diff --git a/data/GTH_POTENTIALS b/data/GTH_POTENTIALS index ccf75021f4..50cc811a6a 100644 --- a/data/GTH_POTENTIALS +++ b/data/GTH_POTENTIALS @@ -11,8 +11,8 @@ # - 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 (20.08.13,MK) -# - Clean-up (07.10.14,MK) +# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK) +# - Last update (11.08.16,MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -54,62 +54,62 @@ # ################################################################################ # -H GTH-BLYP-q1 GTH-BLYP +H GTH-BLYP-q1 1 0.20000000 2 -4.19596147 0.73049821 0 # -He GTH-BLYP-q2 GTH-BLYP +He GTH-BLYP-q2 2 0.20000000 2 -9.14737128 1.71197792 0 # -Li GTH-BLYP-q3 GTH-BLYP +Li GTH-BLYP-q3 3 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 0 # -Be GTH-BLYP-q4 GTH-BLYP +Be GTH-BLYP-q4 4 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 0 # -B GTH-BLYP-q3 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +Ne GTH-BLYP-q8 2 6 0.19000000 2 -28.61959769 4.15549516 2 @@ -117,14 +117,14 @@ Ne GTH-BLYP-q8 GTH-BLYP -1.07624528 0.15276372 1 0.33116999 # -Na GTH-BLYP-q9 GTH-BLYP +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 GTH-BLYP +Mg GTH-BLYP-q10 4 6 0.20098403 2 -19.33029317 2.86005812 2 @@ -139,7 +139,7 @@ Mg GTH-BLYP-q2 0.98633664 0.70217751 1 0.94952736 # -Al GTH-BLYP-q3 GTH-BLYP +Al GTH-BLYP-q3 2 1 0.45000000 1 -7.66683204 2 @@ -147,7 +147,7 @@ Al GTH-BLYP-q3 GTH-BLYP 2.04476682 0.56545785 1 1.81826715 # -Si GTH-BLYP-q4 GTH-BLYP +Si GTH-BLYP-q4 2 2 0.44000000 1 -6.25958674 2 @@ -155,7 +155,7 @@ Si GTH-BLYP-q4 GTH-BLYP 3.01160535 0.50279207 1 2.33241791 # -P GTH-BLYP-q5 GTH-BLYP +P GTH-BLYP-q5 2 3 0.43000000 1 -5.92953335 2 @@ -163,7 +163,7 @@ P GTH-BLYP-q5 GTH-BLYP 4.04299126 0.45245811 1 2.95358263 # -S GTH-BLYP-q6 GTH-BLYP +S GTH-BLYP-q6 2 4 0.42000000 1 -5.98880045 2 @@ -171,7 +171,7 @@ S GTH-BLYP-q6 GTH-BLYP 5.05153810 0.41287571 1 3.58772114 # -Cl GTH-BLYP-q7 GTH-BLYP +Cl GTH-BLYP-q7 2 5 0.41000000 1 -6.35705212 2 @@ -179,7 +179,7 @@ Cl GTH-BLYP-q7 GTH-BLYP 5.99065720 0.38113517 1 4.22292428 # -Ar GTH-BLYP-q8 GTH-BLYP +Ar GTH-BLYP-q8 2 6 0.40000000 1 -7.10000000 2 @@ -187,7 +187,7 @@ Ar GTH-BLYP-q8 GTH-BLYP 6.87933576 0.35544413 1 4.87719604 # -K GTH-BLYP-q9 GTH-BLYP +K GTH-BLYP-q9 3 6 0.40000000 2 -2.88013377 -1.21143500 2 @@ -196,7 +196,7 @@ K GTH-BLYP-q9 GTH-BLYP 0.32105825 2 6.90321066 -2.19925814 2.60219733 # -Ca GTH-BLYP-q10 GTH-BLYP +Ca GTH-BLYP-q10 4 6 0.39000000 2 -4.03561119 -1.61257448 3 @@ -206,7 +206,7 @@ Ca GTH-BLYP-q10 GTH-BLYP 2.46745122 0.69141876 1 0.05522276 # -Sc GTH-BLYP-q11 GTH-BLYP +Sc GTH-BLYP-q11 4 6 1 0.37687548 2 9.84009747 -1.16586015 3 @@ -216,7 +216,7 @@ Sc GTH-BLYP-q11 GTH-BLYP -7.64861350 0.23338021 1 -10.13403863 # -Ti GTH-BLYP-q12 GTH-BLYP +Ti GTH-BLYP-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 @@ -226,7 +226,7 @@ Ti GTH-BLYP-q12 GTH-BLYP -10.49616087 0.24331694 1 -9.40665268 # -V GTH-BLYP-q13 GTH-BLYP +V GTH-BLYP-q13 4 6 3 0.37500000 2 7.09567441 -0.32225919 3 @@ -236,7 +236,7 @@ V GTH-BLYP-q13 GTH-BLYP -10.36994343 0.24115328 1 -9.44436162 # -Cr GTH-BLYP-q14 GTH-BLYP +Cr GTH-BLYP-q14 3 6 5 0.37000000 2 5.81498098 -0.67571792 3 @@ -246,7 +246,7 @@ Cr GTH-BLYP-q14 GTH-BLYP -8.96037883 0.22092939 1 -11.18989241 # -Mn GTH-BLYP-q15 GTH-BLYP +Mn GTH-BLYP-q15 4 6 5 0.36500000 2 6.17870291 -0.44450988 3 @@ -256,7 +256,7 @@ Mn GTH-BLYP-q15 GTH-BLYP -9.28340782 0.22244655 1 -11.66961579 # -Fe GTH-BLYP-q16 GTH-BLYP +Fe GTH-BLYP-q16 4 6 6 0.36000000 2 7.01102510 -0.22274667 3 @@ -266,7 +266,7 @@ Fe GTH-BLYP-q16 GTH-BLYP -10.27524761 0.22353398 1 -12.41150401 # -Co GTH-BLYP-q17 GTH-BLYP +Co GTH-BLYP-q17 4 6 7 0.35500000 2 3.43297847 0.61491331 3 @@ -276,7 +276,7 @@ Co GTH-BLYP-q17 GTH-BLYP -10.92419570 0.22362456 1 -11.75878279 # -Ni GTH-BLYP-q18 GTH-BLYP +Ni GTH-BLYP-q18 4 6 8 0.35000000 2 4.07602942 0.23312841 3 @@ -286,7 +286,7 @@ Ni GTH-BLYP-q18 GTH-BLYP -8.59815964 0.21247761 1 -13.67293293 # -Cu GTH-BLYP-q11 GTH-BLYP +Cu GTH-BLYP-q11 1 0 10 0.53000000 0 3 @@ -307,7 +307,7 @@ Cu GTH-BLYP-q19 -17.59208548 0.21548515 1 -12.45211713 # -Zn GTH-BLYP-q12 GTH-BLYP +Zn GTH-BLYP-q12 2 0 10 0.51000000 0 3 @@ -328,7 +328,7 @@ Zn GTH-BLYP-q20 -11.29234178 0.20860634 1 -14.24182139 # -Ga GTH-BLYP-q13 GTH-BLYP +Ga GTH-BLYP-q13 2 1 10 0.49000000 0 3 @@ -350,7 +350,7 @@ Ga GTH-BLYP-q3 -0.85240496 0.94154174 1 0.10030959 # -Ge GTH-BLYP-q4 GTH-BLYP +Ge GTH-BLYP-q4 2 2 0.54000000 0 3 @@ -361,7 +361,7 @@ Ge GTH-BLYP-q4 GTH-BLYP -0.84372063 0.78547258 1 0.21870790 # -As GTH-BLYP-q5 GTH-BLYP +As GTH-BLYP-q5 2 3 0.52000000 0 3 @@ -372,7 +372,7 @@ As GTH-BLYP-q5 GTH-BLYP -0.80843328 0.68498074 1 0.34818137 # -Se GTH-BLYP-q6 GTH-BLYP +Se GTH-BLYP-q6 2 4 0.51000000 0 3 @@ -383,7 +383,7 @@ Se GTH-BLYP-q6 GTH-BLYP -0.47555647 0.60911821 1 0.49494679 # -Br GTH-BLYP-q7 GTH-BLYP +Br GTH-BLYP-q7 2 5 0.50000000 0 3 @@ -394,7 +394,7 @@ Br GTH-BLYP-q7 GTH-BLYP -0.58731075 0.53315603 1 0.74724056 # -Kr GTH-BLYP-q8 GTH-BLYP +Kr GTH-BLYP-q8 2 6 0.50000000 0 3 @@ -405,7 +405,7 @@ Kr GTH-BLYP-q8 GTH-BLYP -0.76338386 0.51315369 1 0.70954468 # -Sr GTH-BLYP-q10 GTH-BLYP +Sr GTH-BLYP-q10 4 6 0.48000000 2 6.75494554 -1.12140847 3 @@ -415,7 +415,7 @@ Sr GTH-BLYP-q10 GTH-BLYP 13.18143819 0.53145306 1 0.32212393 # -Y GTH-BLYP-q11 GTH-BLYP +Y GTH-BLYP-q11 4 6 1 0.47500000 2 12.12173196 -2.23590662 3 @@ -426,7 +426,7 @@ Y GTH-BLYP-q11 GTH-BLYP 0.45213814 2 1.12663777 -1.27929123 1.45057990 # -Zr GTH-BLYP-q12 GTH-BLYP +Zr GTH-BLYP-q12 4 6 2 0.47000000 2 7.68287419 -1.83482397 3 @@ -437,7 +437,7 @@ Zr GTH-BLYP-q12 GTH-BLYP 0.57680903 2 0.04082300 0.26426022 -0.29964293 # -Mo GTH-BLYP-q14 GTH-BLYP +Mo GTH-BLYP-q14 3 6 5 0.43000000 2 28.10289595 -4.36588317 3 @@ -448,7 +448,7 @@ Mo GTH-BLYP-q14 GTH-BLYP 0.42539061 2 1.13742343 -2.64549690 2.99971152 # -Ru GTH-BLYP-q16 GTH-BLYP +Ru GTH-BLYP-q16 3 6 7 0.43000000 2 26.85974124 -5.05749455 3 @@ -459,7 +459,7 @@ Ru GTH-BLYP-q16 GTH-BLYP 0.43752832 2 1.52972881 -2.96335285 3.36012630 # -Rh GTH-BLYP-q17 GTH-BLYP +Rh GTH-BLYP-q17 3 6 8 0.42000000 2 27.21859006 -5.26666561 3 @@ -470,7 +470,7 @@ Rh GTH-BLYP-q17 GTH-BLYP 0.43219447 2 1.68856873 -3.13689837 3.55690842 # -Pd GTH-BLYP-q18 GTH-BLYP +Pd GTH-BLYP-q18 2 6 10 0.41000000 2 26.65379780 -4.86862194 3 @@ -481,7 +481,7 @@ Pd GTH-BLYP-q18 GTH-BLYP 0.44038158 2 1.64374463 -3.09751466 3.51225149 # -Ag GTH-BLYP-q11 GTH-BLYP +Ag GTH-BLYP-q11 1 0 10 0.57000000 1 0.27329871 3 @@ -504,7 +504,7 @@ Ag GTH-BLYP-q19 0.45569543 2 1.75618266 -3.09368795 3.50791241 # -In GTH-BLYP-q13 GTH-BLYP +In GTH-BLYP-q13 2 1 10 0.53000000 1 3.57797710 3 @@ -527,7 +527,7 @@ In GTH-BLYP-q3 -0.57591849 1.06121328 1 0.15160282 # -Sb GTH-BLYP-q5 GTH-BLYP +Sb GTH-BLYP-q5 2 3 0.59000000 1 7.71520811 3 @@ -538,7 +538,7 @@ Sb GTH-BLYP-q5 GTH-BLYP -0.51892416 0.85920174 1 0.31255771 # -Te GTH-BLYP-q6 GTH-BLYP +Te GTH-BLYP-q6 2 4 0.57500000 1 8.54112001 3 @@ -549,7 +549,7 @@ Te GTH-BLYP-q6 GTH-BLYP -0.47553423 0.79625711 1 0.38178821 # -I GTH-BLYP-q7 GTH-BLYP +I GTH-BLYP-q7 2 5 0.56000000 1 13.73638610 3 @@ -560,7 +560,7 @@ I GTH-BLYP-q7 GTH-BLYP -0.55531485 0.77040507 1 0.30709615 # -Ba GTH-BLYP-q10 GTH-BLYP +Ba GTH-BLYP-q10 4 6 0.54000000 2 24.53545105 -2.47807384 4 @@ -582,7 +582,30 @@ Ba GTH-BLYP-q2 0.34563165 0.87881774 1 -0.85472852 # -W GTH-BLYP-q14 GTH-BLYP +Ce GTH-BLYP-q12 + 4 6 1 1 + 0.52864798 2 19.13548995 -0.59690386 + 4 + 0.52094620 2 -0.55473220 1.70057992 + -2.19543924 + 0.45984533 2 -0.92453341 1.99827739 + -2.36439369 + 0.67639660 1 0.10451755 + 0.30436847 1 -17.54504586 +# +Gd GTH-BLYP-q18 + 4 6 1 7 + 0.52166157 2 18.16996137 -0.54313383 + 4 + 0.45763555 2 -2.89847533 3.94756205 + -5.09628069 + 0.45903313 3 -3.22259659 2.93618073 -0.30453227 + -3.98113568 0.72065489 + -0.51217326 + 0.48380572 1 -0.84857548 + 0.27560057 1 -22.19038178 +# +W GTH-BLYP-q14 4 6 4 0.54000000 2 6.68380890 -0.31709158 3 @@ -594,7 +617,7 @@ W GTH-BLYP-q14 GTH-BLYP 0.37281208 2 -6.46250589 7.70934709 -8.74157793 # -Au GTH-BLYP-q11 GTH-BLYP +Au GTH-BLYP-q11 1 0 10 0.59000000 1 10.81589381 3 @@ -628,7 +651,7 @@ Bi GTH-BLYP-q15 0.39904006 2 -5.95513083 0.85300728 -0.96721934 # -Bi GTH-BLYP-q5 GTH-BLYP +Bi GTH-BLYP-q5 2 3 0.60500000 1 8.13212850 3 @@ -645,62 +668,62 @@ Bi GTH-BLYP-q5 GTH-BLYP # ################################################################################ # -H GTH-BP-q1 GTH-BP +H GTH-BP-q1 1 0.20000000 2 -4.18576872 0.72693955 0 # -He GTH-BP-q2 GTH-BP +He GTH-BP-q2 2 0.20000000 2 -9.13007508 1.70547521 0 # -Li GTH-BP-q3 GTH-BP +Li GTH-BP-q3 3 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 0 # -Be GTH-BP-q4 GTH-BP +Be GTH-BP-q4 4 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 0 # -B GTH-BP-q3 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +Ne GTH-BP-q8 2 6 0.19000000 2 -27.05603079 4.33563519 2 @@ -716,21 +739,21 @@ Na GTH-BP-q1 0.43753317 0.87531990 1 0.49722485 # -Na GTH-BP-q9 GTH-BP +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 GTH-BP +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 GTH-BP +Al GTH-BP-q3 2 1 0.45000000 1 -7.51792352 2 @@ -738,7 +761,7 @@ Al GTH-BP-q3 GTH-BP 2.47313545 0.56192765 1 1.85584177 # -Si GTH-BP-q4 GTH-BP +Si GTH-BP-q4 2 2 0.44000000 1 -6.31784112 2 @@ -746,7 +769,7 @@ Si GTH-BP-q4 GTH-BP 3.47802049 0.49841919 1 2.41937486 # -P GTH-BP-q5 GTH-BP +P GTH-BP-q5 2 3 0.43000000 1 -5.89229627 2 @@ -754,7 +777,7 @@ P GTH-BP-q5 GTH-BP 4.46430080 0.44912129 1 3.03004831 # -S GTH-BP-q6 GTH-BP +S GTH-BP-q6 2 4 0.42000000 1 -6.03304243 2 @@ -762,7 +785,7 @@ S GTH-BP-q6 GTH-BP 5.44421051 0.41024550 1 3.67822896 # -Cl GTH-BP-q7 GTH-BP +Cl GTH-BP-q7 2 5 0.41000000 1 -6.39460178 2 @@ -770,7 +793,7 @@ Cl GTH-BP-q7 GTH-BP 6.33634940 0.37914105 1 4.30633607 # -Ar GTH-BP-q8 GTH-BP +Ar GTH-BP-q8 2 6 0.40000000 1 -7.10000000 2 @@ -778,7 +801,7 @@ Ar GTH-BP-q8 GTH-BP 7.16930851 0.35391145 1 4.94347383 # -K GTH-BP-q9 GTH-BP +K GTH-BP-q9 3 6 0.40000000 2 -3.20803677 -1.13958016 2 @@ -787,7 +810,7 @@ K GTH-BP-q9 GTH-BP 0.31728644 2 7.27073764 -2.45836276 2.90877405 # -Ca GTH-BP-q10 GTH-BP +Ca GTH-BP-q10 4 6 0.39000000 2 -5.15066460 -1.27635919 3 @@ -797,7 +820,7 @@ Ca GTH-BP-q10 GTH-BP 2.78286199 0.69084590 1 0.05057463 # -Sc GTH-BP-q11 GTH-BP +Sc GTH-BP-q11 4 6 1 0.38500000 2 8.15113811 -0.54578786 3 @@ -807,7 +830,7 @@ Sc GTH-BP-q11 GTH-BP -9.43952457 0.25316272 1 -8.16168667 # -Ti GTH-BP-q12 GTH-BP +Ti