 0.34936716 0 ># >C GTH-BLYP-q4 > 2 2 > 0.33806609 2 -9.13626871 1.42925956 > 2 > 0.30232223 1 9.66551228 > 0.28637912 0 ># >N GTH-BLYP-q5 > 2 3 > 0.28287094 2 -12.73646720 1.95107926 > 2 > 0.25523449 1 13.67893172 > 0.24313253 0 ># >O GTH-BLYP-q6 > 2 4 > 0.24342026 2 -16.99189235 2.56614206 > 2 > 0.22083140 1 18.38885102 > 0.21720070 0 ># >F GTH-BLYP-q7 > 2 5 > 0.21384014 2 -21.90241518 3.27597572 > 2 > 0.19459028 1 23.79658295 > 0.18786326 0 ># >Ne GTH-BLYP-q8 > 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-q9 > 3 6 > 0.23396502 2 -2.68948346 -0.50947769 > 2 > 0.14977690 1 32.85715860 > 0.12319901 1 -13.99900802 ># >Mg GTH-BLYP-q10 > 4 6 > 0.20098403 2 -19.33029317 2.86005812 > 2 > 0.14107967 1 40.67473040 > 0.10456134 1 -10.73617094 ># >Al GTH-BLYP-q3 > 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 > 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 > 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 > 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 > 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 > 2 6 > 0.40000000 1 -7.10000000 > 2 > 0.32154985 2 16.80099893 -5.32871056 > 6.87933576 > 0.35544413 1 4.87719604 ># >Ca GTH-BLYP-q10 > 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 ># >Ti GTH-BLYP-q12 > 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 8.87087501 > -10.49616087 > 0.24331694 1 -9.40665268 ># >V GTH-BLYP-q13 > 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 > 3 6 5 > 0.37000000 2 5.81498098 -0.67571792 > 3 > 0.31671447 2 2.60698311 5.06715750 > -6.54167220 > 0.23961308 2 -4.66668172 7.57290229 > -8.96037883 > 0.22092939 1 -11.18989241 ># >Mn GTH-BLYP-q15 > 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 > 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 > 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 > 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 7.26677121 > -8.59815964 > 0.21247761 1 -13.67293293 ># >Cu GTH-BLYP-q11 > 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 ># >Zn GTH-BLYP-q12 > 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 ># >Ge GTH-BLYP-q4 > 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 ># >Br GTH-BLYP-q7 > 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 ># >Zr GTH-BLYP-q12 > 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 -5.29014739 > 6.25938680 > 0.57680902 2 0.04082300 0.26426022 > -0.29964293 ># >I GTH-BLYP-q7 > 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 > 0.77040506 1 0.30709615 ># >Ba GTH-BLYP-q10 > 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 ># >W GTH-BLYP-q14 > 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 ># >################################################################################ ># ># BP functional ># >################################################################################ ># >H GTH-BP-q1 > 1 > 0.20000000 2 -4.18576872 0.72693955 > 0 ># >He GTH-BP-q2 > 2 > 0.20000000 2 -9.13007508 1.70547521 > 0 ># >Li GTH-BP-q3 > 3 > 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 > 0 ># >Be GTH-BP-q4 > 4 > 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 > 0 ># >B GTH-BP-q3 > 2 1 > 0.41689069 2 -5.92229378 0.92456157 > 2 > 0.37107711 1 6.29599634 > 0.35853552 0 ># >C GTH-BP-q4 > 2 2 > 0.33679692 2 -8.86848685 1.35447596 > 2 > 0.30241022 1 9.62271161 > 0.28961690 0 ># >N GTH-BP-q5 > 2 3 > 0.28309178 2 -12.45088915 1.87519554 > 2 > 0.25528977 1 13.63656889 > 0.24443710 0 ># >O GTH-BP-q6 > 2 4 > 0.24401839 2 -16.70590802 2.49292672 > 2 > 0.22086487 1 18.34759371 > 0.21290362 0 ># >F GTH-BP-q7 > 2 5 > 0.21448854 2 -21.61832219 3.20543202 > 2 > 0.19461036 1 23.75712327 > 0.18640875 0 ># >Ne GTH-BP-q8 > 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 > 3 6 > 0.21033221 2 1.69258850 0.50357981 > 2 > 0.13173054 1 40.12933608 > 0.14067337 1 -12.69190352 ># >Mg GTH-BP-q10 > 4 6 > 0.20344528 2 -19.14863290 2.82311627 > 2 > 0.14101308 1 40.61528144 > 0.10485644 1 -10.81236006 ># >Al GTH-BP-q3 > 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 > 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 > 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 > 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 > 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 > 2 6 > 0.40000000 1 -7.10000000 > 2 > 0.31922565 2 17.15805529 -5.55332249 > 7.16930851 > 0.35391145 1 4.94347383 ># >Ca GTH-BP-q10 > 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 > 2.78286198 > 0.69084590 1 0.05057463 ># >Sc GTH-BP-q11 > 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 7.97785435 > -9.43952457 > 0.25316272 1 -8.16168667 ># >Ti GTH-BP-q12 > 