################################################################################ # # 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) # - Last update (17.02.10,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) # - 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 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 -0.50947770 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 # 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 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 # K GTH-BLYP-q9 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 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 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 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 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 0.23961307 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 7.26677120 -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 # Ga GTH-BLYP-q13 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 # 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 # As GTH-BLYP-q5 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 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 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 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 # Sr GTH-BLYP-q10 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 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 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 # Ru GTH-BLYP-q16 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 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 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 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 # Te GTH-BLYP-q6 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 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 # 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 # Au GTH-BLYP-q11 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 # ################################################################################ # # 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 # K GTH-BP-q9 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 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 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 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 -0.45767880 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 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 0.24486485 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 # Ga GTH-BP-q13 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 2 2 0.54000000 0 3 0.42652691 3 7.46008807 -0.10148543 -1.79977798 -2.79632198 4.64700676 -3.68844727 0.57081829 2 0.83232240 0.67204801 -0.79517793 0.80229340 1 0.20140599 # As GTH-BP-q5 2 3 0.52000000 0 3 0.45615688 3 5.51837021 0.17312741 -1.14220882 -2.08130930 2.94917048 -2.34083150 0.55642685 2 0.96871581 0.69251828 -0.81939868 0.70085191 1 0.31310326 # Se GTH-BP-q6 2 4 0.51000000 0 3 0.43378134 3 6.42760223 -0.11666018 -1.25092543 -1.88402272 3.22987558 -2.56363426 0.47287696 2 2.19350862 0.46354749 -0.54847679 0.61779280 1 0.45787624 # Br GTH-BP-q7 2 5 0.50000000 0 3 0.43844329 3 6.02809057 0.36950836 -1.26583607 -2.53591576 3.26837467 -2.59419197 0.45265302 2 2.45444938 0.55326441 -0.65463128 0.57270080 1 0.53453193 # Kr GTH-BP-q8 2 6 0.50000000 0 3 0.42201160 3 6.43640090 0.55484448 -1.49019203 -3.14009866 3.84765927 -3.05398486 0.43381353 2 2.58759250 0.72129118 -0.85344324 0.54760510 1 0.52878835 # Zr GTH-BP-q12 4 6 2 0.47000000 2 7.71710396 -1.87349588 3 0.26012850 2 23.33316266 -8.48756302 10.95739674 0.28909449 2 8.57471103 -5.33803887 6.31605277 0.57923104 2 0.03180631 0.27415481 -0.31086233 # Ru GTH-BP-q16 3 6 7 0.43000000 2 14.95348689 -0.02426473 3 0.35723814 2 -1.36117090 5.92761103 -7.65251293 0.36153743 2 -4.67111662 4.55280704 -5.38695393 0.47093469 2 0.51873585 -2.29176040 2.59861204 # Te GTH-BP-q6 2 4 0.57500000 1 8.45045608 3 0.57841719 3 1.43632249 1.01620377 -0.52198665 -2.16092478 1.34776374 -1.06975431 0.60416533 2 0.67900355 0.42745229 -0.50576837 0.80633893 1 0.35636810 # Cs GTH-BP-q1 1 1.20000000 0 3 1.15311277 3 0.93256439 0.00814108 -0.14921814 -0.25321342 0.38527959 -0.30580619 1.29745832 2 0.63229903 -0.43114835 0.51014161 1.01147944 1 -0.69777439 # Cs GTH-BP-q9 3 6 0.54000000 2 33.18925821 -2.80669630 4 0.44888547 2 -3.15382781 3.31288554 -4.27691685 0.36087547 2 -5.24766705 3.25354824 -3.84965020 0.76171895 1 0.18517971 0.33862935 1 -16.82118432 # ################################################################################ # # HCTH120 functional # ################################################################################ # H GTH-HCTH120-q1 1 0.20000000 2 -4.17956174 0.72571934 0 # C GTH-HCTH120-q4 2 2 0.33476327 2 -8.73799634 1.35592059 2 0.30224259 1 9.60562026 0.29150776 0 # N GTH-HCTH120-q5 2 3 0.28289705 2 -12.19488993 1.83989918 2 0.25526540 1 13.60420273 0.24618482 0 # O GTH-HCTH120-q6 2 4 0.24476117 2 -16.35853832 2.42680904 2 0.22092765 1 18.29885210 0.21259318 0 # P GTH-HCTH120-q5 2 3 0.43000000 1 -5.55967117 2 0.39982658 2 10.60103244 -3.26897992 4.22023493 0.45131904 1 2.95015425 # Ar GTH-HCTH120-q8 2 6 0.40000000 1 -7.01660399 2 0.31726372 2 17.43470209 -5.68655497 7.34131090 0.35199759 1 4.99753699 # ################################################################################ # # HCTH407 functional # ################################################################################ # H GTH-HCTH407-q1 