GTH-BP-q12 4 6 2 0.38000000 2 8.75240544 -0.72051287 3 @@ -817,7 +840,7 @@ Ti GTH-BP-q12 GTH-BP -10.46792049 0.24327738 1 -9.40815808 # -V GTH-BP-q13 GTH-BP +V GTH-BP-q13 4 6 3 0.37500000 2 7.15179161 -0.34356487 3 @@ -827,7 +850,7 @@ V GTH-BP-q13 GTH-BP -10.40864444 0.24115908 1 -9.44742960 # -Cr GTH-BP-q14 GTH-BP +Cr GTH-BP-q14 3 6 5 0.37000000 2 5.65864275 -0.68098927 3 @@ -837,7 +860,7 @@ Cr GTH-BP-q14 GTH-BP -8.58148945 0.22035720 1 -11.18549799 # -Mn GTH-BP-q15 GTH-BP +Mn GTH-BP-q15 4 6 5 0.36500000 2 6.08697327 -0.45767880 3 @@ -847,7 +870,7 @@ Mn GTH-BP-q15 GTH-BP -9.35984202 0.22235797 1 -11.61828411 # -Fe GTH-BP-q16 GTH-BP +Fe GTH-BP-q16 4 6 6 0.36000000 2 6.76627078 -0.22960467 3 @@ -857,7 +880,7 @@ Fe GTH-BP-q16 GTH-BP -9.07069285 0.22286543 1 -12.38774903 # -Co GTH-BP-q17 GTH-BP +Co GTH-BP-q17 4 6 7 0.35500000 2 3.11870813 0.60978675 3 @@ -867,7 +890,7 @@ Co GTH-BP-q17 GTH-BP -10.87898254 0.22321373 1 -11.65940289 # -Ni GTH-BP-q18 GTH-BP +Ni GTH-BP-q18 4 6 8 0.35000000 2 1.98092026 0.67873534 3 @@ -877,7 +900,7 @@ Ni GTH-BP-q18 GTH-BP -14.58214136 0.21531615 1 -12.60737765 # -Cu GTH-BP-q11 GTH-BP +Cu GTH-BP-q11 1 0 10 0.53000000 0 3 @@ -888,7 +911,7 @@ Cu GTH-BP-q11 GTH-BP 0.89955911 0.26481830 1 -12.79028986 # -Zn GTH-BP-q12 GTH-BP +Zn GTH-BP-q12 2 0 10 0.51000000 0 3 @@ -899,7 +922,7 @@ Zn GTH-BP-q12 GTH-BP 0.66746275 0.25119891 1 -14.42369639 # -Ga GTH-BP-q13 GTH-BP +Ga GTH-BP-q13 2 1 10 0.49000000 0 3 @@ -910,7 +933,7 @@ Ga GTH-BP-q13 GTH-BP -0.32251709 0.23837295 1 -16.19719645 # -Ge GTH-BP-q4 GTH-BP +Ge GTH-BP-q4 2 2 0.54000000 0 3 @@ -921,7 +944,7 @@ Ge GTH-BP-q4 GTH-BP -0.79517793 0.80229340 1 0.20140599 # -As GTH-BP-q5 GTH-BP +As GTH-BP-q5 2 3 0.52000000 0 3 @@ -932,7 +955,7 @@ As GTH-BP-q5 GTH-BP -0.81939868 0.70085191 1 0.31310326 # -Se GTH-BP-q6 GTH-BP +Se GTH-BP-q6 2 4 0.51000000 0 3 @@ -943,7 +966,7 @@ Se GTH-BP-q6 GTH-BP -0.54847679 0.61779280 1 0.45787624 # -Br GTH-BP-q7 GTH-BP +Br GTH-BP-q7 2 5 0.50000000 0 3 @@ -954,7 +977,7 @@ Br GTH-BP-q7 GTH-BP -0.65463128 0.57270080 1 0.53453193 # -Kr GTH-BP-q8 GTH-BP +Kr GTH-BP-q8 2 6 0.50000000 0 3 @@ -965,7 +988,7 @@ Kr GTH-BP-q8 GTH-BP -0.85344324 0.54760510 1 0.52878835 # -Zr GTH-BP-q12 GTH-BP +Zr GTH-BP-q12 4 6 2 0.47000000 2 7.71710396 -1.87349588 3 @@ -976,7 +999,7 @@ Zr GTH-BP-q12 GTH-BP 0.57923104 2 0.03180631 0.27415481 -0.31086233 # -Ru GTH-BP-q16 GTH-BP +Ru GTH-BP-q16 3 6 7 0.43000000 2 14.95348689 -0.02426473 3 @@ -987,7 +1010,7 @@ Ru GTH-BP-q16 GTH-BP 0.47093469 2 0.51873585 -2.29176040 2.59861204 # -Te GTH-BP-q6 GTH-BP +Te GTH-BP-q6 2 4 0.57500000 1 8.45045608 3 @@ -1009,7 +1032,7 @@ Cs GTH-BP-q1 0.51014161 1.01147944 1 -0.69777439 # -Cs GTH-BP-q9 GTH-BP +Cs GTH-BP-q9 3 6 0.54000000 2 33.18925821 -2.80669630 4 @@ -1026,40 +1049,40 @@ Cs GTH-BP-q9 GTH-BP # ################################################################################ # -H GTH-HCTH120-q1 GTH-HCTH120 +H GTH-HCTH120-q1 1 0.20000000 2 -4.17956174 0.72571934 0 # -C GTH-HCTH120-q4 GTH-HCTH120 +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 GTH-HCTH120 +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 GTH-HCTH120 +O GTH-HCTH120-q6 2 4 0.24476117 2 -16.35853832 2.42680904 2 0.22092765 1 18.29885210 0.21259318 0 # -F GTH-HCTH120-q7 GTH-HCTH120 +F GTH-HCTH120-q7 2 5 0.21555878 2 -21.21402136 3.11524496 2 0.19472662 1 23.68789289 0.18667491 0 # -P GTH-HCTH120-q5 GTH-HCTH120 +P GTH-HCTH120-q5 2 3 0.43000000 1 -5.55967117 2 @@ -1067,7 +1090,7 @@ P GTH-HCTH120-q5 GTH-HCTH120 4.22023493 0.45131904 1 2.95015425 # -Ar GTH-HCTH120-q8 GTH-HCTH120 +Ar GTH-HCTH120-q8 2 6 0.40000000 1 -7.01660399 2 @@ -1081,26 +1104,26 @@ Ar GTH-HCTH120-q8 GTH-HCTH120 # ################################################################################ # -H GTH-HCTH407-q1 GTH-HCTH407 +H GTH-HCTH407-q1 1 0.20000000 2 -4.17855435 0.72595112 0 # -C GTH-HCTH407-q4 GTH-HCTH407 +C GTH-HCTH407-q4 2 2 0.33895449 2 -8.64070432 1.35762517 2 0.30236220 1 9.59681173 0.29159277 0 # -N GTH-HCTH407-q5 GTH-HCTH407 +N GTH-HCTH407-q5 2 3 0.28580927 2 -12.16723704 1.85814414 2 0.25533910 1 13.60665370 0.24645801 0 # -O GTH-HCTH407-q6 GTH-HCTH407 +O GTH-HCTH407-q6 2 4 0.24634413 2 -16.39807931 2.45634724 2 @@ -1113,12 +1136,12 @@ O GTH-HCTH407-q6 GTH-HCTH407 # ################################################################################ # -H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA +H GTH-PADE-q1 GTH-LDA-q1 1 0.20000000 2 -4.18023680 0.72507482 0 # -He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA +He GTH-PADE-q2 GTH-LDA-q2 2 0.20000000 2 -9.11202340 1.69836797 0 @@ -1130,7 +1153,7 @@ Li GTH-PADE-q1 GTH-LDA-q1 0.66637518 1 1.85881111 1.07930561 1 -0.00589504 # -Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA +Li GTH-PADE-q3 GTH-LDA-q3 3 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 0 @@ -1142,47 +1165,47 @@ Be GTH-PADE-q2 GTH-LDA-q2 0.52879656 1 3.06166591 0.65815348 1 0.09246196 # -Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +Ne GTH-PADE-q8 GTH-LDA-q8 2 6 0.19000000 2 -27.69285182 4.00590585 2 @@ -1198,14 +1221,14 @@ Na GTH-PADE-q1 GTH-LDA-q1 0.58200362 0.85711928 1 0.47113258 # -Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +Mg