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 > 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 > 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 > 4 6 5 > 0.36500000 2 6.08697327 -0.45767881 > 3 > 0.29664936 2 1.82641604 6.37301365 > -8.22752524 > 0.24691092 2 -6.51555304 7.91051030 > -9.35984201 > 0.22235797 1 -11.61828411 ># >Fe GTH-BP-q16 > 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 > 4 6 7 > 0.35500000 2 3.11870813 0.60978675 > 3 > 0.27344715 2 0.60869990 9.05959793 > -11.69589063 > 0.24486484 2 -8.73194160 9.19441838 > -10.87898254 > 0.22321373 1 -11.65940289 ># >Ni GTH-BP-q18 > 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 > 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 > 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 ># >Zr GTH-BP-q12 > 4 6 2 > 0.47000000 2 7.71710396 -1.87349588 > 3 > 0.26012850 2 23.33316266 -8.48756302 > 10.95739674 > 0.28909449 2 8.57471102 -5.33803887 > 6.31605277 > 0.57923104 2 0.03180631 0.27415481 > -0.31086233 ># >Ru GTH-BP-q16 > 3 6 7 > 0.43000000 2 14.95348689 -0.02426473 > 3 > 0.35723814 2 -1.36117090 5.92761103 > -7.65251293 > 0.36153743 2 -4.67111662 4.55280703 > -5.38695393 > 0.47093469 2 0.51873585 -2.29176040 > 2.59861204 ># >Cs GTH-BP-q1 > 1 > 1.20000000 0 > 3 > 1.15311278 3 0.93256439 0.00814108 -0.14921814 > -0.25321342 0.38527959 > -0.30580619 > 1.29745832 2 0.63229903 -0.43114835 > 0.51014161 > 1.01147944 1 -0.69777439 ># >Cs GTH-BP-q9 > 3 6 > 0.54000000 2 33.18925821 -2.80669630 > 4 > 0.44888547 2 -3.15382781 3.31288554 > -4.27691685 > 0.36087547 2 -5.24766705 3.25354825 > -3.84965020 > 0.76171895 1 0.18517971 > 0.33862935 1 -16.82118432 ># >################################################################################ ># ># HCTH120 functional ># >################################################################################ ># >H GTH-HCTH120-q1 > 1 > 0.20000000 2 -4.17956174 0.72571934 > 0 ># >O GTH-HCTH120-q6 > 2 4 > 0.24476117 2 -16.35853832 2.42680904 > 2 > 0.22092765 1 18.29885210 > 0.21259318 0 ># >Ar GTH-HCTH120-q8 > 2 6 > 0.40000000 1 -7.01660399 > 2 > 0.31726372 2 17.43470209 -5.68655497 > 7.34131090 > 0.35199759 1 4.99753699 ># >P GTH-HCTH120-q5 > 2 3 > 0.43000000 1 -5.55967117 > 2 > 0.39982658 2 10.60103244 -3.26897992 > 4.22023494 > 0.45131904 1 2.95015425 ># >################################################################################ ># ># HCTH407 functional ># >################################################################################ ># >H GTH-HCTH407-q1 > 1 > 0.20000000 2 -4.17855435 0.72595112 > 0 ># >O GTH-HCTH407-q6 > 2 4 > 0.24634413 2 -16.39807931 2.45634724 > 2 > 0.22101140 1 18.29754812 > 0.21441275 0 ># >################################################################################ ># ># PADE functional ># >################################################################################ ># >H GTH-PADE-q1 > 1 > 0.20000000 2 -4.18023680 0.72507482 > 0 ># >He GTH-PADE-q2 > 2 > 0.20000000 2 -9.11202340 1.69836797 > 0 ># >Li GTH-PADE-q1 > 1 > 0.78755305 2 -1.89261247 0.28605968 > 2 > 0.66637518 1 1.85881111 > 1.07930561 1 -0.00589504 ># >Li GTH-PADE-q3 > 3 > 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 > 0 ># >Be GTH-PADE-q2 > 2 > 0.73900865 2 -2.59295078 0.35483893 > 2 > 0.52879656 1 3.06166591 > 0.65815348 1 0.09246196 ># >Be GTH-PADE-q4 > 4 > 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 > 0 ># >B GTH-PADE-q3 > 2 1 > 0.43392956 2 -5.57864173 0.80425145 > 2 > 0.37384326 1 6.23392822 > 0.36039317 0 ># >C GTH-PADE-q4 > 2 2 > 0.34883045 2 -8.51377110 1.22843203 > 2 > 0.30455321 1 9.52284179 > 0.23267731 0 ># >N GTH-PADE-q5 > 2 3 > 0.28917923 2 -12.23481988 1.76640728 > 2 > 0.25660487 1 13.55224272 > 0.27013369 0 ># >O GTH-PADE-q6 > 2 4 > 0.24762086 2 -16.58031797 2.39570092 > 2 > 0.22178614 1 18.26691718 > 0.25682890 0 ># >F GTH-PADE-q7 > 2 5 > 0.21852465 2 -21.30736112 3.07286942 > 2 > 0.19556721 1 23.58494211 > 0.17426832 0 ># >Ne GTH-PADE-q8 > 2 6 > 0.19000000 2 -27.69285182 4.00590585 > 2 > 0.17948804 2 28.50609828 0.41682801 > -1.07624528 > 0.21491271 1 -0.00008991 ># >Na GTH-PADE-q1 > 1 > 0.88550938 1 -1.23886713 > 2 > 0.66110390 2 1.84727135 -0.22540903 > 0.58200362 > 0.85711928 1 0.47113258 ># >Na GTH-PADE-q9 > 3 6 > 0.24631780 2 -7.54559253 1.12599671 > 2 > 0.14125125 1 36.55698653 > 0.13966840 1 -10.39208332 ># >Mg GTH-PADE-q10 > 4 6 > 0.21094954 2 -19.41900751 2.87133099 > 2 > 0.14154696 1 40.31662629 > 0.10546902 1 -10.89111329 ># >Mg GTH-PADE-q2 > 2 > 0.65181169 1 -2.86429746 > 2 > 0.55647814 2 2.97095712 -0.51508390 > 1.32994091 > 0.67756881 1 1.04988101 ># >Al