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 GTH-LDA-q1 1 0.20000000 2 -4.18023680 0.72507482 0 # He GTH-PADE-q2 GTH-LDA-q2 2 0.20000000 2 -9.11202340 1.69836797 0 # Li GTH-PADE-q1 GTH-LDA-q1 1 0.78755305 2 -1.89261247 0.28605968 2 0.66637518 1 1.85881111 1.07930561 1 -0.00589504 # Li GTH-PADE-q3 GTH-LDA-q3 3 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 0 # Be GTH-PADE-q2 GTH-LDA-q2 2 0.73900865 2 -2.59295078 0.35483893 2 0.52879656 1 3.06166591 0.65815348 1 0.09246196 # Be GTH-PADE-q4 GTH-LDA-q4 4 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 0 # B GTH-PADE-q3 GTH-LDA-q3 2 1 0.43392956 2 -5.57864173 0.80425145 2 0.37384326 1 6.23392822 0.36039317 0 # C GTH-PADE-q4 GTH-LDA-q4 2 2 0.34883045 2 -8.51377110 1.22843203 2 0.30455321 1 9.52284179 0.23267730 0 # N GTH-PADE-q5 GTH-LDA-q5 2 3 0.28917923 2 -12.23481988 1.76640728 2 0.25660487 1 13.55224272 0.27013369 0 # O GTH-PADE-q6 GTH-LDA-q6 2 4 0.24762086 2 -16.58031797 2.39570092 2 0.22178614 1 18.26691718 0.25682890 0 # F GTH-PADE-q7 GTH-LDA-q7 2 5 0.21852465 2 -21.30736112 3.07286942 2 0.19556721 1 23.58494211 0.17426832 0 # Ne GTH-PADE-q8 GTH-LDA-q8 2 6 0.19000000 2 -27.69285182 4.00590585 2 0.17948804 2 28.50609828 0.41682800 -1.07624528 0.21491271 1 -0.00008991 # Na GTH-PADE-q1 GTH-LDA-q1 1 0.88550938 1 -1.23886713 2 0.66110390 2 1.84727135 -0.22540903 0.58200362 0.85711928 1 0.47113258 # Na GTH-PADE-q9 GTH-LDA-q9 3 6 0.24631780 2 -7.54559253 1.12599671 2 0.14125125 1 36.55698653 0.13966840 1 -10.39208332 # Mg GTH-PADE-q10 GTH-LDA-q10 4 6 0.21094954 2 -19.41900751 2.87133099 2 0.14154696 1 40.31662629 0.10546902 1 -10.89111329 # Mg GTH-PADE-q2 GTH-LDA-q2 2 0.65181169 1 -2.86429746 2 0.55647814 2 2.97095712 -0.51508390 1.32994091 0.67756881 1 1.04988101 # Al GTH-PADE-q3 GTH-LDA-q3 2 1 0.45000000 1 -8.49135116 2 0.46010427 2 5.08833953 -1.03784325 2.67969975 0.53674439 1 2.19343827 # Si GTH-PADE-q4 GTH-LDA-q4 2 2 0.44000000 1 -7.33610297 2 0.42273813 2 5.90692831 -1.26189397 3.25819622 0.48427842 1 2.72701346 # P GTH-PADE-q5 GTH-LDA-q5 2 3 0.43000000 1 -6.65421981 2 0.38980284 2 6.84213556 -1.49369090 3.85669332 0.44079585 1 3.28260592 # S GTH-PADE-q6 GTH-LDA-q6 2 4 0.42000000 1 -6.55449184 2 0.36175665 2 7.90530250 -1.73188130 4.47169830 0.40528502 1 3.86657900 # Cl GTH-PADE-q7 GTH-LDA-q7 2 5 0.41000000 1 -6.86475431 2 0.33820832 2 9.06223968 -1.96193036 5.06568240 0.37613709 1 4.46587640 # Ar GTH-PADE-q8 GTH-LDA-q8 2 6 0.40000000 1 -7.10000000 2 0.31738081 2 10.24948699 -2.16984522 5.60251627 0.35161921 1 4.97880101 # K GTH-PADE-q1 GTH-LDA-q1 1 0.95000000 0 3 0.95536395 3 0.91461200 -0.11136800 -0.07324712 0.28755094 0.18912326 -0.30022386 1.08641063 2 0.31546177 -0.02881726 0.06819410 0.72060608 1 -1.52951361 # K GTH-PADE-q9 GTH-LDA-q9 3 6 0.40000000 2 -4.98934751 -0.75604821 2 0.29482550 2 11.23870466 -2.73733893 7.06777871 0.32235865 2 5.25670239 -0.39677748 0.93894690 # Ca GTH-PADE-q10 GTH-LDA-q10 4 6 0.39000000 2 -4.92814602 -1.23285409 3 0.28190948 2 12.35233956 -2.96571964 7.65745518 0.31034528 2 5.72242348 -0.39028860 0.92359141 0.90433011 1 0.01680633 # Ca GTH-PADE-q2 GTH-LDA-q2 2 0.80000000 0 3 0.66973721 3 1.64501442 -0.59004546 0.07221571 1.52349082 -0.18646017 0.29599634 0.94647402 2 0.58547893 -0.05338365 0.12632878 0.52654998 1 -3.03232095 # Sc GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.38500000 2 7.42503638 -0.48985155 3 0.35970653 2 6.11958455 0.99282105 -2.56345293 0.24323416 2 6.37661838 2.54239924 -6.01641469 0.25294463 1 -8.02089177 # Sc GTH-PADE-q3 GTH-LDA-q3 2 0 1 0.75000000 0 3 0.59707941 3 1.83576833 -0.67169514 0.34607449 1.73430939 -0.89356049 1.41848330 0.84799438 2 0.78412669 -0.10426371 0.24673297 0.45465318 1 -3.85924078 # Ti GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.38000000 2 7.54878947 -0.58837666 3 0.33423466 2 6.92573970 1.21689330 -3.14200499 0.24241582 2 5.07908650 2.65559321 -6.28428053 0.24294750 1 -9.12589591 # Ti GTH-PADE-q4 GTH-LDA-q4 2 0 2 0.72000000 0 3 0.52841076 3 1.86661330 -0.55779994 0.89250253 1.44023325 -2.30443161 3.65817177 0.79114554 2 0.96791577 -0.11016023 0.26068669 0.40871178 1 -4.82645635 # V GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.37500000 2 4.94129058 -0.09644336 3 0.32665112 2 7.65939048 1.50745391 -3.89222925 0.24640748 2 4.25623049 2.51062024 -5.94121187 0.24079150 1 -8.82851757 # V GTH-PADE-q5 GTH-LDA-q5 2 0 3 0.69000000 0 3 0.51470421 3 2.20866978 -0.73461318 0.75055919 1.89676307 -1.93793550 3.07637723 0.74350381 2 1.11575121 -0.12113126 0.28664887 0.37488959 1 -5.84163317 # Cr GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.37000000 2 5.11336166 -0.64681932 3 0.30601140 2 8.61783515 1.60252229 -4.13769475 0.24108964 2 3.16158758 2.12679104 -5.03290619 0.21957702 1 -11.15786828 # Cr GTH-PADE-q6 GTH-LDA-q6 1 0 5 0.66000000 0 3 0.49857767 3 2.40075556 -0.80261251 0.72025801 2.07233658 -1.85969818 2.95217934 0.71976824 2 1.14555658 -0.11757619 0.27823604 0.35434060 1 -6.61587832 # Mn GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.36500000 2 6.74868332 -0.57656900 3 0.28075266 2 9.37953150 2.15929667 -5.57528002 0.25453567 2 0.37117568 1.78710271 -4.22905690 0.22142210 1 -12.11538453 # Mn GTH-PADE-q7 GTH-LDA-q7 2 0 5 0.64000000 0 3 0.48124608 3 2.79903057 -0.96286281 0.62594958 2.48610107 -1.61619487 2.56562982 0.66930432 2 1.36877564 -0.13385695 0.31676337 0.32776314 1 -7.99541784 # Fe GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.36000000 2 5.39250667 -0.03006638 3 0.26926810 2 10.19372276 2.64717717 -6.83498206 