GTH-PADE-q10 GTH-LDA-q10 4 6 0.21094954 2 -19.41900751 2.87133099 2 @@ -1220,7 +1243,7 @@ Mg GTH-PADE-q2 GTH-LDA-q2 1.32994091 0.67756881 1 1.04988101 # -Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA +Al GTH-PADE-q3 GTH-LDA-q3 2 1 0.45000000 1 -8.49135116 2 @@ -1228,7 +1251,7 @@ Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA 2.67969975 0.53674439 1 2.19343827 # -Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Si GTH-PADE-q4 GTH-LDA-q4 2 2 0.44000000 1 -7.33610297 2 @@ -1236,7 +1259,7 @@ Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 3.25819622 0.48427842 1 2.72701346 # -P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +P GTH-PADE-q5 GTH-LDA-q5 2 3 0.43000000 1 -6.65421981 2 @@ -1244,7 +1267,7 @@ P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 3.85669332 0.44079585 1 3.28260592 # -S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +S GTH-PADE-q6 GTH-LDA-q6 2 4 0.42000000 1 -6.55449184 2 @@ -1252,7 +1275,7 @@ S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 4.47169830 0.40528502 1 3.86657900 # -Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +Cl GTH-PADE-q7 GTH-LDA-q7 2 5 0.41000000 1 -6.86475431 2 @@ -1260,7 +1283,7 @@ Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 5.06568240 0.37613709 1 4.46587640 # -Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Ar GTH-PADE-q8 GTH-LDA-q8 2 6 0.40000000 1 -7.10000000 2 @@ -1279,7 +1302,7 @@ K GTH-PADE-q1 GTH-LDA-q1 0.06819410 0.72060608 1 -1.52951361 # -K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +K GTH-PADE-q9 GTH-LDA-q9 3 6 0.40000000 2 -4.98934751 -0.75604821 2 @@ -1288,7 +1311,7 @@ K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 0.32235865 2 5.25670239 -0.39677748 0.93894690 # -Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Ca GTH-PADE-q10 GTH-LDA-q10 4 6 0.39000000 2 -4.92814602 -1.23285409 3 @@ -1309,7 +1332,7 @@ Ca GTH-PADE-q2 GTH-LDA-q2 0.12632878 0.52654998 1 -3.03232095 # -Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Sc GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.38500000 2 7.42503638 -0.48985155 3 @@ -1330,7 +1353,7 @@ Sc GTH-PADE-q3 GTH-LDA-q3 0.24673297 0.45465318 1 -3.85924078 # -Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Ti GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.38000000 2 7.54878947 -0.58837666 3 @@ -1351,7 +1374,7 @@ Ti GTH-PADE-q4 GTH-LDA-q4 0.26068669 0.40871178 1 -4.82645635 # -V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +V GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.37500000 2 4.94129058 -0.09644336 3 @@ -1372,7 +1395,7 @@ V GTH-PADE-q5 GTH-LDA-q5 0.28664887 0.37488959 1 -5.84163317 # -Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +Cr GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.37000000 2 5.11336166 -0.64681932 3 @@ -1393,7 +1416,7 @@ Cr GTH-PADE-q6 GTH-LDA-q6 0.27823604 0.35434060 1 -6.61587832 # -Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Mn GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.36500000 2 6.74868332 -0.57656900 3 @@ -1414,7 +1437,7 @@ Mn GTH-PADE-q7 GTH-LDA-q7 0.31676337 0.32776314 1 -7.99541784 # -Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Fe GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.36000000 2 5.39250667 -0.03006638 3 @@ -1435,7 +1458,7 @@ Fe GTH-PADE-q8 GTH-LDA-q8 0.32687369 0.30873177 1 -9.14535371 # -Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Co GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.35500000 2 3.41839094 0.48207820 3 @@ -1467,7 +1490,7 @@ Ni GTH-PADE-q10 GTH-LDA-q10 0.38634067 0.27811348 1 -11.60842823 # -Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Ni GTH-PADE-q18 GTH-LDA-q18 4 6 8 0.35000000 2 3.61031072 0.44963832 3 @@ -1488,7 +1511,7 @@ Cu GTH-PADE-q1 GTH-LDA-q1 -0.24900093 1.29160225 1 -0.06529209 # -Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Cu GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.53000000 0 3 @@ -1509,7 +1532,7 @@ Cu GTH-PADE-q19 GTH-LDA-q19 -18.98355830 0.21773897 1 -12.50830997 # -Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Zn GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.51000000 0 3 @@ -1541,7 +1564,7 @@ Zn GTH-PADE-q20 GTH-LDA-q20 -9.93423822 0.20656246 1 -14.03217427 # -Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Ga GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.49000000 0 3 @@ -1563,7 +1586,7 @@ Ga GTH-PADE-q3 GTH-LDA-q3 -0.51313234 0.98257967 1 0.07543656 # -Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Ge GTH-PADE-q4 GTH-LDA-q4 2 2 0.54000000 0 3 @@ -1574,7 +1597,7 @@ Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.62736987 0.78836851 1 0.19120485 # -As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +As GTH-PADE-q5 GTH-LDA-q5 2 3 0.52000000 0 3 @@ -1585,7 +1608,7 @@ As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.64672658 0.68528272 1 0.31237276 # -Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Se GTH-PADE-q6 GTH-LDA-q6 2 4 0.51000000 0 3 @@ -1596,7 +1619,7 @@ Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.59067050 0.61342013 1 0.43482888 # -Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +Br GTH-PADE-q7 