GTH-PADE-q3 > 2 1 > 0.45000000 1 -8.49135116 > 2 > 0.46010427 2 5.08833953 -1.03784325 > 2.67969975 > 0.53674439 1 2.19343827 ># >Si GTH-PADE-q4 > 2 2 > 0.44000000 1 -7.33610297 > 2 > 0.42273813 2 5.90692831 -1.26189397 > 3.25819622 > 0.48427842 1 2.72701346 ># >P GTH-PADE-q5 > 2 3 > 0.43000000 1 -6.65421981 > 2 > 0.38980284 2 6.84213556 -1.49369090 > 3.85669332 > 0.44079585 1 3.28260592 ># >S GTH-PADE-q6 > 2 4 > 0.42000000 1 -6.55449184 > 2 > 0.36175665 2 7.90530250 -1.73188130 > 4.47169830 > 0.40528502 1 3.86657900 ># >Cl GTH-PADE-q7 > 2 5 > 0.41000000 1 -6.86475431 > 2 > 0.33820832 2 9.06223968 -1.96193036 > 5.06568240 > 0.37613709 1 4.46587640 ># >Ar GTH-PADE-q8 > 2 6 > 0.40000000 1 -7.10000000 > 2 > 0.31738081 2 10.24948699 -2.16984522 > 5.60251627 > 0.35161921 1 4.97880101 ># >K GTH-PADE-q1 > 1 > 0.95000000 0 > 3 > 0.95536396 3 0.91461200 -0.11136800 -0.07324712 > 0.28755094 0.18912326 > -0.30022386 > 1.08641063 2 0.31546177 -0.02881727 > 0.06819409 > 0.72060608 1 -1.52951361 ># >K GTH-PADE-q9 > 3 6 > 0.40000000 2 -4.98934751 -0.75604821 > 2 > 0.29482550 2 11.23870466 -2.73733893 > 7.06777871 > 0.32235865 2 5.25670239 -0.39677748 > 0.93894690 ># >Ca GTH-PADE-q10 > 4 6 > 0.39000000 2 -4.92814602 -1.23285409 > 3 > 0.28190948 2 12.35233956 -2.96571964 > 7.65745518 > 0.31034528 2 5.72242348 -0.39028860 > 0.92359141 > 0.90433011 1 0.01680633 ># >Ca GTH-PADE-q2 > 2 > 0.80000000 0 > 3 > 0.66973721 3 1.64501442 -0.59004546 0.07221571 > 1.52349082 -0.18646017 > 0.29599634 > 0.94647402 2 0.58547894 -0.05338365 > 0.12632878 > 0.52654998 1 -3.03232095 ># >Sc GTH-PADE-q11 > 4 6 1 > 0.38500000 2 7.42503638 -0.48985155 > 3 > 0.35970653 2 6.11958455 0.99282105 > -2.56345293 > 0.24323416 2 6.37661838 2.54239924 > -6.01641469 > 0.25294463 1 -8.02089177 ># >Sc GTH-PADE-q3 > 2 0 1 > 0.75000000 0 > 3 > 0.59707941 3 1.83576833 -0.67169514 0.34607449 > 1.73430939 -0.89356049 > 1.41848330 > 0.84799438 2 0.78412669 -0.10426371 > 0.24673297 > 0.45465318 1 -3.85924078 ># >Ti GTH-PADE-q12 > 4 6 2 > 0.38000000 2 7.54878947 -0.58837666 > 3 > 0.33423466 2 6.92573970 1.21689330 > -3.14200499 > 0.24241582 2 5.07908650 2.65559321 > -6.28428053 > 0.24294750 1 -9.12589591 ># >Ti GTH-PADE-q4 > 2 0 2 > 0.72000000 0 > 3 > 0.52841076 3 1.86661330 -0.55779994 0.89250253 > 1.44023325 -2.30443161 > 3.65817177 > 0.79114554 2 0.96791577 -0.11016023 > 0.26068669 > 0.40871178 1 -4.82645635 ># >V GTH-PADE-q13 > 4 6 3 > 0.37500000 2 4.94129058 -0.09644336 > 3 > 0.32665112 2 7.65939048 1.50745391 > -3.89222925 > 0.24640748 2 4.25623049 2.51062024 > -5.94121187 > 0.24079150 1 -8.82851757 ># >V GTH-PADE-q5 > 2 0 3 > 0.69000000 0 > 3 > 0.51470421 3 2.20866978 -0.73461318 0.75055919 > 1.89676307 -1.93793550 > 3.07637723 > 0.74350381 2 1.11575121 -0.12113126 > 0.28664887 > 0.37488959 1 -5.84163317 ># >Cr GTH-PADE-q14 > 3 6 5 > 0.37000000 2 5.11336166 -0.64681932 > 3 > 0.30601140 2 8.61783515 1.60252229 > -4.13769475 > 0.24108963 2 3.16158758 2.12679104 > -5.03290619 > 0.21957702 1 -11.15786828 ># >Cr GTH-PADE-q6 > 1 0 5 > 0.66000000 0 > 3 > 0.49857767 3 2.40075556 -0.80261251 0.72025801 > 2.07233658 -1.85969818 > 2.95217934 > 0.71976824 2 1.14555658 -0.11757619 > 0.27823604 > 0.35434060 1 -6.61587832 ># >Mn GTH-PADE-q15 > 4 6 5 > 0.36500000 2 6.74868332 -0.57656900 > 3 > 0.28075266 2 9.37953150 2.15929667 > -5.57528002 > 0.25453567 2 0.37117568 1.78710271 > -4.22905690 > 0.22142210 1 -12.11538453 ># >Mn GTH-PADE-q7 > 2 0 5 > 0.64000000 0 > 3 > 0.48124608 3 2.79903057 -0.96286281 0.62594958 > 2.48610107 -1.61619487 > 2.56562982 > 0.66930432 2 1.36877564 -0.13385695 > 0.31676337 > 0.32776314 1 -7.99541785 ># >Fe GTH-PADE-q16 > 4 6 6 > 0.36000000 2 5.39250667 -0.03006638 > 3 > 0.26926810 2 10.19372276 2.64717717 > -6.83498206 > 0.24768563 2 0.14561261 2.21217195 > -5.23495429 > 0.22302105 1 -12.02694100 ># >Fe GTH-PADE-q8 > 2 0 6 > 0.61000000 0 > 3 > 0.45448201 3 3.01664046 -1.00040646 0.79478164 > 2.58303836 -2.05211737 > 3.25763534 > 0.63890282 2 1.49964199 -0.13812935 > 0.32687369 > 0.30873177 1 -9.14535371 ># >Co GTH-PADE-q17 > 4 6 7 > 0.35500000 2 3.41839094 0.48207819 > 3 > 0.25914047 2 11.19522589 3.03867482 > -7.84582466 > 0.25142451 2 -0.55146375 1.96043557 > -4.63923731 > 0.22166454 1 -12.07535366 ># >Co GTH-PADE-q9 > 2 0 7 > 0.58000000 0 > 3 > 0.44045735 3 3.33497825 -1.11276628 0.75413363 > 2.87315017 -1.94716465 > 3.09102805 > 0.61004847 2 1.63400481 -0.15047260 > 0.35608316 > 0.29166058 1 -10.35880017 ># >Ni GTH-PADE-q10 > 2 0 8 > 0.56000000 0 > 3 > 0.42539870 3 3.61965071 -1.19635099 0.74622158 > 3.08896496 -1.92673583 > 3.05859831 > 0.58408076 2 1.74222007 -0.16325873 > 0.38634067 > 0.27811348 1 -11.60842823 ># >Ni GTH-PADE-q18 > 4 6 8 > 0.35000000 2 3.61031072 0.44963832 > 3 > 0.24510489 2 12.16113071 3.51625420 > -9.07892931 > 0.23474136 2 -0.82062357 2.54774737 > -6.02907069 > 0.21494950 1 -13.39506212 ># >Cu GTH-PADE-q1 > 1 > 0.58000000 0 > 3 > 0.84328288 3 0.97578662 0.31838619 -0.03250652 > -0.82206962 0.08393146 > -0.13323707 > 1.08954266 2 0.02457986 0.10522210 > -0.24900093 > 1.29160225 1 -0.06529208 ># >Cu GTH-PADE-q11 > 1 0 10 > 0.53000000 0 > 3 > 0.42373431 3 3.88805001 -1.26901549 0.55872509 > 3.27658391 -1.44262198 > 2.29009139 > 0.57217697 2 1.75127242 -0.15844220 > 0.37494269 > 0.26614275 1 -12.67695749 ># >Zn GTH-PADE-q12 > 2 0 10 > 0.51000000 0 > 3 > 0.40086620 3 4.27870973 -1.40486350 0.69522313 > 3.62734196 -1.79505840 > 2.84956686 > 0.53961806 2 2.02388400 -0.18244417 > 0.43174171 > 0.25215059 1 -14.33836841 ># >Zn GTH-PADE-q2 > 2 > 0.57000000 0 > 3 > 0.64071219 3 2.08855724 0.08453570 -0.22965773 > -0.21827024 0.59297371 > -0.94131659 > 0.96760483 2 0.16354600 0.09596150 > -0.22708635 > 1.33035200 1 0.01048578 ># >Zn GTH-PADE-q20 > 4 6 10 > 0.34000000 2 -0.62164886 1.27422289 > 3 > 0.23892824 2 0.30844368 12.35877752 > -15.95511318 > 0.23960139 2 -9.43744220 8.39596370 > -9.93423822 > 0.20656246 1 -14.03217427 ># >Ga GTH-PADE-q13 > 3 0 10 > 0.49000000 0 > 3 > 0.38471302 3 4.83177912 -1.64143552 0.69123928 > 4.23816829 -1.78477215 > 2.83323796 > 0.58613014 2 1.94052725 0.12666261 > -0.29973843 > 0.24080302 1 -15.79567538 ># >Ga GTH-PADE-q3 > 2 1 > 0.56000000 0 > 3 > 0.61079074 3 2.36932516 0.09644314 -0.13462450 > -0.24901512 0.34759896 > -0.55179624 > 0.70459583 2 0.74630529 0.21683799 > -0.51313234 > 0.98257967 1 0.07543656 ># >Ge GTH-PADE-q4 > 2 2 > 0.54000000 0 > 3 > 0.49374254 3 3.82689099 -0.42611775 -0.32795553 > 1.10023129 0.84677753 > -1.34421765 > 0.60106438 2 1.36251781 0.26511216 > -0.62736987 > 0.78836851 1 0.19120485 ># >As GTH-PADE-q5 > 2 3 > 0.52000000 0 > 3 > 0.45640025 3 4.56076106 -0.65545935 -0.33517391 > 1.69238876 0.86541531 > -1.37380421 > 0.55056168 2 1.81224664 0.27329186 > -0.64672658 > 0.68528272 1 0.31237276 ># >Se GTH-PADE-q6 > 2 4 > 0.51000000 0 > 3 > 0.43253108 3 5.14513084 -0.79473967 -0.33405137 > 2.05200900 0.86251693 > -1.36920317 > 0.47247252 2 2.85880607 0.24960384 > -0.59067050 > 0.61342013 1 0.43482888 ># >Br GTH-PADE-q7 > 2 5 > 0.50000000 0 > 3 > 0.42820734 3 5.39883713 -0.70499608 -0.32301656 > 1.82029205 0.83402517 > -1.32397392 > 0.45532308 2 3.10882269 0.26715405 > -0.63220188 > 0.55784727 1 0.55590294 ># >Kr GTH-PADE-q8 > 2 6 > 0.50000000 0 > 3 > 0.41075893 3 5.91119429 -0.76196004 -0.35573234 > 1.96737236 0.91849694 > -1.45806869 > 0.43025641 2 3.52435692 0.29208431 > -0.69119763 > 0.51712005 1 0.62922850 ># >Rb GTH-PADE-q1 > 1 > 1.09620685 2 0.84733274 -0.74812032 > 3 > 0.95569909 3 0.88746022 -0.34976454 -0.00164684 > 0.90308815 0.00425212 > -0.00675003 > 1.15668058 2 0.46173448 -0.14203355 > 0.33611273 > 0.66432256 1 -1.36293829 ># >Rb GTH-PADE-q9 > 3 6 > 0.49000000 2 4.50415106 -0.74101810 > 3 > 0.28230077 2 9.53632920 -3.67415744 > 9.48663373 > 0.30188614 2 2.20959243 -2.31371511 > 5.47524928 > 0.51489528 1 0.44937574 ># >Sr GTH-PADE-q10 > 4 6 > 0.48000000 2 5.57145509 -1.07996304 > 3 > 0.27544056 2 9.99513531 -3.61608019 > 9.33667892 > 0.30224313 2 3.16912572 -1.71111259 > 4.04923144 > 0.50204544 1 0.43872821 ># >Sr GTH-PADE-q2 > 2 > 1.01000000 2 0.68474888 -0.06212465 > 3 > 0.83756431 3 1.20039504 -0.35889978 -0.07706135 > 0.92667525 0.19897155 > -0.31585755 > 1.17417825 2 0.43998339 -0.00771915 > 0.01826685 > 0.74317548 1 -1.38699026 ># >Y GTH-PADE-q11 > 4 6 1 > 0.47500000 2 6.89262113 -1.44841137 > 3 > 0.25929613 2 11.06849407 -4.05874563 > 10.47963616 > 0.28851147 2 3.01907548 -1.80967898 > 4.28248210 > 0.50364209 2 0.33991901 -0.00795600 > 0.01804251 ># >Y GTH-PADE-q3 > 2 0 1 > 0.90000000 1 -0.34389132 > 3 > 0.78245699 3 1.52065466 -0.57489340 -0.04611453 > 1.48436836 0.11906721 > -0.18901334 > 1.00807397 2 0.79309422 -0.05899974 > 0.13961886 > 0.65385059 2 -1.25692979 0.03323415 > -0.07536797 ># >Zr GTH-PADE-q12 > 4 6 2 > 0.47000000 2 6.34261837 -1.73217100 > 3 > 0.26250960 2 11.10177456 -3.71411720 > 9.58980939 > 0.28881376 2 3.44681955 -1.78708731 > 4.22902044 > 0.58825239 2 0.33463695 0.08621617 > -0.19551990 ># >Zr GTH-PADE-q4 > 2 0 2 > 0.75000000 1 -0.78261098 > 3 > 0.64999821 3 1.73987747 -0.92494916 0.29407499 > 2.38820846 -0.75929835 > 1.20534876 > 0.87440769 2 1.01829381 -0.22321509 > 0.52822332 > 0.63066761 2 -1.17391058 -0.09356197 > 0.21217861 ># >Nb GTH-PADE-q13 > 3 6 4 > 0.46000000 2 