0.24768563 2 0.14561261 2.21217195 -5.23495429 0.22302105 1 -12.02694100 # Fe GTH-PADE-q8 GTH-LDA-q8 2 0 6 0.61000000 0 3 0.45448200 3 3.01664046 -1.00040646 0.79478164 2.58303836 -2.05211737 3.25763534 0.63890282 2 1.49964199 -0.13812935 0.32687369 0.30873177 1 -9.14535371 # Co GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.35500000 2 3.41839094 0.48207820 3 0.25914047 2 11.19522589 3.03867482 -7.84582466 0.25142451 2 -0.55146375 1.96043558 -4.63923731 0.22166454 1 -12.07535366 # Co GTH-PADE-q9 GTH-LDA-q9 2 0 7 0.58000000 0 3 0.44045735 3 3.33497825 -1.11276628 0.75413362 2.87315017 -1.94716465 3.09102805 0.61004847 2 1.63400481 -0.15047260 0.35608316 0.29166058 1 -10.35880017 # Ni GTH-PADE-q10 GTH-LDA-q10 2 0 8 0.56000000 0 3 0.42539870 3 3.61965071 -1.19635099 0.74622158 3.08896496 -1.92673583 3.05859831 0.58408076 2 1.74222007 -0.16325873 0.38634067 0.27811348 1 -11.60842823 # Ni GTH-PADE-q18 GTH-LDA-q18 4 6 8 0.35000000 2 3.61031072 0.44963832 3 0.24510489 2 12.16113071 3.51625420 -9.07892931 0.23474136 2 -0.82062357 2.54774737 -6.02907069 0.21494950 1 -13.39506212 # Cu GTH-PADE-q1 GTH-LDA-q1 1 0.58000000 0 3 0.84328288 3 0.97578662 0.31838619 -0.03250652 -0.82206962 0.08393147 -0.13323707 1.08954266 2 0.02457986 0.10522210 -0.24900093 1.29160225 1 -0.06529209 # Cu GTH-PADE-q11 GTH-LDA-q11 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 GTH-LDA-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 GTH-LDA-q2 2 0.57000000 0 3 0.64071219 3 2.08855724 0.08453570 -0.22965773 -0.21827024 0.59297371 -0.94131659 0.96760483 2 0.16354600 0.09596150 -0.22708635 1.33035200 1 0.01048578 # Zn GTH-PADE-q20 GTH-LDA-q20 4 6 10 0.34000000 2 -0.62164886 1.27422289 3 0.23892824 2 0.30844368 12.35877752 -15.95511318 0.23960139 2 -9.43744220 8.39596370 -9.93423822 0.20656246 1 -14.03217427 # Ga GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.49000000 0 3 0.39530156 3 12.45703651 -7.08541671 1.84712738 12.15158654 -4.76926238 3.78548466 0.58085441 2 1.57898606 0.32869270 -0.38891444 0.23908100 1 -16.13575103 # Ga GTH-PADE-q3 GTH-LDA-q3 2 1 0.56000000 0 3 0.61079074 3 2.36932516 0.09644314 -0.13462450 -0.24901512 0.34759896 -0.55179624 0.70459583 2 0.74630529 0.21683799 -0.51313234 0.98257967 1 0.07543656 # Ge GTH-PADE-q4 GTH-LDA-q4 2 2 0.54000000 0 3 0.49374254 3 3.82689099 -0.42611775 -0.32795553 1.10023129 0.84677753 -1.34421765 0.60106438 2 1.36251781 0.26511216 -0.62736987 0.78836851 1 0.19120485 # As GTH-PADE-q5 GTH-LDA-q5 2 3 0.52000000 0 3 0.45640025 3 4.56076106 -0.65545935 -0.33517391 1.69238876 0.86541531 -1.37380421 0.55056168 2 1.81224664 0.27329186 -0.64672658 0.68528272 1 0.31237276 # Se GTH-PADE-q6 GTH-LDA-q6 2 4 0.51000000 0 3 0.43253108 3 5.14513084 -0.79473967 -0.33405137 2.05200900 0.86251693 -1.36920317 0.47247252 2 2.85880607 0.24960384 -0.59067050 0.61342013 1 0.43482888 # Br GTH-PADE-q7 GTH-LDA-q7 2 5 0.50000000 0 3 0.42820734 3 5.39883713 -0.70499608 -0.32301656 1.82029205 0.83402517 -1.32397392 0.45532308 2 3.10882269 0.26715405 -0.63220188 0.55784727 1 0.55590294 # Kr GTH-PADE-q8 GTH-LDA-q8 2 6 0.50000000 0 3 0.41075893 3 5.91119429 -0.76196004 -0.35573234 1.96737236 0.91849694 -1.45806869 0.43025641 2 3.52435692 0.29208431 -0.69119763 0.51712005 1 0.62922850 # Rb GTH-PADE-q1 GTH-LDA-q1 1 1.09620685 2 0.84733274 -0.74812032 3 0.95569909 3 0.88746022 -0.34976454 -0.00164684 0.90308815 0.00425212 -0.00675003 1.15668058 2 0.46173448 -0.14203355 0.33611273 0.66432256 1 -1.36293829 # Rb GTH-PADE-q9 GTH-LDA-q9 3 6 0.49000000 2 4.50415106 -0.74101810 3 0.28230077 2 9.53632920 -3.67415744 9.48663373 0.30188614 2 2.20959243 -2.31371511 5.47524928 0.51489528 1 0.44937574 # Sr GTH-PADE-q10 GTH-LDA-q10 4 6 0.48000000 2 5.57145509 -1.07996304 3 0.27544056 2 9.99513531 -3.61608019 9.33667892 0.30224313 2 3.16912572 -1.71111259 4.04923144 0.50204544 1 0.43872821 # Sr GTH-PADE-q2 GTH-LDA-q2 2 1.01000000 2 0.68474888 -0.06212465 3 0.83756431 3 1.20039504 -0.35889978 -0.07706135 0.92667525 0.19897155 -0.31585755 1.17417825 2 0.43998339 -0.00771915 0.01826685 0.74317548 1 -1.38699026 # Y GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.47500000 2 6.89262113 -1.44841137 3 0.25929613 2 11.06849407 -4.05874563 10.47963616 0.28851147 2 3.01907548 -1.80967899 4.28248210 0.50364209 2 0.33991901 -0.00795600 0.01804251 # Y GTH-PADE-q3 GTH-LDA-q3 2 0 1 0.90000000 1 -0.34389132 3 0.78245699 3 1.52065466 -0.57489340 -0.04611453 1.48436836 0.11906721 -0.18901334 0.94986375 2 0.78095000 -0.15582064 0.36873894 0.65385060 2 -1.25692979 0.03323415 -0.07536797 # Zr GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.47000000 2 6.34261837 -1.73217100 3 0.26250960 2 11.10177456 -3.71411720 9.58980939 0.28881376 2 3.44681955 -1.78708731 4.22902044 0.58825239 2 0.33463695 0.08621617 -0.19551990 # Zr GTH-PADE-q4 GTH-LDA-q4 2 0 2 0.75000000 1 -0.78261098 3 0.64999821 3 1.73987747 -0.92494916 0.29407499 2.38820846 -0.75929835 1.20534876 0.87440769 2 1.01829381 -0.22321509 0.52822332 0.63066761 2 -1.17391057 -0.09356197 0.21217861 # Nb GTH-PADE-q13 GTH-LDA-q13 3 6 4 0.46000000 2 13.50539360 0.75243372 3 0.39370802 2 3.22202457 1.78131738 -4.59934171 0.40362557 2 -0.82203677 0.94968536 -2.24736575 0.51364405 2 -1.48984771 -0.36326930 0.82381733 # Nb GTH-PADE-q5 GTH-LDA-q5 1 0 4 0.72400000 1 4.02105754 3 0.69970828 2 1.53265135 -0.55316427 1.42826399 0.84667164 2 0.60967518 -0.25218878 0.59678759 0.51607226 2 -2.69682993 0.74741000 -1.69496657 # Mo GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.43000000 