6.49406426 -1.83768021 > 3 > 0.24868531 2 12.40267367 -4.40226810 > 11.36660736 > 0.27339385 2 3.77628144 -2.07243755 > 4.90428236 > 0.46303255 2 0.41535030 -0.03813977 > 0.08649287 ># >Nb GTH-PADE-q5 > 1 0 4 > 0.72400000 1 4.02105754 > 3 > 0.69970828 2 1.53265135 -0.55316427 > 1.42826399 > 0.84667164 2 0.60967518 -0.25218878 > 0.59678758 > 0.51607226 2 -2.69682992 0.74741000 > -1.69496657 ># >Mo GTH-PADE-q14 > 3 6 5 > 0.45000000 2 6.28568221 -2.23304572 > 3 > 0.25315413 2 12.32297742 -3.96895187 > 10.24778966 > 0.27580605 2 4.24039118 -1.98494381 > 4.69723438 > 0.58239730 2 0.40037465 0.13423957 > -0.30442674 ># >Mo GTH-PADE-q6 > 1 0 5 > 0.69900000 1 7.99586821 > 3 > 0.67812595 2 1.28960728 -0.38656751 > 0.99811301 > 0.80077140 2 0.30141227 -0.31338933 > 0.74161451 > 0.45338393 2 -2.80970771 3.00775463 > -6.82094635 ># >Tc GTH-PADE-q15 > 3 6 6 > 0.43000001 2 14.91001129 1.04638147 > 3 > 0.36972111 2 3.91740844 2.04044213 > -5.26839892 > 0.35777235 2 -0.27000007 1.57949660 > -3.73777116 > 0.51048733 2 -1.58670910 -0.49930056 > 1.13230724 ># >Tc GTH-PADE-q7 > 1 0 6 > 0.67300000 1 13.31538067 > 3 > 0.67761188 2 0.81921767 -0.13495785 > 0.34845968 > 0.78427538 2 0.02867266 -0.27820911 > 0.65836292 > 0.51988975 2 -5.98422427 -0.31829379 > 0.72182246 ># >Ru GTH-PADE-q16 > 3 6 7 > 0.43000000 2 13.58257130 0.59622675 > 3 > 0.36408374 2 4.48063220 2.04055059 > -5.26867898 > 0.36405317 2 -0.32037214 1.29296495 > -3.05971352 > 0.49585036 2 -1.59787017 -0.51393501 > 1.16549505 ># >Ru GTH-PADE-q8 > 1 0 7 > 0.64721429 1 8.68772333 > 3 > 0.62565612 2 1.63786602 -0.51484914 > 1.32933477 > 0.74642487 2 0.63901157 -0.27483407 > 0.65037612 > 0.44035802 2 -4.88336495 1.35098513 > -3.06374629 ># >Rh GTH-PADE-q17 > 3 6 8 > 0.42000000 2 15.22501231 0.41591144 > 3 > 0.35005185 2 4.71529244 2.24847003 > -5.80552464 > 0.35025339 2 -0.50469386 1.42536937 > -3.37303956 > 0.49694980 2 -1.68559431 -0.61192128 > 1.38770701 ># >Rh GTH-PADE-q9 > 1 0 8 > 0.62142857 1 5.39796233 > 3 > 0.59807882 2 2.24211131 -0.83330982 > 2.15159669 > 0.70958567 2 1.15527830 -0.29785195 > 0.70484635 > 0.36920687 2 -1.05305819 4.81701344 > -10.92395969 ># >Pd GTH-PADE-q10 > 0 0 10 > 0.59600000 1 5.20966476 > 3 > 0.58220422 2 2.41107608 -0.89811394 > 2.31892024 > 0.68878713 2 1.22725330 -0.32032214 > 0.75802053 > 0.44283523 2 -4.37713124 -0.18223540 > 0.41327105 ># >Pd GTH-PADE-q18 > 2 6 10 > 0.41000000 2 7.74080288 -3.49552344 > 3 > 0.22665064 2 15.68903474 -5.05860804 > 13.06126979 > 0.26538109 2 6.38482203 -1.11592132 > 2.64075183 > 0.46990217 2 0.62474589 0.10712927 > -0.24294634 ># >Ag GTH-PADE-q1 > 1 > 0.65000000 1 -2.37606096 > 3 > 1.01270456 3 0.89793134 0.28982424 0.00726736 > -0.74832297 -0.01876424 > 0.02978730 > 1.23584202 2 0.13008068 0.11726324 > -0.27749548 > 1.01615913 1 -0.03884235 ># >Ag GTH-PADE-q11 > 1 0 10 > 0.57000000 1 1.01705324 > 3 > 0.49890039 3 2.99028401 -1.51526425 0.53817162 > 3.91239548 -1.38955314 > 2.20584723 > 0.63000853 2 1.81396786 -0.55123072 > 1.30444997 > 0.38765955 2 -3.42007573 0.44975502 > -1.01994852 ># >Cd GTH-PADE-q12 > 2 0 10 > 0.55000000 1 2.38271306 > 3 > 0.49150479 3 3.20793247 -1.60378823 0.38651363 > 4.14096341 -0.99797391 > 1.58423446 > 0.59856481 2 1.94014994 -0.64058146 > 1.51589242 > 0.37787436 2 -4.19007193 0.33960669 > -0.77015558 ># >Cd GTH-PADE-q2 > 2 > 0.62500000 1 -1.79683799 > 3 > 0.82846467 3 1.48529241 0.16450606 -0.09953846 > -0.42475283 0.25700719 > -0.40798627 > 0.97287254 2 0.46920843 0.18936149 > -0.44811107 > 1.24094900 1 0.06541164 ># >In GTH-PADE-q13 > 2 1 10 > 0.53000000 1 2.39540385 > 3 > 0.47408054 3 3.55441064 -1.84126870 0.38183068 > 4.75413535 -0.98588258 > 1.56504008 > 0.55981945 2 2.22366425 -0.86006177 > 2.03527762 > 0.36048751 2 -4.56641372 0.34120718 > -0.77378515 ># >In GTH-PADE-q3 > 2 1 > 0.61000000 1 2.86577676 > 3 > 0.77060197 3 1.25619360 0.15385620 -0.06790534 > -0.39725499 0.17533083 > -0.27832906 > 0.85813160 2 0.49445864 0.16091263 > -0.38078878 > 1.08869090 1 0.12920778 ># >Sn GTH-PADE-q4 > 2 2 > 0.60500000 1 4.61091234 > 3 > 0.66354369 3 1.64879146 0.05498623 -0.14066273 > -0.14197384 0.36318961 > -0.57654563 > 0.74586492 2 0.76935544 0.18807652 > -0.44507028 > 0.94445897 1 0.22511508 ># >Sb GTH-PADE-q5 > 2 3 > 0.59000000 1 6.68022783 > 3 > 0.59768356 3 1.95147672 -0.01453812 -0.19191821 > 0.03753727 0.49553069 > -0.78663058 > 0.67212204 2 0.97031285 0.19722998 > -0.46673132 > 0.85655729 1 0.30010262 ># >Te GTH-PADE-q6 > 2 4 > 0.57500000 1 9.38708481 > 3 > 0.55645602 3 2.04689031 0.01136047 -0.21497109 > -0.02933260 0.55505297 > -0.88111927 > 0.61526187 2 1.03347754 0.20333245 > -0.48117240 > 0.80510072 1 0.31741073 ># >I GTH-PADE-q7 > 2 5 > 0.56000000 1 14.66182521 > 3 > 0.55283008 3 1.33805374 0.32333643 -0.11404312 > -0.83485108 0.29445806 > -0.46743768 > 0.56225147 2 0.67449617 0.24415947 > -0.57778677 > 0.79432495 1 0.22434543 ># >Xe GTH-PADE-q8 > 2 6 > 0.56000000 1 12.73427972 > 3 > 0.50737118 3 2.23645069 0.15629453 -0.27630330 > -0.40355073 0.71341207 > -1.13250655 > 0.54102371 2 1.13004299 0.31810090 > -0.75276413 > 0.72982111 1 0.28013078 ># >Cs GTH-PADE-q1 > 1 > 1.20000000 0 > 3 > 1.22473727 3 0.61152657 -0.09288578 -0.07173455 > 0.23983004 0.18521782 > -0.29402418 > 1.28047759 2 0.24489277 -0.09604275 > 0.22727863 > 1.10752212 1 -0.54216260 ># >Cs GTH-PADE-q9 > 3 6 > 0.54000000 2 35.23443810 -3.31807009 > 4 > 0.45682103 2 -0.28237849 1.07705949 > -2.78095565 > 0.36246700 2 -2.69673321 0.96809883 > -2.29093996 > 0.76146205 1 0.18375440 > 0.33350703 1 -17.94825944 ># >Ba GTH-PADE-q10 > 4 6 > 0.54000000 2 24.47865325 -2.50084994 > 4 > 0.51477613 2 1.04672903 0.37847454 > -0.97721707 > 0.37519011 2 -0.20243912 -0.28749217 > 0.68033065 > 0.66540319 1 0.37841850 > 0.30492043 1 -18.79520777 ># >Ba GTH-PADE-q2 > 2 > 1.20000000 0 > 3 > 1.01618684 3 0.92259259 -0.29570030 -0.08135711 > 0.76349489 0.21006316 > -0.33346493 > 1.24987991 2 0.44716819 -0.06384326 > 0.15108073 > 0.93715823 1 -0.71893382 ># >La GTH-PADE-q11 > 4 6 1 > 0.53500000 2 19.90930823 -1.47483023 > 4 > 0.55177542 2 1.29327192 0.43447877 > -1.12181937 > 0.47630806 3 1.17252682 0.35023609 0.00887640 > -0.82880986 -0.02100539 > 0.02985728 > 0.62667220 1 0.32837704 > 0.29931017 1 -18.26943896 ># >Ce GTH-PADE-q12 > 4 6 0 2 > 0.53500000 2 18.84746984 -0.76563607 > 4 > 0.52179048 2 1.32161643 0.65857911 > -1.70044394 > 0.47032440 2 0.97264078 0.61330161 > -1.45133651 > 0.70359268 1 0.07424079 > 0.30671668 1 -17.21478997 ># >Pr GTH-PADE-q13 > 4 6 0 3 > 0.53208333 2 18.42473909 -0.65766893 > 4 > 0.52684996 2 1.01262106 0.66537143 > -1.71798165 > 0.45889736 2 1.11706004 0.78265878 > -1.85210872 > 0.74760989 1 0.01757109 > 0.30077296 1 -17.89711891 ># >Nd GTH-PADE-q14 > 4 6 0 4 > 0.52916670 2 17.81503043 -0.59479767 > 4 > 0.50299986 2 1.52910988 0.83413680 > -2.15373194 > 0.46701290 2 0.72155346 0.69619548 > -1.64749920 > 0.32528958 1 -0.54324017 > 0.29474281 1 -18.52022760 ># >Pm GTH-PADE-q15 > 4 6 0 5 > 0.52625000 2 18.25172292 -0.49210744 > 4 > 0.48987856 2 1.30897757 0.97124774 > -2.50775088 > 0.47226017 2 0.16051238 0.66146221 > -1.56530528 > 0.47370914 1 -0.42995241 > 0.29152652 1 -19.30505668 ># >Sm GTH-PADE-q16 > 4 6 0 6 > 0.52333337 2 17.20679172 -0.53280292 > 4 > 0.47967676 2 1.72363519 1.02996853 > -2.65936731 > 0.49059775 2 -0.08240311 0.46948681 > -1.11100858 > 0.47084026 1 -0.41063034 > 0.28404049 1 -19.98429201 ># >Eu GTH-PADE-q17 > 4 6 0 7 > 0.52041668 2 17.37351625 -0.64846778 > 4 > 0.46904261 2 1.76363790 1.12972280 > -2.91693172 > 0.44590722 2 0.51804594 0.90228057 > -2.13518555 > 0.49003840 1 -0.42611996 > 0.27840128 1 -20.94652763 ># >Gd GTH-PADE-q18 > 4 6 0 8 > 0.51750004 2 17.51255640 -0.71953420 > 4 > 0.46201372 2 1.55185591 1.18850339 > -3.06870256 > 0.45695327 2 -0.05834713 0.71741382 > -1.69771095 > 0.48236813 1 -0.56260077 > 0.27338980 1 -21.92349011 ># >Tb GTH-PADE-q19 > 4 6 0 9 > 0.51458335 2 17.60361623 -0.82808004 > 4 > 0.44869440 2 1.71848088 1.33046245 > -3.43523929 > 0.42422013 2 0.56239978 1.17553634 > -2.78182671 > 0.48280866 1 -0.62580219 > 0.26825995 1 -22.91169709 ># >Dy GTH-PADE-q20 > 4 6 0 10 > 0.51166666 2 16.99433138 -0.95529792 > 4 > 0.44059045 2 1.94031950 1.37870375 > -3.55979777 > 0.43464206 2 0.01431536 0.86469334 > -2.04623793 > 0.46722880 1 -0.66892417 > 0.26167045 1 -23.92235817 ># >Ho GTH-PADE-q21 > 4 6 0 11 > 0.50875002 2 16.78157003 -1.17351448 > 4 > 0.43221176 2 2.05279689 1.42314101 > -3.67453429 > 0.42013792 2 0.25329464 0.99529117 > -2.35528878 > 0.44713057 1 -0.74286267 > 0.25499226 1 -25.19721081 ># >Er GTH-PADE-q22 > 4 6 0 12 > 0.50583333 2 17.10529281 -1.43095318 > 4 > 0.41994801 2 2.14450257 1.54307528 > -3.98420323 > 0.41445530 2 0.05408736 0.96959341 > -2.29447680 > 0.41838497 1 -0.99900632 > 0.24912591 1 -26.69680936 ># >Tm GTH-PADE-q23 > 4 6 0 13 > 0.50291669 2 17.24729254 -1.62769708 > 4 > 0.41337286 2 1.94719583 1.59627195 > -4.12155644 > 0.40992301 2 -0.09449281 0.93984837 > -2.22408718 > 0.39287009 1 -1.35330770 > 0.24391696 1 -28.10415875 ># >Yb GTH-PADE-q24 > 4 6 0 14 > 0.50000000 2 17.35714421 -1.77391642 > 4 > 0.40230918 2 2.12077095 1.86019003 > -4.80298999 > 0.41435774 2 -0.92321216 0.70931244 > -1.67853959 > 0.44402468 1 -0.88996733 > 0.23829829 1 -29.93285367 ># >Lu