2 16.23745228 1.49653613 3 0.37625527 2 3.36242551 2.04852792 -5.28927635 0.36173435 2 -0.37957075 1.71892268 -4.06771350 0.52582812 2 -1.54321130 -0.47376044 1.07438769 # Mo GTH-PADE-q6 GTH-LDA-q6 1 0 5 0.69900000 1 7.99586821 3 0.67812595 2 1.28960728 -0.38656751 0.99811301 0.80077140 2 0.30141226 -0.31338933 0.74161451 0.45338393 2 -2.80970771 3.00775463 -6.82094635 # Tc GTH-PADE-q15 GTH-LDA-q15 3 6 6 0.43000001 2 14.91001129 1.04638147 3 0.36972111 2 3.91740844 2.04044213 -5.26839892 0.35777235 2 -0.27000007 1.57949660 -3.73777116 0.51048733 2 -1.58670910 -0.49930056 1.13230724 # Tc GTH-PADE-q7 GTH-LDA-q7 1 0 6 0.67300000 1 13.31538067 3 0.67761188 2 0.81921767 -0.13495786 0.34845968 0.78427538 2 0.02867266 -0.27820911 0.65836292 0.51988975 2 -5.98422427 -0.31829379 0.72182246 # Ru GTH-PADE-q16 GTH-LDA-q16 3 6 7 0.43000000 2 13.58257130 0.59622675 3 0.36408374 2 4.48063220 2.04055059 -5.26867898 0.36405317 2 -0.32037214 1.29296495 -3.05971353 0.49585036 2 -1.59787017 -0.51393501 1.16549505 # Ru GTH-PADE-q8 GTH-LDA-q8 1 0 7 0.64721429 1 8.68772333 3 0.62565612 2 1.63786602 -0.51484914 1.32933477 0.74642487 2 0.63901157 -0.27483407 0.65037612 0.44035802 2 -4.88336495 1.35098513 -3.06374629 # Rh GTH-PADE-q17 GTH-LDA-q17 3 6 8 0.42000000 2 15.22501231 0.41591145 3 0.35005185 2 4.71529244 2.24847003 -5.80552464 0.35025339 2 -0.50469386 1.42536937 -3.37303956 0.49694980 2 -1.68559431 -0.61192127 1.38770701 # Rh GTH-PADE-q9 GTH-LDA-q9 1 0 8 0.62142857 1 5.39796233 3 0.59807881 2 2.24211131 -0.83330981 2.15159669 0.70958567 2 1.15527830 -0.29785195 0.70484635 0.36920687 2 -1.05305819 4.81701344 -10.92395969 # Pd GTH-PADE-q10 GTH-LDA-q10 0 0 10 0.59600000 1 5.20966476 3 0.58220422 2 2.41107608 -0.89811395 2.31892024 0.68878713 2 1.22725330 -0.32032214 0.75802053 0.44283523 2 -4.37713124 -0.18223540 0.41327105 # Pd GTH-PADE-q18 GTH-LDA-q18 2 6 10 0.41000000 2 15.72025922 0.14076508 3 0.34215063 2 5.17768606 2.26678707 -5.85281906 0.34311064 2 -0.37256076 1.37706395 -3.25872809 0.49491624 2 -1.60827298 -0.63789470 1.44660922 # Ag GTH-PADE-q1 GTH-LDA-q1 1 0.65000000 1 -2.37606096 3 1.01270456 3 0.89793134 0.28982424 0.00726736 -0.74832297 -0.01876424 0.02978730 1.23584202 2 0.13008068 0.11726324 -0.27749548 1.01615913 1 -0.03884235 # Ag GTH-PADE-q11 GTH-LDA-q11 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 GTH-LDA-q12 2 0 10 0.55000000 1 2.38271306 3 0.49150479 3 3.20793247 -1.60378823 0.38651363 4.14096341 -0.99797390 1.58423446 0.59856481 2 1.94014994 -0.64058146 1.51589242 0.37787436 2 -4.19007193 0.33960669 -0.77015558 # Cd GTH-PADE-q2 GTH-LDA-q2 2 0.62500000 1 -1.79683799 3 0.82846467 3 1.48529241 0.16450606 -0.09953846 -0.42475283 0.25700719 -0.40798627 0.97287254 2 0.46920843 0.18936149 -0.44811107 1.24094900 1 0.06541164 # In GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.53000000 1 2.39540385 3 0.47408054 3 3.55441064 -1.84126870 0.38183068 4.75413535 -0.98588258 1.56504008 0.55981945 2 2.22366425 -0.86006177 2.03527762 0.36048751 2 -4.56641372 0.34120718 -0.77378515 # In GTH-PADE-q3 GTH-LDA-q3 2 1 0.61000000 1 2.86577676 3 0.77060197 3 1.25619360 0.15385620 -0.06790534 -0.39725499 0.17533083 -0.27832906 0.85813160 2 0.49445864 0.16091263 -0.38078878 1.08869090 1 0.12920778 # Sn GTH-PADE-q4 GTH-LDA-q4 2 2 0.60500000 1 4.61091234 3 0.66354369 3 1.64879146 0.05498623 -0.14066273 -0.14197384 0.36318961 -0.57654563 0.74586492 2 0.76935544 0.18807652 -0.44507028 0.94445897 1 0.22511508 # Sb GTH-PADE-q5 GTH-LDA-q5 2 3 0.59000000 1 6.68022783 3 0.59768356 3 1.95147672 -0.01453812 -0.19191821 0.03753727 0.49553069 -0.78663058 0.67212205 2 0.97031285 0.19722998 -0.46673132 0.85655729 1 0.30010262 # Te GTH-PADE-q6 GTH-LDA-q6 2 4 0.57500000 1 9.38708481 3 0.55645602 3 2.04689031 0.01136047 -0.21497109 -0.02933260 0.55505297 -0.88111927 0.61526187 2 1.03347754 0.20333245 -0.48117240 0.80510072 1 0.31741073 # I GTH-PADE-q7 GTH-LDA-q7 2 5 0.56000000 1 14.66182521 3 0.55283008 3 1.33805374 0.32333643 -0.11404312 -0.83485108 0.29445806 -0.46743768 0.56225147 2 0.67449617 0.24415947 -0.57778676 0.79432495 1 0.22434543 # Xe GTH-PADE-q8 GTH-LDA-q8 2 6 0.56000000 1 12.73427972 3 0.50737118 3 2.23645069 0.15629453 -0.27630331 -0.40355073 0.71341207 -1.13250655 0.54102371 2 1.13004299 0.31810091 -0.75276413 0.72982111 1 0.28013078 # Cs GTH-PADE-q1 GTH-LDA-q1 1 1.20000000 0 3 1.22473727 3 0.61152657 -0.09288578 -0.07173455 0.23983005 0.18521782 -0.29402418 1.28047759 2 0.24489277 -0.09604275 0.22727863 1.10752212 1 -0.54216260 # Cs GTH-PADE-q9 GTH-LDA-q9 3 6 0.54000000 2 35.23443810 -3.31807009 4 0.45682103 2 -0.28237849 1.07705949 -2.78095565 0.36246700 2 -2.69673321 0.96809883 -2.29093996 0.76146205 1 0.18375440 0.33350703 1 -17.94825944 # Ba GTH-PADE-q10 GTH-LDA-q10 4 6 0.54000000 2 24.47865325 -2.50084994 4 0.51477613 2 1.04672903 0.37847454 -0.97721707 0.37519011 2 -0.20243912 -0.28749217 0.68033065 0.66540319 1 0.37841850 0.30492043 1 -18.79520777 # Ba GTH-PADE-q2 GTH-LDA-q2 2 1.20000000 0 3 1.01618684 3 0.92259259 -0.29570030 -0.08135711 0.76349489 0.21006316 -0.33346493 1.24987991 2 0.44716820 -0.06384326 0.15108073 0.93715823 1 -0.71893382 # La GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.53500000 2 19.90930823 -1.47483023 4 0.55177542 2 1.29327192 0.43447877 -1.12181937 0.47630806 3 1.17252682 0.35023609 0.00887640 -0.82880986 -0.02100539 0.02985728 0.62667220 1 0.32837704 0.29931017 1 -18.26943896 # Ce GTH-PADE-q12 GTH-LDA-q12 4 6 0 2 0.53500000 2 18.84746984 -0.76563607 4 0.52179048 2 