GTH-PADE-q25 > 4 6 1 14 > 0.49700000 2 17.03705292 -1.66161023 > 4 > 0.39120615 2 2.18467779 2.10393860 > -5.43234610 > 0.39389567 2 -0.71981878 1.15101512 > -2.72379890 > 0.43651827 1 -1.17324513 > 0.23262926 1 -31.85226177 ># >Hf GTH-PADE-q12 > 4 6 2 > 0.56000000 2 5.13480056 0.52919062 > 3 > 0.42281035 3 2.56444209 2.32910852 0.27075363 > -6.01373234 -0.69908286 > 1.10975964 > 0.47268130 2 -1.02527490 0.79129612 > -1.87254839 > 0.42638752 2 1.45936326 2.32948018 > -5.28276448 ># >Ta GTH-PADE-q13 > 4 6 3 > 0.55000000 2 4.54623627 0.77942234 > 3 > 0.42185350 3 2.70813558 2.24282880 0.23120613 > -5.79095906 -0.59697167 > 0.94766314 > 0.46134516 2 -0.72485277 0.93609767 > -2.21521141 > 0.41099434 2 1.34849472 2.37542018 > -5.38694662 ># >Ta GTH-PADE-q5 > 2 0 3 > 0.74400000 1 3.62311645 > 3 > 0.58180113 2 2.00533833 -1.17236605 > 3.02703613 > 0.77064628 2 0.51856664 -0.50091380 > 1.18537841 > 0.53436996 2 -2.20220040 0.73493457 > -1.66667495 ># >W GTH-PADE-q14 > 4 6 4 > 0.54000000 2 4.80025094 0.90154434 > 3 > 0.41856963 3 2.69220433 2.33255747 0.29723855 > -6.02263750 -0.76746663 > 1.21831550 > 0.44955492 2 -0.70208426 1.03602407 > -2.45168043 > 0.39960167 2 1.17743639 2.44891670 > -5.55362106 ># >W GTH-PADE-q6 > 2 0 4 > 0.71900000 1 4.05844991 > 3 > 0.58246289 2 2.16116556 -1.06177835 > 2.74149991 > 0.74230741 2 0.60097339 -0.54932611 > 1.29994284 > 0.53495887 2 -2.51706347 0.34797654 > -0.78913661 ># >Re GTH-PADE-q15 > 4 6 5 > 0.53000000 2 5.59266028 0.94395680 > 3 > 0.40325199 3 2.76072043 2.47732079 0.21194880 > -6.39641476 -0.54724946 > 0.86873158 > 0.44095069 2 -0.90054631 1.06118049 > -2.51121137 > 0.39039544 2 0.87525142 2.50135628 > -5.67254285 ># >Re GTH-PADE-q7 > 2 0 5 > 0.69300000 1 8.18081618 > 3 > 0.50981621 2 2.26937936 -1.36659354 > 3.52852934 > 0.74583906 2 0.49669329 -0.39123421 > 0.92582911 > 0.50095420 2 -3.68962967 0.83544051 > -1.89460099 ># >Os GTH-PADE-q16 > 4 6 6 > 0.52000000 2 5.61307299 0.92195476 > 3 > 0.41057830 3 2.78575826 2.59185074 0.54822025 > -6.69212983 -1.41549860 > 2.24703437 > 0.42239546 2 -0.59000550 1.27547446 > -3.01832347 > 0.38025200 2 0.88013282 2.52796761 > -5.73289168 ># >Os GTH-PADE-q8 > 2 0 6 > 0.66700000 1 9.44045936 > 3 > 0.51030708 2 2.40236688 -1.17998407 > 3.04670577 > 0.71755329 2 0.49952321 -0.44509384 > 1.05328427 > 0.48758605 2 -4.14203471 0.73468110 > -1.66610013 ># >Ir GTH-PADE-q17 > 4 6 7 > 0.51000000 2 4.90450946 1.31378645 > 3 > 0.40446887 3 3.24327835 2.83328456 0.72142882 > -7.31550927 -1.86272120 > 2.95697824 > 0.41142571 2 -0.38057445 1.48088044 > -3.50440273 > 0.37642813 2 0.75431547 2.59088743 > -5.87558042 ># >Ir GTH-PADE-q9 > 2 0 7 > 0.64100000 1 10.72001591 > 3 > 0.50996044 2 2.44599887 -1.08871009 > 2.81103736 > 0.68497052 2 0.46179182 -0.55134721 > 1.30472564 > 0.47174528 2 -4.54548411 0.72115617 > -1.63542847 ># >Pt GTH-PADE-q10 > 1 0 9 > 0.61600000 1 11.02741707 > 3 > 0.52013211 2 2.44743006 -1.02260695 > 2.64035978 > 0.65897566 2 0.40845297 -0.69628711 > 1.64771604 > 0.45124318 2 -4.55229454 0.92706936 > -2.10239568 ># >Pt GTH-PADE-q18 > 3 6 9 > 0.50000000 2 5.44583159 1.15638204 > 3 > 0.40994150 3 2.99436565 2.88489700 1.03520925 > -7.44877202 -2.67289879 > 4.24309529 > 0.39865199 2 -0.22518140 1.59606293 > -3.77697426 > 0.36796397 2 0.63206655 2.53790667 > -5.75543134 ># >Au GTH-PADE-q1 > 1 > 0.65000000 2 -1.96371223 -1.69812291 > 2 > 0.91930757 3 1.53959915 0.18155717 -0.19323771 > -0.46877861 0.49893761 > -0.79203890 > 1.14035080 3 0.47122943 0.21024830 -0.06235977 > -0.49753827 0.14757016 > -0.20975780 ># >Au GTH-PADE-q11 > 1 0 10 > 0.59000000 1 11.60442790 > 3 > 0.52117975 2 2.53861359 -1.04613664 > 2.70111320 > 0.63061306 2 0.39485270 -0.86959213 > 2.05783056 > 0.44070643 2 -4.71906966 0.72777081 > -1.65042907 ># >Hg GTH-PADE-q12 > 2 0 10 > 0.57000000 1 2.13457183 > 3 > 0.52180188 2 3.29392021 -1.80519780 > 4.66100069 > 0.62164790 2 2.10096040 -0.71415047 > 1.68998846 > 0.40189401 2 -1.66988578 1.09060737 > -2.47326503 ># >Hg GTH-PADE-q2 > 2 > 0.64000000 1 -3.29632880 > 3 > 0.81210780 3 1.76504143 0.18053035 -0.19516558 > -0.46612737 0.50391537 > -0.79994085 > 1.05371378 2 0.47405588 0.22473320 > -0.53181582 > 1.10000000 1 0.12063831 ># >Tl GTH-PADE-q13 > 2 1 10 > 0.55000000 1 7.30188582 > 3 > 0.50242266 2 3.32656022 -1.68141322 > 4.34139027 > 0.57201594 2 1.27280729 -1.26443781 > 2.99220598 > 0.39318504 2 -3.20065227 1.32653373 > -3.00829573 ># >Tl GTH-PADE-q3 > 2 1 > 0.63000000 1 -1.23584552 > 3 > 0.75400547 3 1.87576571 0.11761462 -0.19062668 > -0.30367964 0.49219597 > -0.78133689 > 0.90374170 2 0.75966830 0.24793467 > -0.58672051 > 1.06351212 1 