1.32161643 0.65857911 -1.70044394 0.47032440 2 0.97264077 0.61330161 -1.45133651 0.70359268 1 0.07424079 0.30671668 1 -17.21478997 # Pr GTH-PADE-q13 GTH-LDA-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 GTH-LDA-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 GTH-LDA-q15 4 6 0 5 0.52625000 2 18.25172292 -0.49210744 4 0.48987856 2 1.30897757 0.97124774 -2.50775088 0.47226016 2 0.16051238 0.66146221 -1.56530527 0.47370914 1 -0.42995241 0.29152653 1 -19.30505668 # Sm GTH-PADE-q16 GTH-LDA-q16 4 6 0 6 0.52333337 2 17.20679172 -0.53280292 4 0.47967676 2 1.72363519 1.02996853 -2.65936731 0.49059775 2 -0.08240311 0.46948681 -1.11100858 0.47084026 1 -0.41063034 0.28404049 1 -19.98429201 # Eu GTH-PADE-q17 GTH-LDA-q17 4 6 0 7 0.52041668 2 17.37351625 -0.64846778 4 0.46904261 2 1.76363790 1.12972280 -2.91693172 0.44590722 2 0.51804594 0.90228057 -2.13518554 0.49003840 1 -0.42611996 0.27840129 1 -20.94652763 # Gd GTH-PADE-q18 GTH-LDA-q18 4 6 0 8 0.51750004 2 17.51255640 -0.71953420 4 0.46201372 2 1.55185591 1.18850339 -3.06870256 0.45695327 2 -0.05834713 0.71741382 -1.69771095 0.48236813 1 -0.56260077 0.27338980 1 -21.92349011 # Tb GTH-PADE-q19 GTH-LDA-q19 4 6 0 9 0.51458335 2 17.60361623 -0.82808004 4 0.44869439 2 1.71848088 1.33046245 -3.43523929 0.42422013 2 0.56239978 1.17553634 -2.78182671 0.48280866 1 -0.62580219 0.26825995 1 -22.91169709 # Dy GTH-PADE-q20 GTH-LDA-q20 4 6 0 10 0.51166666 2 16.99433138 -0.95529792 4 0.44059045 2 1.94031950 1.37870375 -3.55979777 0.43464206 2 0.01431536 0.86469335 -2.04623793 0.46722880 1 -0.66892417 0.26167045 1 -23.92235817 # Ho GTH-PADE-q21 GTH-LDA-q21 4 6 0 11 0.50875002 2 16.78157003 -1.17351448 4 0.43221176 2 2.05279689 1.42314101 -3.67453429 0.42013792 2 0.25329464 0.99529117 -2.35528878 0.44713057 1 -0.74286267 0.25499226 1 -25.19721081 # Er GTH-PADE-q22 GTH-LDA-q22 4 6 0 12 0.50583333 2 17.10529281 -1.43095318 4 0.41994801 2 2.14450257 1.54307528 -3.98420323 0.41445530 2 0.05408736 0.96959342 -2.29447680 0.41838497 1 -0.99900632 0.24912591 1 -26.69680936 # Tm GTH-PADE-q23 GTH-LDA-q23 4 6 0 13 0.50291669 2 17.24729254 -1.62769708 4 0.41337286 2 1.94719583 1.59627195 -4.12155644 0.40992301 2 -0.09449281 0.93984837 -2.22408718 0.39287009 1 -1.35330770 0.24391696 1 -28.10415875 # Yb GTH-PADE-q24 GTH-LDA-q24 4 6 0 14 0.50000000 2 17.35714421 -1.77391642 4 0.40230918 2 2.12077095 1.86019003 -4.80298999 0.41435774 2 -0.92321216 0.70931244 -1.67853959 0.44402468 1 -0.88996733 0.23829829 1 -29.93285367 # Lu GTH-PADE-q25 GTH-LDA-q25 4 6 1 14 0.49700000 2 17.03705292 -1.66161023 4 0.39120615 2 2.18467779 2.10393860 -5.43234610 0.39389567 2 -0.71981878 1.15101512 -2.72379890 0.43651827 1 -1.17324513 0.23262926 1 -31.85226177 # Hf GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.56000000 2 5.13480056 0.52919062 3 0.42281035 3 2.56444209 2.32910852 0.27075363 -6.01373234 -0.69908286 1.10975964 0.47268130 2 -1.02527490 0.79129612 -1.87254839 0.42638752 2 1.45936326 2.32948018 -5.28276448 # Ta GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.55000000 2 4.54623627 0.77942234 3 0.42185350 3 2.70813558 2.24282880 0.23120613 -5.79095906 -0.59697167 0.94766314 0.46134516 2 -0.72485277 0.93609767 -2.21521141 0.41099434 2 1.34849472 2.37542018 -5.38694662 # Ta GTH-PADE-q5 GTH-LDA-q5 2 0 3 0.74400000 1 3.62311645 3 0.58180113 2 2.00533833 -1.17236605 3.02703613 0.77064628 2 0.51856664 -0.50091380 1.18537841 0.53436996 2 -2.20220040 0.73493457 -1.66667495 # W GTH-PADE-q14 GTH-LDA-q14 4 6 4 0.54000000 2 4.80025094 0.90154434 3 0.41856963 3 2.69220433 2.33255747 0.29723855 -6.02263750 -0.76746663 1.21831550 0.44955492 2 -0.70208426 1.03602407 -2.45168043 0.39960167 2 1.17743638 2.44891670 -5.55362106 # W GTH-PADE-q6 GTH-LDA-q6 2 0 4 0.71900000 1 4.05844991 3 0.58246289 2 2.16116556 -1.06177835 2.74149991 0.74230741 2 0.60097339 -0.54932611 1.29994284 0.53495887 2 -2.51706347 0.34797654 -0.78913661 # Re GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.53000000 2 5.59266028 0.94395680 3 0.40325199 3 2.76072043 2.47732079 0.21194880 -6.39641476 -0.54724946 0.86873158 0.44095069 2 -0.90054631 1.06118049 -2.51121137 0.39039544 2 0.87525142 2.50135628 -5.67254285 # Re GTH-PADE-q7 GTH-LDA-q7 2 0 5 0.69300000 1 8.18081618 3 0.50981621 2 2.26937936 -1.36659354 3.52852934 0.74583906 2 0.49669329 -0.39123421 0.92582911 0.50095420 2 -3.68962967 0.83544051 -1.89460099 # Os GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.52000000 2 5.61307299 0.92195476 3 0.41057830 3 2.78575826 2.59185074 0.54822025 -6.69212983 -1.41549860 2.24703437 0.42239546 2 -0.59000550 1.27547446 -3.01832347 0.38025200 2 0.88013282 2.52796761 -5.73289168 # Os GTH-PADE-q8 GTH-LDA-q8 2 0 6 0.66700000 1 9.44045936 3 0.51030708 2 2.40236688 -1.17998407 3.04670577 0.71755329 2 0.49952321 -0.44509384 1.05328427 0.48758605 2 -4.14203471 0.73468110 -1.66610013 # Ir GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.51000000 2 4.90450946 1.31378645 3 0.40446887 3 3.24327835 2.83328456 0.72142882 -7.31550927 -1.86272120 2.95697824 0.41142571 2 -0.38057445 1.48088044 -3.50440273 0.37642813 2 0.75431547 2.59088743 -5.87558042 # Ir GTH-PADE-q9 GTH-LDA-q9 2 0 7 0.64100000 1 10.72001591 3 0.50996044 2 2.44599887 -1.08871009 2.81103736 0.68497052 2 0.46179182 -0.55134721 1.30472563 0.47174528 2 -4.54548411 0.72115617 -1.63542847 # Pt GTH-PADE-q10 GTH-LDA-q10 1 0 9 0.61600000 1 11.02741707 3 0.52013211 2 2.44743006 -1.02260695 2.64035978 0.65897566 2 0.40845297 -0.69628711 1.64771604 0.45124318 2 -4.55229454 0.92706936 -2.10239568 # Pt GTH-PADE-q18 GTH-LDA-q18 3 6 9 0.50000000 2 5.44583159 1.15638204 3 0.40994150 3 2.99436565 2.88489700 1.03520925 -7.44877202 -2.67289879 4.24309529 0.39865199 2 -0.22518140 1.59606293 -3.77697426 0.36796397 2 0.63206655 2.53790667 -5.75543134 # Au GTH-PADE-q1 GTH-LDA-q1 1 0.65000000 2 -1.96371223 -1.69812291 2 0.91930757 3 1.53959915 0.18155717 -0.19323771 -0.46877861 0.49893761 -0.79203890 1.14035080 3 0.47122943 0.21024829 -0.06235978 -0.49753827 0.14757016 -0.20975780 # Au GTH-PADE-q11 GTH-LDA-q11 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 GTH-LDA-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 GTH-LDA-q2 2 0.64000000 1 -3.29632880 3 0.81210780 3 1.76504143 0.18053035 -0.19516558 -0.46612737 0.50391537 -0.79994085 1.05371378 2 0.47405588 0.22473320 -0.53181582 1.10000000 1 0.12063831 # Tl GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.55000000 1 7.30188582 3 0.50242266 2 3.32656022 -1.68141322 4.34139027 0.57201594 2 1.27280729 -1.26443781 2.99220598 0.39318504 2 -3.20065227 1.32653373 -3.00829573 # Tl GTH-PADE-q3 GTH-LDA-q3 2 1 0.63000000 1 -1.23584552 3 0.75400547 3 1.87576571 0.11761462 -0.19062668 -0.30367964 0.49219597 -0.78133689 0.90374170 2 0.75966830 0.24793467 -0.58672051 1.06351212 1 0.24761396 # Pb GTH-PADE-q4 GTH-LDA-q4 2 2 0.61750000 1 0.75314257 3 0.70525860 3 1.97992741 0.06388872 -0.19665860 -0.16495996 0.50777033 -0.80606040 0.84664106 2 0.86442030 0.22860106 -0.54096885 0.97193857 1 0.37496708 # Bi GTH-PADE-q5 GTH-LDA-q5 2 3 0.60500000 1 6.67943714 3 0.67885795 3 1.37763378 0.19895396 -0.11491910 -0.51369691 0.29671983 -0.47102813 0.79867267 2 0.65557809 0.17026993 -0.40293219 0.93468255 1 0.37847579 # Po GTH-PADE-q6 GTH-LDA-q6 2 4 0.59250000 1 10.41173070 3 0.64794961 3 1.14420296 0.28499406 -0.08280174 -0.73585149 0.21379318 -0.33938616 0.74894708 2 0.59456184 0.14942108 -0.35359482 0.88046840 1 0.43323228 # At GTH-PADE-q7 GTH-LDA-q7 2 5 0.58000000 1 13.52041116 3 0.62782694 3 0.94555652 0.37409257 -0.04645981 -0.96590285 0.11995872 -0.19042856 0.70982320 2 0.52707805 0.13472635 -0.31882073 0.83836499 1 0.46894787 # Rn GTH-PADE-q8 GTH-LDA-q8 2 6 0.57000000 1 14.62918461 3 0.61518195 3 0.98183224 0.40238854 -0.02938821 -1.03896274 0.07588004 -0.12045584 0.67669721 2 0.61227859 0.14541822 -0.34412231 0.78833715 1 0.55774596 # ################################################################################ # # 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 0.41899145 2 -5.85946171 0.90375643 2 0.37132046 1 6.29728018 0.36456308 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 0.28379051 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 # K GTH-PBE-q9 3 6 0.40000000 2 -3.36355184 -1.08652975 2 0.30531772 2 17.85062321 -5.62264870 7.25880826 0.31648432 2 7.33378021 -2.46094505 2.91182945 # Ca GTH-PBE-q10 4 6 0.39000000 2 -4.16707222 -1.58379781 3 0.28935572 2 20.53187635 -7.12978578 9.20451387 0.32788206 2 5.80560513 -0.42875336 0.50730782 0.67961713 1 0.05806826 # Sc GTH-PBE-q11 4 6 1 0.38500000 2 8.21490030 -0.55705910 3 0.36361108 2 2.64653339 3.02108393 -3.90020259 0.24389778 2 -2.63482265 7.99213715 -9.45642421 0.25320575 1 -8.16594769 # Ti GTH-PBE-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 0.33777078 2 2.57526386 3.69297065 -4.76760461 0.24253135 2 -4.63054123 8.87087502 -10.49616087 0.24331694 1 -9.40665268 # V GTH-PBE-q13 4 6 3 0.37500000 2 7.47470354 -0.37026363 3 0.32779544 2 1.94087762 4.72568824 -6.10083728 0.24476590 2 -5.97816705 9.35863915 -11.07329118 0.24173879 1 -9.49989110 # Cr GTH-PBE-q14 3 6 5 0.37000000 2 5.69965764 -0.69548599 3 0.31393442 2 2.86995474 4.97445648 -6.42199570 0.24086624 2 -4.47620867 7.33141440 -8.67464650 0.22028633 1 -11.19711641 # Mn GTH-PBE-q15 4 6 5 0.36500000 2 6.09304649 -0.44646948 3 0.29568592 2 1.88711984 6.35683658 -8.20664074 0.24561261 2 -6.57002452 7.98335983 -9.44603874 0.22252279 1 -11.61205092 # Fe GTH-PBE-q16 4 6 6 0.36000000 2 6.75678916 -0.22883251 3 0.27826303 2 0.62950570 7.91313242 -10.21581002 0.25138338 2 -7.93213293 7.69707888 -9.10730654 0.22285578 1 -12.38579937 # Co GTH-PBE-q17 4 6 7 0.35500000 2 4.82819736 0.36814301 3 0.27680076 2 -0.58449582 9.28629277 -11.98855242 0.26815783 2 -6.85195349 5.68013280 -6.72082376 0.22258414 1 -12.33315019 # Ni GTH-PBE-q18 4 6 8 0.35000000 2 2.10216598 0.64848387 3 0.26129530 2 0.62265847 9.97022667 -12.87150729 0.22425346 2 -11.14270822 12.42956644 -14.70686134 0.21534825 1 -12.62814550 # Cu GTH-PBE-q11 1 0 10 0.53000000 0 3 0.43135505 3 9.69380507 -6.47016535 1.93595215 11.50177396 -4.99860696 3.96752127 0.56139155 2 2.54547330 -0.78463573 0.92839352 0.26455485 1 -12.82861406 # Zn GTH-PBE-q12 2 0 10 0.51000000 0 3 0.40031644 3 11.53004133 -8.79189815 3.14508644 16.46577518 -8.12057827 6.44550918 0.54318233 2 2.59719512 -0.59426275 0.70314117 0.25095885 1 -14.46695795 # Ga GTH-PBE-q13 2 1 10 0.49000000 0 3 0.41677723 3 10.47568975 -4.92176814 0.87070559 7.77017809 -2.24815216 1.78441545 0.56962652 2 1.77798534 0.19585976 -0.23174439 0.23812650 1 -16.24868022 # Ga GTH-PBE-q3 2 1 0.56000000 0 3 0.56586645 3 2.21575051 1.03244793 -0.76062946 -2.57004845 1.96393682 -1.55882652 0.64671613 2 0.31122394 0.61341605 -0.72580366 0.99942484 1 0.08951951 # Ge GTH-PBE-q4 2 2 0.54000000 0 3 0.42186518 3 7.51024121 -0.58810836 -1.44797580 -1.59588819 3.73865744 -2.96746735 0.56752887 2 0.91385969 0.54687534 -0.64707163 0.81391394 1 0.19717731 # As GTH-PBE-q5 2 3 0.52000000 0 3 0.45554957 3 5.52067327 0.03512220 -1.06108239 -1.77119320 2.73970295 -2.17457180 0.55460557 2 1.02179156 0.62920826 -0.74448925 0.70368872 1 0.31479504 # Se GTH-PBE-q6 2 4 0.51000000 0 3 0.43246005 3 6.51810990 -0.22271639 -1.19612899 -1.65797833 3.08839178 -2.45133498 0.47049162 2 2.28126223 0.36533529 -0.43227055 0.62560034 1 0.43979948 # Br GTH-PBE-q7 2 5 0.50000000 0 3 0.43803892 3 6.07855632 0.33049817 -1.23838226 -2.44090020 3.19748924 -2.53792841 0.45313561 2 2.45930381 0.52275313 -0.61852985 0.56771383 1 0.55926645 # Kr GTH-PBE-q8 2 6 0.50000000 0 3 0.42165717 3 6.46530358 0.53866049 -1.50260118 -3.13938870 3.87969957 -3.07941607 0.43374437 2 2.60116535 0.70510978 -0.83429715 0.52469073 1 0.63559472 # Rb GTH-PBE-q9 3 6 0.49000000 2 5.66908644 -0.81162703 3 0.28180292 2 21.39073240 -8.07866676 10.42951394 0.28570828 2 12.25634859 -12.19854075 14.43350807 0.54179651 1 0.34566626 # Sr GTH-PBE-q10 4 6 0.48000000 2 6.81095035 -1.19610979 3 0.27588581 2 21.28971943 -7.89903416 10.19760926 0.28174086 2 11.70905135 -10.96577673 12.97488200 0.52108911 1 0.36053906 # Y GTH-PBE-q11 4 6 1 0.47500000 2 12.16776904 -2.32855103 3 0.24674070 2 23.45027195 -8.32535748 10.74799029 0.29656397 2 5.97863401 -5.85234964 6.92459348 0.45045569 2 1.18749048 -1.31867331 1.49523499 # Zr GTH-PBE-q12 4 6 2 0.47000000 2 7.79605677 -1.89321030 3 0.25982885 2 23.38087417 -8.57193933 11.06632609 0.28896899 2 8.59276581 -5.37735808 6.36257589 0.58124504 2 0.02781064 0.27686186 -0.31393184 # Nb GTH-PBE-q13 3 6 4 0.46000000 2 26.27526252 -4.57803146 3 0.35116942 2 -1.04371870 3.27790404 -4.23175592 0.40546040 2 -0.66246647 -0.90782868 1.07415738 0.42212155 2 1.49409323 -3.43003953 3.88929925 # Mo GTH-PBE-q14 3 6 5 0.43000000 2 28.60936832 -4.72180336 3 0.34521579 2 0.14630305 2.76200500 -3.56573312 0.41688762 2 -0.19078495 -0.72874402 0.86226156 0.42050785 2 1.21681419 -2.68646267 3.04616234 # Tc GTH-PBE-q15 3 6 6 0.43000000 2 27.30199947 -4.64715709 3 0.34617499 2 -0.37921852 3.34056578 -4.31265188 0.42346840 2 -0.24151639 -0.82215042 0.97278149 0.43186468 2 1.21878473 -2.67400954 3.03204182 # Ru GTH-PBE-q16 3 6 7 0.43000000 2 26.83239104 -5.05049720 3 0.34135508 2 -0.55504091 3.71548964 -4.79667650 0.42827085 2 0.10677508 -1.27757181 1.51164335 0.43814779 2 1.50921742 -2.94305440 3.33711002 # Rh GTH-PBE-q17 3 6 8 0.42000000 2 26.20679340 -4.93738335 3 0.34544622 2 -0.45248232 3.89280438 -5.02558885 0.37838014 2 -0.94111242 -0.00569931 0.00674351 0.43374725 2 1.57423622 -3.01217170 3.41548166 # Rh GTH-PBE-q9 1 0 8 0.61900948 1 4.70454397 3 0.61332681 2 4.99320515 -1.92978191 2.49133773 0.69365000 2 2.53237506 -1.28086042 1.51553449 0.37003772 2 -16.88260377 14.71821684 -16.68888922 # Pd GTH-PBE-q10 0 0 10 0.59600000 1 5.29987401 3 0.59194990 2 5.30819456 -2.06237933 2.66252027 0.66628526 2 2.73458446 -1.46697005 1.73574237 0.43851839 2 -3.71978832 -0.80738825 0.91549223 # Pd GTH-PBE-q18 2 6 10 0.41000000 2 26.78365917 -4.93130594 3 0.33797077 2 -0.71872875 4.38486657 -5.66083840 0.41519591 2 -0.04624449 -1.07795233 1.27545040 0.44027049 2 1.63916358 -3.09368795 3.50791241 # Ag GTH-PBE-q11 1 0 10 0.57000000 1 0.03341912 3 0.52704461 3 9.58204535 -5.27424043 0.99704725 8.43071259 -2.57436494 2.04333882 0.62911218 2 3.87401904 -1.74211583 2.06129925 0.40538186 2 -2.72495276 -0.43354851 0.49159781 # Cd GTH-PBE-q12 2 0 10 0.55000000 1 3.63395858 3 0.49127900 3 10.11138228 -6.50695409 1.80457679 11.33558598 -4.65939724 3.69828191 0.59970999 2 4.00148729 -1.88393578 2.22910288 0.37787256 2 -6.13703223 1.53571055 -1.74133209 # In GTH-PBE-q13 2 1 10 0.53000000 1 3.32478546 3 0.47949521 3 11.11716024 -6.57350729 1.50686327 10.93727471 -3.89070422 3.08815074 0.56993285 2 4.70061419 -2.21706406 2.62326557 0.37706890 2 -4.00228785 -0.84012846 0.95261614 # In GTH-PBE-q3 2 1 0.61000000 1 5.08622849 3 0.68888318 3 0.56228376 0.99900413 -0.48093816 -2.07195476 1.24177699 -0.98562993 0.76370974 2 0.10892299 0.42327835 -0.50082970 1.14391192 1 0.11683948 # Sn GTH-PBE-q4 2 2 0.60500000 1 6.26678230 3 0.56643732 3 1.57118124 1.47004118 -1.17857669 -3.81477013 3.04307193 -2.41536347 0.64184959 2 0.52689769 0.40325781 -0.47714107 0.99087302 1 0.19876639 # Sb GTH-PBE-q5 2 3 0.59000000 1 7.92852084 3 0.55613636 3 1.43047790 1.26142599 -0.92323353 -3.13013340 2.38377872 -1.89206570 0.62275507 2 0.56147233 0.30484522 -0.36069773 0.88948576 1 0.27086864 # Te GTH-PBE-q6 2 4 0.57500000 1 8.71364868 3 0.57492240 3 1.40181273 0.97877992 -0.48630602 -2.05457624 1.25563675 -0.99663078 0.58989076 2 0.76478865 0.32398623 -0.38334568 0.81338925 1 0.34485820 # I GTH-PBE-q7 2 5 0.56000000 1 8.20710157 3 0.53192813 3 2.30814581 1.00390933 -0.95915606 -2.85610882 2.47653030 -1.96568498 0.58918244 2 0.90648219 0.42507060 -0.50295032 0.73972147 1 0.47919458 # Xe GTH-PBE-q8 2 6 0.56000000 1 8.03636262 3 0.53049420 3 2.23202148 1.20035836 -0.99849824 -3.17371348 2.57811136 -2.04631245 0.58177483 2 0.79698181 0.59123264 -0.69955590 0.68554509 1 0.56018900 # Cs GTH-PBE-q9 3 6 0.54000000 2 33.31331676 -2.92121670 4 0.46189568 2 -3.32292700 2.45565338 -3.17023488 0.36635860 2 -4.95076405 0.84038977 -0.99436259 0.76150193 1 0.19840723 0.59701503 1 -1.55056693 # Ba GTH-PBE-q10 4 6 0.54000000 2 24.52678070 -2.46867001 4 0.49206839 2 0.09515093 1.16931840 -1.50958357 0.39148930 2 0.80018261 -1.61683907 1.91306979 0.67217348 1 0.38853100 0.30049773 1 -19.65379452 # La GTH-PBE-q11 4 6 1 0.53500000 2 20.68980469 -1.70327035 4 0.56144723 2 -0.02823977 1.07859821 -1.39246430 0.47517309 2 0.26802268 0.67328503 -0.79664160 0.62908399 