0.24761396 ># >Pb GTH-PADE-q4 > 2 2 > 0.61750000 1 0.75314257 > 3 > 0.70525860 3 1.97992741 0.06388872 -0.19665860 > -0.16495996 0.50777033 > -0.80606040 > 0.84664105 2 0.86442030 0.22860106 > -0.54096885 > 0.97193857 1 0.37496708 ># >Bi GTH-PADE-q5 > 2 3 > 0.60500000 1 6.67943714 > 3 > 0.67885795 3 1.37763378 0.19895396 -0.11491910 > -0.51369691 0.29671983 > -0.47102814 > 0.79867267 2 0.65557809 0.17026993 > -0.40293219 > 0.93468255 1 0.37847579 ># >Po GTH-PADE-q6 > 2 4 > 0.59250000 1 10.41173070 > 3 > 0.64794961 3 1.14420296 0.28499406 -0.08280174 > -0.73585149 0.21379318 > -0.33938616 > 0.74894708 2 0.59456184 0.14942108 > -0.35359482 > 0.88046840 1 0.43323228 ># >At GTH-PADE-q7 > 2 5 > 0.58000000 1 13.52041116 > 3 > 0.62782694 3 0.94555652 0.37409257 -0.04645981 > -0.96590285 0.11995872 > -0.19042856 > 0.70982320 2 0.52707805 0.13472635 > -0.31882073 > 0.83836499 1 0.46894787 ># >Rn GTH-PADE-q8 > 2 6 > 0.57000000 1 14.62918461 > 3 > 0.61518195 3 0.98183224 0.40238854 -0.02938821 > -1.03896274 0.07588004 > -0.12045583 > 0.67669721 2 0.61227859 0.14541822 > -0.34412231 > 0.78833715 1 0.55774596 ># >################################################################################ ># ># PBE functional ># >################################################################################ ># >H GTH-PBE-q1 > 1 > 0.20000000 2 -4.17890044 0.72446331 > 0 ># >He GTH-PBE-q2 > 2 > 0.20000000 2 -9.12214383 1.70270770 > 0 ># >Li GTH-PBE-q3 > 3 > 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 > 0 ># >Be GTH-PBE-q4 > 4 > 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 > 0 ># >B GTH-PBE-q3 > 2 1 > 0.41899146 2 -5.85946171 0.90375643 > 2 > 0.37132046 1 6.29728018 > 0.36456309 0 ># >C GTH-PBE-q4 > 2 2 > 0.33847124 2 -8.80367398 1.33921085 > 2 > 0.30257575 1 9.62248665 > 0.29150694 0 ># >N GTH-PBE-q5 > 2 3 > 0.28379052 2 -12.41522559 1.86809592 > 2 > 0.25540500 1 13.63026257 > 0.24549453 0 ># >O GTH-PBE-q6 > 2 4 > 0.24455430 2 -16.66721480 2.48731132 > 2 > 0.22095592 1 18.33745811 > 0.21133247 0 ># >F GTH-PBE-q7 > 2 5 > 0.21492959 2 -21.57302836 3.19977615 > 2 > 0.19468402 1 23.74354045 > 0.18615608 0 ># >Ne GTH-PBE-q8 > 2 6 > 0.19000000 2 -27.12015973 4.36044962 > 2 > 0.17605938 2 28.17737082 0.83365601 > -1.07624528 > 0.19547452 1 -0.23629360 ># >Na GTH-PBE-q9 > 3 6 > 0.23652322 2 0.29510499 -0.91388488 > 2 > 0.14356046 1 34.60149228 > 0.12993224 1 -14.27746168 ># >Mg GTH-PBE-q10 > 4 6 > 0.19275787 2 -20.57539077 3.04016732 > 2 > 0.14140682 1 41.04729209 > 0.10293187 1 -9.98562566 ># >Mg GTH-PBE-q2 > 2 > 0.57696017 1 -2.69040744 > 2 > 0.59392350 2 3.50321099 -0.71677167 > 0.92534825 > 0.70715728 1 0.83115848 ># >Al GTH-PBE-q3 > 2 1 > 0.45000000 1 -7.55476126 > 2 > 0.48743529 2 6.95993832 -1.88883584 > 2.43847659 > 0.56218949 1 1.86529857 ># >Si GTH-PBE-q4 > 2 2 > 0.44000000 1 -6.26928833 > 2 > 0.43563383 2 8.95174150 -2.70627082 > 3.49378060 > 0.49794218 1 2.43127673 ># >P GTH-PBE-q5 > 2 3 > 0.43000000 1 -5.87594327 > 2 > 0.39637742 2 11.00886207 -3.47035607 > 4.48021042 > 0.44829838 1 3.05606416 ># >S GTH-PBE-q6 > 2 4 > 0.42000000 1 -5.98626038 > 2 > 0.36482035 2 13.14354448 -4.24183045 > 5.47617957 > 0.40948048 1 3.70089057 ># >Cl GTH-PBE-q7 > 2 5 > 0.41000000 1 -6.39208181 > 2 > 0.33953864 2 15.21898983 -4.93452321 > 6.37044208 > 0.37847416 1 4.33877527 ># >Ar GTH-PBE-q8 > 2 6 > 0.40000000 1 -7.10000000 > 2 > 0.31881468 2 17.25203807 -5.58548836 > 7.21083447 > 0.35337019 1 4.97421551 ># >Ca GTH-PBE-q10 > 4 6 > 0.39000000 2 -4.16707222 -1.58379781 > 3 > 0.28935572 2 20.53187635 -7.12978578 > 9.20451387 > 0.32788206 2 5.80560513 -0.42875336 > 0.50730782 > 0.67961713 1 0.05806826 ># >Ti GTH-PBE-q12 > 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 8.87087501 > -10.49616087 > 0.24331694 1 -9.40665268 ># >Zr GTH-PBE-q12 > 4 6 2 > 0.47000000 2 7.79605677 -1.89321030 > 3 > 0.25982885 2 23.38087417 -8.57193933 > 11.06632609 > 0.28896899 2 8.59276581 -5.37735808 > 6.36257589 > 0.58124504 2 0.02781064 0.27686186 > -0.31393184 ># >Co GTH-PBE-q17 > 4 6 7 > 0.35500000 2 4.82819736 0.36814301 > 3 > 0.27680076 2 -0.58449582 9.28629277 > -11.98855242 > 0.26815783 2 -6.85195349 5.68013280 > -6.72082376 > 0.22258414 1 -12.33315019 >################################################################################ ># ># OLYP functional ># >################################################################################ ># >H GTH-OLYP-q1 > 1 > 0.20000000 2 -4.16025705 0.71696182 > 0 ># >O GTH-OLYP-q6 > 2 4 > 0.24340006 2 -16.34721549 2.41772603 > 2 > 0.22079018 1 18.31443918 > 0.22008988 0
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