1 0.38022718 0.29911708 1 -18.44354886 # Hf GTH-PBE-q12 4 6 2 0.56000000 2 15.52236567 -2.43356678 3 0.31182849 3 -10.91013059 27.37264587 -14.96156977 -59.67292892 38.63060703 -30.66209376 0.36196660 2 -9.65170049 9.22329739 -10.91315264 0.41579070 2 -2.74891464 0.48133335 -0.54578072 # Ta GTH-PBE-q13 4 6 3 0.55000000 2 13.38520167 -2.25392008 3 0.40088312 3 -4.43670899 4.17648934 1.87560787 -2.34114813 -4.84279868 3.84385229 0.35654936 2 -7.62442808 8.17895534 -9.67747047 0.41822925 2 -1.11356085 -0.87533080 0.99253183 # Ta GTH-PBE-q5 2 0 3 0.74400000 1 9.83934257 3 0.45239666 2 6.12338066 -2.16890335 2.80004218 0.75164390 2 1.64970103 -2.51481038 2.97556377 0.50114181 2 -12.42334477 9.01473381 -10.22174735 # W GTH-PBE-q14 4 6 4 0.54000000 2 13.41481123 -2.21345603 3 0.39702790 3 -4.14121089 3.83542346 2.23317927 -1.31924404 -5.76604408 4.57665561 0.35353069 2 -7.45623626 8.11232637 -9.59863401 0.41210703 2 -0.95466075 -1.06744623 1.21037026 # W GTH-PBE-q6 2 0 4 0.71900000 1 10.69989013 3 0.46755372 2 5.80350289 -2.07063257 2.67317516 0.72666463 2 1.78871915 -2.55415819 3.02212073 0.49929065 2 -10.59832562 6.44789319 -7.31122365 # Re GTH-PBE-q15 4 6 5 0.53000000 2 13.46263143 -2.23492240 3 0.39380077 3 -3.71748055 3.15477903 2.85593500 0.57237640 -7.37399245 5.85292506 0.35253332 2 -7.05340425 7.56675835 -8.95310922 0.40186765 2 -0.90002359 -1.14917105 1.30303749 # Re GTH-PBE-q7 2 0 5 0.69300000 1 11.96194160 3 0.46331539 2 6.08700876 -2.19137969 2.82905901 0.70964824 2 1.81506156 -2.35412193 2.78543463 0.47606454 2 -12.39371002 8.00629664 -9.07828707 # Os GTH-PBE-q16 4 6 6 0.52000000 2 13.46303008 -2.24116983 3 0.39012207 3 -3.27416829 2.36003137 3.61101851 2.82653464 -9.32360969 7.40038577 0.34945025 2 -6.89928214 7.52931882 -8.90881017 0.39284207 2 -0.94268282 -1.08157042 1.22638558 # Os GTH-PBE-q8 2 0 6 0.66700000 1 13.07904899 3 0.49576015 2 4.35033878 -1.49680274 1.93236403 0.70116140 2 1.81669550 -1.99815917 2.36425382 0.47117333 2 -10.99598697 5.97918090 -6.77975387 # Ir GTH-PBE-q17 4 6 7 0.51000000 2 13.41080576 -2.34194822 3 0.38726411 3 -2.51628491 1.05519006 4.67505628 6.24173509 -12.07094340 9.58101430 0.34608307 2 -6.52615069 7.35318392 -8.70040455 0.37881290 2 -0.85595250 -1.17535111 1.33272289 # Ir GTH-PBE-q9 2 0 7 0.64100000 1 14.58181397 3 0.51010474 2 3.71524999 -1.26263745 1.63005794 0.68489160 2 1.91910152 -1.89619458 2.24360769 0.47173508 2 -8.85603130 3.17025312 -3.59472915 # Pt GTH-PBE-q10 1 0 9 0.61600000 1 11.31363525 3 0.55090426 2 4.73349110 -1.78459401 2.30390096 0.67413781 2 2.53479850 -1.77806555 2.10383553 0.45739243 2 -7.26401101 2.55866480 -2.90125318 # Pt GTH-PBE-q18 3 6 9 0.50000000 2 8.81432324 -0.29250943 3 0.29800221 3 -5.96838498 24.21289966 -13.78967932 -53.68763413 35.60479890 -28.26043301 0.36017182 3 -6.66865904 7.17065922 0.76690370 -7.20766072 -1.81482538 1.28980604 0.34053206 2 -8.58990455 9.41012200 -10.67007542 # Au GTH-PBE-q11 1 0 10 0.59000000 1 10.51717881 3 0.54384733 2 5.78681103 -2.25067966 2.90561495 0.60917298 2 4.28404873 -4.07128520 4.81720962 0.43730922 2 -7.40328124 3.01019307 -3.41323811 # Au GTH-PBE-q19 3 6 10 0.49000000 1 8.36945885 3 0.29008402 3 -5.98869002 26.10502137 -15.17621948 -58.38556050 39.18483021 -31.10199477 0.36150576 3 -5.87695332 4.73144606 2.92710526 -0.72513863 -6.92679530 4.92291022 0.34037313 2 -8.80458432 9.49191532 -10.76282032 # Hg GTH-PBE-q12 2 0 10 0.57000000 1 8.46784734 3 0.52978669 2 7.37124306 -2.96994403 3.83418126 0.63516596 2 3.55116141 -1.72290935 2.03857383 0.40798543 2 -8.61398015 5.00756120 -5.67804069 # Tl GTH-PBE-q13 2 1 10 0.55000000 1 12.29058515 3 0.51280306 2 7.19017017 -2.86301073 3.69613096 0.57711505 2 4.76094580 -3.67332496 4.34633671 0.39323001 2 -11.01268700 6.42159202 -7.28140093 # Tl GTH-PBE-q3 2 1 0.63000000 1 1.45272083 3 0.78076788 3 0.37973043 1.20912802 -0.45856792 -2.30683834 1.18401727 -0.93978457 0.89705009 2 -0.02423596 0.58235582 -0.68905269 1.09379194 1 0.22764152 # Pb GTH-PBE-q4 2 2 0.61750000 1 4.67238428 3 0.62235881 3 0.87991768 2.08114784 -1.43125710 -5.01469016 3.69548994 -2.93320421 0.81200202 2 0.15345679 0.47889785 -0.56663958 1.02501525 1 0.30170206 # Bi GTH-PBE-q5 2 3 0.60500000 1 7.94575692 3 0.58223216 3 0.64373527 2.24761617 -1.44060063 -5.24479711 3.71961484 -2.95235275 0.76639400 2 0.21253292 0.37983417 -0.44942585 0.96565479 1 0.34729822 # Po GTH-PBE-q6 2 4 0.59250000 1 8.13432566 3 0.80422357 3 0.32633408 0.10539986 0.52809414 0.72287456 -1.36353322 1.08227094 0.81703652 2 0.15801481 0.37530247 -0.44406387 0.89014943 1 0.46253238 # At GTH-PBE-q7 2 5 0.58000000 1 14.21716853 3 0.66580683 3 -0.37891203 0.66112626 0.27884944 -0.39996168 -0.71998616 0.57147130 0.65241195 2 0.26704745 0.32622823 -0.38599845 0.85406059 1 0.45259467 # Rn GTH-PBE-q8 2 6 0.57000000 1 16.20061781 3 0.63480802 3 -0.58199405 0.80312797 0.29738605 -0.55313531 -0.76784748 0.60946004 0.64710877 2 0.16927880 0.30517348 -0.36108613 0.80634271 1 0.51103874 # ################################################################################ # # PBESOL functional # ################################################################################ # B GTH-PBESol-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 0.37186069 1 6.29208376 0.36287582 0 # ################################################################################ # # OLYP functional # ################################################################################ # H GTH-OLYP-q1 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 #