GTH-LDA-q7 2 5 0.50000000 0 3 @@ -1607,7 +1630,7 @@ Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.63220188 0.55784727 1 0.55590294 # -Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Kr GTH-PADE-q8 GTH-LDA-q8 2 6 0.50000000 0 3 @@ -1629,7 +1652,7 @@ Rb GTH-PADE-q1 GTH-LDA-q1 0.33611273 0.66432256 1 -1.36293829 # -Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +Rb GTH-PADE-q9 GTH-LDA-q9 3 6 0.49000000 2 4.50415106 -0.74101810 3 @@ -1639,7 +1662,7 @@ Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 5.47524928 0.51489528 1 0.44937574 # -Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Sr GTH-PADE-q10 GTH-LDA-q10 4 6 0.48000000 2 5.57145509 -1.07996304 3 @@ -1660,7 +1683,7 @@ Sr GTH-PADE-q2 GTH-LDA-q2 0.01826685 0.74317548 1 -1.38699026 # -Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Y GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.47500000 2 6.89262113 -1.44841137 3 @@ -1683,7 +1706,7 @@ Y GTH-PADE-q3 GTH-LDA-q3 0.65385060 2 -1.25692979 0.03323415 -0.07536797 # -Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Zr GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.47000000 2 6.34261837 -1.73217100 3 @@ -1706,7 +1729,7 @@ Zr GTH-PADE-q4 GTH-LDA-q4 0.63066761 2 -1.17391057 -0.09356197 0.21217861 # -Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Nb GTH-PADE-q13 GTH-LDA-q13 3 6 4 0.46000000 2 13.50539360 0.75243372 3 @@ -1728,7 +1751,7 @@ Nb GTH-PADE-q5 GTH-LDA-q5 0.51607226 2 -2.69682993 0.74741000 -1.69496657 # -Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +Mo GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.43000000 2 16.23745228 1.49653613 3 @@ -1750,7 +1773,7 @@ Mo GTH-PADE-q6 GTH-LDA-q6 0.45338393 2 -2.80970771 3.00775463 -6.82094635 # -Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Tc GTH-PADE-q15 GTH-LDA-q15 3 6 6 0.43000001 2 14.91001129 1.04638147 3 @@ -1772,7 +1795,7 @@ Tc GTH-PADE-q7 GTH-LDA-q7 0.51988975 2 -5.98422427 -0.31829379 0.72182246 # -Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Ru GTH-PADE-q16 GTH-LDA-q16 3 6 7 0.43000000 2 13.58257130 0.59622675 3 @@ -1794,7 +1817,7 @@ Ru GTH-PADE-q8 GTH-LDA-q8 0.44035802 2 -4.88336495 1.35098513 -3.06374629 # -Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Rh GTH-PADE-q17 GTH-LDA-q17 3 6 8 0.42000000 2 15.22501231 0.41591145 3 @@ -1827,7 +1850,7 @@ Pd GTH-PADE-q10 GTH-LDA-q10 0.44283523 2 -4.37713124 -0.18223540 0.41327105 # -Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Pd GTH-PADE-q18 GTH-LDA-q18 2 6 10 0.41000000 2 15.72025922 0.14076508 3 @@ -1849,7 +1872,7 @@ Ag GTH-PADE-q1 GTH-LDA-q1 -0.27749548 1.01615913 1 -0.03884235 # -Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Ag GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.57000000 1 1.01705324 3 @@ -1872,7 +1895,7 @@ Ag GTH-PADE-q19 GTH-LDA-q19 0.44722234 2 1.87011922 -3.09368795 3.50791241 # -Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Cd GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.55000000 1 2.38271306 3 @@ -1895,7 +1918,7 @@ Cd GTH-PADE-q2 GTH-LDA-q2 -0.44811107 1.24094900 1 0.06541164 # -In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +In GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.53000000 1 2.39540385 3 @@ -1918,7 +1941,7 @@ In GTH-PADE-q3 GTH-LDA-q3 -0.38078878 1.08869090 1 0.12920778 # -Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Sn GTH-PADE-q4 GTH-LDA-q4 2 2 0.60500000 1 4.61091234 3 @@ -1929,7 +1952,7 @@ Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.44507028 0.94445897 1 0.22511508 # -Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +Sb GTH-PADE-q5 GTH-LDA-q5 2 3 0.59000000 1 6.68022783 3 @@ -1940,7 +1963,7 @@ Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.46673132 0.85655729 1 0.30010262 # -Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Te GTH-PADE-q6 GTH-LDA-q6 2 4 0.57500000 1 9.38708481 3 @@ -1951,7 +1974,7 @@ Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.48117240 0.80510072 1 0.31741073 # -I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +I GTH-PADE-q7 GTH-LDA-q7 2 5 0.56000000 1 14.66182521 3 @@ -1962,7 +1985,7 @@ I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.57778676 0.79432495 1 0.22434543 # -Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Xe GTH-PADE-q8 GTH-LDA-q8 2 6 0.56000000 1 12.73427972 3 @@ -1984,7 +2007,7 @@ Cs GTH-PADE-q1 GTH-LDA-q1 0.22727863 1.10752212 1 -0.54216260 # -Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +Cs GTH-PADE-q9 GTH-LDA-q9 3 6 0.54000000 2 35.23443810 -3.31807009 4 @@ -1995,7 +2018,7 @@ Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 0.76146205 1 0.18375440 0.33350703 1 -17.94825944 # -Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Ba GTH-PADE-q10 GTH-LDA-q10 4 6 0.54000000 2 24.47865325 -2.50084994 4 @@ -2183,7 +2206,7 @@ Lu GTH-PADE-q25 GTH-LDA-q25 0.43651827 1 -1.17324513 0.23262926 1 -31.85226177 # -Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Hf GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.56000000 2 5.13480056 0.52919062 3 @@ -2195,7 +2218,7 @@ Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 0.42638752 2 1.45936326 2.32948018 -5.28276448 # -Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Ta GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.55000000 2 4.54623627 0.77942234 3 @@ -2218,7 +2241,7 @@ Ta GTH-PADE-q5 GTH-LDA-q5 0.53436996 2 -2.20220040 0.73493457 -1.66667495 # -W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +W GTH-PADE-q14 GTH-LDA-q14 4 6 4 0.54000000 2 4.80025094 0.90154434 3 @@ -2241,7 +2264,7 @@ W GTH-PADE-q6 GTH-LDA-q6 0.53495887 2 -2.51706347 0.34797654 -0.78913661 # -Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Re GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.53000000 2 5.59266028 0.94395680 3 @@ -2264,7 +2287,7 @@ Re GTH-PADE-q7 GTH-LDA-q7 0.50095420 2 -3.68962967 0.83544051 -1.89460099 # -Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Os GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.52000000 2 5.61307299 0.92195476 3 @@ -2287,7 +2310,7 @@ Os GTH-PADE-q8 GTH-LDA-q8 0.48758605 2 -4.14203471 0.73468110 -1.66610013 # -Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Ir GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.51000000 2 4.90450946 1.31378645 3 @@ -2321,7 +2344,7 @@ Pt GTH-PADE-q10 GTH-LDA-q10 0.45124318 2 -4.55229454 0.92706936 -2.10239568 # -Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Pt GTH-PADE-q18 GTH-LDA-q18 3 6 9 0.50000000 2 5.44583159 1.15638204 3 @@ -2344,7 +2367,7 @@ Au GTH-PADE-q1 GTH-LDA-q1 -0.49753827 0.14757016 -0.20975780 # -Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Au GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.59000000 1 11.60442790 3 @@ -2367,7 +2390,7 @@ Au GTH-PADE-q19 GTH-LDA-q19 0.33386175 2 -8.82572349 9.56535285 -10.84609065 # -Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Hg GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.57000000 1 2.13457183 3 @@ -2389,7 +2412,7 @@ Hg GTH-PADE-q2 GTH-LDA-q2 -0.53181582 1.10000000 1 0.12063831 # -Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Tl GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.55000000 1 7.30188582 3 @@ -2411,7 +2434,7 @@ Tl GTH-PADE-q3 GTH-LDA-q3 -0.58672051 1.06351212 1 0.24761396 # -Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Pb GTH-PADE-q4 GTH-LDA-q4 2 2 0.61750000 1 0.75314257 3 @@ -2422,7 +2445,7 @@ Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.54096885 0.97193857 1 0.37496708 # -Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +Bi GTH-PADE-q5 GTH-LDA-q5 2 3 0.60500000 1 6.67943714 3 @@ -2433,7 +2456,7 @@ Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.40293219 0.93468255 1 0.37847579 # -Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Po GTH-PADE-q6 GTH-LDA-q6 2 4 0.59250000 1 10.41173070 3 @@ -2444,7 +2467,7 @@ Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.35359482 0.88046840 1 0.43323228 # -At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +At GTH-PADE-q7 GTH-LDA-q7 2 5 0.58000000 1 13.52041116 3 @@ -2455,7 +2478,7 @@ At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.31882073 0.83836499 1 0.46894787 # -Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Rn GTH-PADE-q8 GTH-LDA-q8 2 6 0.57000000 1 14.62918461 3 @@ -2472,62 +2495,62 @@ Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA # ################################################################################ # -H GTH-PBE-q1 GTH-PBE +H GTH-PBE-q1 1 0.20000000 2 -4.17890044 0.72446331 0 # -He GTH-PBE-q2 GTH-PBE +He GTH-PBE-q2 2 0.20000000 2 -9.12214383 1.70270770 0 # -Li GTH-PBE-q3 GTH-PBE +Li GTH-PBE-q3 3 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 0 # -Be GTH-PBE-q4 GTH-PBE +Be GTH-PBE-q4 4 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 0 # -B GTH-PBE-q3 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +Ne GTH-PBE-q8 2 6 0.19000000 2 -27.12015973 4.36044962 2 @@ -2535,14 +2558,14 @@ Ne GTH-PBE-q8 GTH-PBE -1.07624528 0.19547452 1 -0.23629360 # -Na GTH-PBE-q9 GTH-PBE +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 GTH-PBE +Mg GTH-PBE-q10 4 6 0.19275787 2 -20.57539077 3.04016732 2 @@ -2557,7 +2580,7 @@ Mg GTH-PBE-q2 0.92534825 0.70715728 1 0.83115848 # -Al GTH-PBE-q3 GTH-PBE +Al GTH-PBE-q3 2 1 0.45000000 1 -7.55476126 2 @@ -2565,7 +2588,7 @@ Al GTH-PBE-q3 GTH-PBE 2.43847659 0.56218949 1 1.86529857 # -Si GTH-PBE-q4 GTH-PBE +Si GTH-PBE-q4 2 2 0.44000000 1 -6.26928833 2 @@ -2573,7 +2596,7 @@ Si GTH-PBE-q4 GTH-PBE 3.49378060 0.49794218 1 2.43127673 # -P GTH-PBE-q5 GTH-PBE +P GTH-PBE-q5 2 3 0.43000000 1 -5.87594327 2 @@ -2581,7 +2604,7 @@ P GTH-PBE-q5 GTH-PBE 4.48021042 0.44829838 1 3.05606416 # -S GTH-PBE-q6 GTH-PBE +S GTH-PBE-q6 2 4 0.42000000 1 -5.98626038 2 @@ -2589,7 +2612,7 @@ S GTH-PBE-q6 GTH-PBE 5.47617957 0.40948048 1 3.70089057 # -Cl GTH-PBE-q7 GTH-PBE +Cl GTH-PBE-q7 2 5 0.41000000 1 -6.39208181 2 @@ -2597,7 +2620,7 @@ Cl GTH-PBE-q7 GTH-PBE 6.37044208 0.37847416 1 4.33877527 # -Ar GTH-PBE-q8 GTH-PBE +Ar GTH-PBE-q8 2 6 0.40000000 1 -7.10000000 2 @@ -2605,7 +2628,7 @@ Ar GTH-PBE-q8 GTH-PBE 7.21083447 0.35337019 1 4.97421551 # -K GTH-PBE-q9 GTH-PBE +K GTH-PBE-q9 3 6 0.40000000 2 -3.36355184 -1.08652975 2 @@ -2614,7 +2637,7 @@ K GTH-PBE-q9 GTH-PBE 0.31648432 2 7.33378021 -2.46094505 2.91182945 # -Ca GTH-PBE-q10 GTH-PBE +Ca GTH-PBE-q10 4 6 0.39000000 2 -4.16707222 -1.58379781 3 @@ -2624,7 +2647,7 @@ Ca GTH-PBE-q10 GTH-PBE 0.50730782 0.67961713 1 0.05806826 # -Sc GTH-PBE-q11 GTH-PBE +Sc GTH-PBE-q11 4 6 1 0.38500000 2 8.21490030 -0.55705910 3 @@ -2634,7 +2657,7 @@ Sc GTH-PBE-q11 GTH-PBE -9.45642421 0.25320575 1 -8.16594769 # -Ti GTH-PBE-q12 GTH-PBE +Ti GTH-PBE-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 @@ -2644,7 +2667,7 @@ Ti GTH-PBE-q12 GTH-PBE -10.49616087 0.24331694 1 -9.40665268 # -V GTH-PBE-q13 GTH-PBE +V GTH-PBE-q13 4 6 3 0.37500000 2 7.47470354 -0.37026363 3 @@ -2654,7 +2677,7 @@ V GTH-PBE-q13 GTH-PBE -11.07329118 0.24173879 1 -9.49989110 # -Cr GTH-PBE-q14 GTH-PBE +Cr GTH-PBE-q14 3 6 5 0.37000000 2 5.69965764 -0.69548599 3 @@ -2664,7 +2687,7 @@ Cr GTH-PBE-q14 GTH-PBE -8.67464650 0.22028633 1 -11.19711641 # -Mn GTH-PBE-q15 GTH-PBE +Mn GTH-PBE-q15 4 6 5 0.36500000 2 6.09304649 -0.44646948 3 @@ -2674,7 +2697,7 @@ Mn GTH-PBE-q15 GTH-PBE -9.44603874 0.22252279 1 -11.61205092 # -Fe GTH-PBE-q16 GTH-PBE +Fe GTH-PBE-q16 4 6 6 0.36000000 2 6.75678916 -0.22883251 3 @@ -2684,7 +2707,7 @@ Fe GTH-PBE-q16 GTH-PBE -9.10730654 0.22285578 1 -12.38579937 # -Co GTH-PBE-q17 GTH-PBE +Co GTH-PBE-q17 4 6 7 0.35500000 2 4.82819736 0.36814301 3 @@ -2694,7 +2717,7 @@ Co GTH-PBE-q17 GTH-PBE -6.72082376 0.22258414 1 -12.33315019 # -Ni GTH-PBE-q18 GTH-PBE +Ni GTH-PBE-q18 4 6 8 0.35000000 2 2.10216598 0.64848387 3 @@ -2704,7 +2727,7 @@ Ni GTH-PBE-q18 GTH-PBE -14.70686134 0.21534825 1 -12.62814550 # -Cu GTH-PBE-q11 GTH-PBE +Cu GTH-PBE-q11 1 0 10 0.53000000 0 3 @@ -2725,7 +2748,7 @@ Cu GTH-PBE-q19 -17.44964096 0.21556837 1 -12.45672374 # -Zn GTH-PBE-q12 GTH-PBE +Zn GTH-PBE-q12 2 0 10 0.51000000 0 3 @@ -2746,7 +2769,7 @@ Zn GTH-PBE-q20 -9.54990586 0.20855195 1 -14.19380873 # -Ga GTH-PBE-q13 GTH-PBE +Ga GTH-PBE-q13 2 1 10 0.49000000 0 3 @@ -2768,7 +2791,7 @@ Ga GTH-PBE-q3 -0.72580366 0.99942484 1 0.08951951 # -Ge GTH-PBE-q4 GTH-PBE +Ge GTH-PBE-q4 2 2 0.54000000 0 3 @@ -2779,7 +2802,7 @@ Ge GTH-PBE-q4 GTH-PBE -0.64707163 0.81391394 1 0.19717731 # -As GTH-PBE-q5 GTH-PBE +As GTH-PBE-q5 2 3 0.52000000 0 3 @@ -2790,7 +2813,7 @@ As GTH-PBE-q5 GTH-PBE -0.74448925 0.70368872 1 0.31479504 # -Se GTH-PBE-q6 GTH-PBE +Se GTH-PBE-q6 2 4 0.51000000 0 3 @@ -2801,7 +2824,7 @@ Se GTH-PBE-q6 GTH-PBE -0.43227055 0.62560034 1 0.43979948 # -Br GTH-PBE-q7 GTH-PBE +Br GTH-PBE-q7 2 5 0.50000000 0 3 @@ -2812,7 +2835,7 @@ Br GTH-PBE-q7 GTH-PBE -0.61852985 0.56771383 1 0.55926645 # -Kr GTH-PBE-q8 GTH-PBE +Kr GTH-PBE-q8 2 6 0.50000000 0 3 @@ -2823,7 +2846,7 @@ Kr GTH-PBE-q8 GTH-PBE -0.83429715 0.52469073 1 0.63559472 # -Rb GTH-PBE-q9 GTH-PBE +Rb GTH-PBE-q9 3 6 0.49000000 2 5.66908644 -0.81162703 3 @@ -2833,7 +2856,7 @@ Rb GTH-PBE-q9 GTH-PBE 14.43350807 0.54179651 1 0.34566626 # -Sr GTH-PBE-q10 GTH-PBE +Sr GTH-PBE-q10 4 6 0.48000000 2 6.81095035 -1.19610979 3 @@ -2843,7 +2866,7 @@ Sr GTH-PBE-q10 GTH-PBE 12.97488200 0.52108911 1 0.36053906 # -Y GTH-PBE-q11 GTH-PBE +Y GTH-PBE-q11 4 6 1 0.47500000 2 12.16776904 -2.32855103 3 @@ -2854,7 +2877,7 @@ Y GTH-PBE-q11 GTH-PBE 0.45045569 2 1.18749048 -1.31867331 1.49523499 # -Zr GTH-PBE-q12 GTH-PBE +Zr GTH-PBE-q12 4 6 2 0.47000000 2 7.79605677 -1.89321030 3 @@ -2865,7 +2888,7 @@ Zr GTH-PBE-q12 GTH-PBE 0.58124504 2 0.02781064 0.27686186 -0.31393184 # -Nb GTH-PBE-q13 GTH-PBE +Nb GTH-PBE-q13 3 6 4 0.46000000 2 26.27526252 -4.57803146 3 @@ -2876,7 +2899,7 @@ Nb GTH-PBE-q13 GTH-PBE 0.42212155 2 1.49409323 -3.43003953 3.88929925 # -Mo GTH-PBE-q14 GTH-PBE +Mo GTH-PBE-q14 3 6 5 0.43000000 2 28.60936832 -4.72180336 3 @@ -2887,7 +2910,7 @@ Mo GTH-PBE-q14 GTH-PBE 0.42050785 2 1.21681419 -2.68646267 3.04616234 # -Tc GTH-PBE-q15 GTH-PBE +Tc GTH-PBE-q15 3 6 6 0.43000000 2 27.30199947 -4.64715709 3 @@ -2898,7 +2921,7 @@ Tc GTH-PBE-q15 GTH-PBE 0.43186468 2 1.21878473 -2.67400954 3.03204182 # -Ru GTH-PBE-q16 GTH-PBE +Ru GTH-PBE-q16 3 6 7 0.43000000 2 26.83239104 -5.05049720 3 @@ -2920,7 +2943,7 @@ Ru GTH-PBE-q8 0.38059720 2 -15.53165455 13.58045054 -15.39878349 # -Rh GTH-PBE-q17 GTH-PBE +Rh GTH-PBE-q17 3 6 8 0.42000000 2 26.20679340 -4.93738335 3 @@ -2953,7 +2976,7 @@ Pd GTH-PBE-q10 0.43851839 2 -3.71978832 -0.80738825 0.91549223 # -Pd GTH-PBE-q18 GTH-PBE +Pd GTH-PBE-q18 2 6 10 0.41000000 2 26.78365917 -4.93130594 3 @@ -2964,7 +2987,7 @@ Pd GTH-PBE-q18 GTH-PBE 0.44027049 2 1.63916358 -3.09368795 3.50791241 # -Ag GTH-PBE-q11 GTH-PBE +Ag GTH-PBE-q11 1 0 10 0.57000000 1 0.03341912 3 @@ -2987,7 +3010,7 @@ Ag GTH-PBE-q19 0.45640092 2 1.75125916 -3.09368795 3.50791241 # -Cd GTH-PBE-q12 GTH-PBE +Cd GTH-PBE-q12 2 0 10 0.55000000 1 3.63395858 3 @@ -2999,7 +3022,7 @@ Cd GTH-PBE-q12 GTH-PBE 0.37787256 2 -6.13703223 1.53571055 -1.74133209 # -In GTH-PBE-q13 GTH-PBE +In GTH-PBE-q13 2 1 10 0.53000000 1 3.32478546 3 @@ -3022,7 +3045,7 @@ In GTH-PBE-q3 -0.50082970 1.14391192 1 0.11683948 # -Sn GTH-PBE-q4 GTH-PBE +Sn GTH-PBE-q4 2 2 0.60500000 1 6.26678230 3 @@ -3033,7 +3056,7 @@ Sn GTH-PBE-q4 GTH-PBE -0.47714107 0.99087302 1 0.19876639 # -Sb GTH-PBE-q5 GTH-PBE +Sb GTH-PBE-q5 2 3 0.59000000 1 7.92852084 3 @@ -3044,7 +3067,7 @@ Sb GTH-PBE-q5 GTH-PBE -0.36069773 0.88948576 1 0.27086864 # -Te GTH-PBE-q6 GTH-PBE +Te GTH-PBE-q6 2 4 0.57500000 1 8.71364868 3 @@ -3055,7 +3078,7 @@ Te GTH-PBE-q6 GTH-PBE -0.38334568 0.81338925 1 0.34485820 # -I GTH-PBE-q7 GTH-PBE +I GTH-PBE-q7 2 5 0.56000000 1 8.20710157 3 @@ -3066,7 +3089,7 @@ I GTH-PBE-q7 GTH-PBE -0.50295032 0.73972147 1 0.47919458 # -Xe GTH-PBE-q8 GTH-PBE +Xe GTH-PBE-q8 2 6 0.56000000 1 8.03636262 3 @@ -3077,7 +3100,7 @@ Xe GTH-PBE-q8 GTH-PBE -0.69955590 0.68554509 1 0.56018900 # -Cs GTH-PBE-q9 GTH-PBE +Cs GTH-PBE-q9 3 6 0.54000000 2 33.31331676 -2.92121670 4 @@ -3088,7 +3111,7 @@ Cs GTH-PBE-q9 GTH-PBE 0.76150193 1 0.19840723 0.59701503 1 -1.55056693 # -Ba GTH-PBE-q10 GTH-PBE +Ba GTH-PBE-q10 4 6 0.54000000 2 24.52678070 -2.46867001 4 @@ -3110,7 +3133,173 @@ La GTH-PBE-q11 0.62908399 1 0.38022718 0.29911708 1 -18.44354886 # -Hf GTH-PBE-q12 GTH-PBE +Ce GTH-PBE-q12 + 4 6 1 1 + 0.52806012 2 19.06539975 -0.57956787 + 4 + 0.52313782 2 -0.54247717 1.70144329 + -2.19655384 + 0.45838306 2 -0.94635095 2.02233687 + -2.39286125 + 0.68344091 1 0.09872593 + 0.30390874 1 -17.55120200 +# +Ce GTH-PBE-q30 + 6 12 11 1 + 0.20000000 2 148.23700910 3.91725495 + 4 + 0.24060899 2 2.21770923 4.21351645 + -5.43962635 + 0.16613857 3 -4.53697472 11.78843522 0.01475880 + -13.92369350 -0.03492570 + 0.02482188 + 0.17161109 1 -15.00199037 + 0.26526997 1 -4.75946878 +# +Pr GTH-PBE-q13 + 4 6 0 3 + 0.53188976 2 16.83551414 -0.43235649 + 4 + 0.52415103 2 -0.50975406 1.84037783 + -2.37591756 + 0.48546735 2 -0.98189616 1.60445908 + -1.89842158 + 0.71653344 1 0.05575046 + 0.29937329 1 -17.49550069 +# +Nd GTH-PBE-q14 + 4 6 0 4 + 0.52991298 2 17.80646346 -0.32095543 + 4 + 0.50114025 2 -1.36443892 2.46474917 + -3.18197749 + 0.50039105 2 -1.55942619 1.53939247 + -1.82143373 + 0.33431765 1 -1.70064367 + 0.29567529 1 -18.64327128 +# +Pm GTH-PBE-q15 + 4 6 0 5 + 0.52793919 2 17.84482075 -0.36133182 + 4 + 0.48944396 2 -1.72725500 2.81006693 + -3.62778081 + 0.49132954 2 -1.87193192 1.65260118 + -1.95538409 + 0.47893079 1 -0.44781450 + 0.29022183 1 -19.51693564 +# +Sm GTH-PBE-q16 + 4 6 0 6 + 0.52466086 2 16.51148828 -0.24504217 + 4 + 0.48687809 2 -1.59045606 2.90667135 + -3.75249657 + 0.49648709 2 -1.75047341 1.54491665 + -1.82797004 + 0.49241328 1 -0.41980527 + 0.28444353 1 -19.88144667 +# +Eu GTH-PBE-q17 + 4 6 0 7 + 0.52072219 2 17.93467530 -0.57606530 + 4 + 0.46955990 2 -2.07710390 3.25447577 + -4.20151015 + 0.46644592 2 -2.34175427 2.29907112 + -2.72029763 + 0.47357383 1 -0.59831876 + 0.27831058 1 -21.30605878 +# +Gd GTH-PBE-q18 + 4 6 1 7 + 0.52126799 2 18.10313196 -0.51440770 + 4 + 0.45805877 2 -2.87481761 3.91661136 + -5.05632353 + 0.46124964 2 -3.05406750 2.55197375 + -3.01953606 + 0.48332992 1 -0.84348188 + 0.27559144 1 -22.18390606 +# +Tb GTH-PBE-q19 + 4 6 0 9 + 0.51588228 2 17.15783725 -0.66955170 + 4 + 0.45376626 2 -2.42821095 3.74357813 + -4.83293859 + 0.45360450 2 -2.68351507 2.30311187 + -2.72507871 + 0.47258283 1 -0.72646091 + 0.26876196 1 -22.75147607 +# +Dy GTH-PBE-q20 + 4 6 0 10 + 0.51029687 2 17.67093508 -0.86787770 + 4 + 0.44212348 2 -2.71573384 4.01788426 + -5.18706627 + 0.45017230 2 -2.77347535 2.20115245 + -2.60443870 + 0.47116514 1 -0.75227561 + 0.26180741 1 -24.24856414 +# +Ho GTH-PBE-q21 + 4 6 0 11 + 0.51034519 2 17.00694728 -1.14166376 + 4 + 0.43408065 2 -2.64595349 4.10374692 + -5.29791449 + 0.43159817 2 -3.06100899 2.73161511 + -3.23209058 + 0.45020006 1 -0.82014316 + 0.25514026 1 -25.40966658 +# +Er GTH-PBE-q22 + 4 6 0 12 + 0.50173422 2 17.22416099 -1.23324605 + 4 + 0.42576787 2 -2.61580658 4.19913757 + -5.42106329 + 0.41793960 2 -3.15341814 3.17618553 + -3.75811340 + 0.43046826 1 -0.89805056 + 0.24914231 1 -26.58720599 +# +Tm GTH-PBE-q23 + 4 6 0 13 + 0.50234443 2 17.68675860 -1.59907075 + 4 + 0.41312714 2 -3.20033933 4.64501695 + -5.99669110 + 0.41759033 2 -3.17289513 2.80513657 + -3.31908235 + 0.39281519 1 -1.44965467 + 0.24385920 1 -28.31696046 +# +Yb GTH-PBE-q24 + 4 6 0 14 + 0.49808783 2 17.08328394 -1.56295270 + 4 + 0.40553079 2 -3.55061134 5.03314458 + -6.49776171 + 0.42489671 2 -3.13538311 2.14082491 + -2.53305819 + 0.44507157 1 -0.91407703 + 0.23857822 1 -29.66528314 +# +Lu GTH-PBE-q25 + 4 6 1 14 + 0.49611621 2 18.63208417 -1.51663710 + 4 + 0.39319895 2 -5.65573977 6.47885270 + -8.36416287 + 0.41028936 2 -4.66078088 2.84645630 + -3.36797252 + 0.43890201 1 -1.52277808 + 0.23494399 1 -32.20596727 +# +Hf GTH-PBE-q12 4 6 2 0.56000000 2 15.52236567 -2.43356678 3 @@ -3122,7 +3311,7 @@ Hf GTH-PBE-q12 GTH-PBE 0.41579070 2 -2.74891464 0.48133335 -0.54578072 # -Ta GTH-PBE-q13 GTH-PBE +Ta GTH-PBE-q13 4 6 3 0.55000000 2 13.38520167 -2.25392008 3 @@ -3145,7 +3334,7 @@ Ta GTH-PBE-q5 0.50114181 2 -12.42334477 9.01473381 -10.22174735 # -W GTH-PBE-q14 GTH-PBE +W GTH-PBE-q14 4 6 4 0.54000000 2 13.41481123 -2.21345603 3 @@ -3168,7 +3357,7 @@ W GTH-PBE-q6 0.49929065 2 -10.59832562 6.44789319 -7.31122365 # -Re GTH-PBE-q15 GTH-PBE +Re GTH-PBE-q15 4 6 5 0.53000000 2 13.46263143 -2.23492240 3 @@ -3191,7 +3380,7 @@ Re GTH-PBE-q7 0.47606454 2 -12.39371002 8.00629664 -9.07828707 # -Os GTH-PBE-q16 GTH-PBE +Os GTH-PBE-q16 4 6 6 0.52000000 2 13.46303008 -2.24116983 3 @@ -3214,7 +3403,7 @@ Os GTH-PBE-q8 0.47117333 2 -10.99598697 5.97918090 -6.77975387 # -Ir GTH-PBE-q17 GTH-PBE +Ir GTH-PBE-q17 4 6 7 0.51000000 2 13.41080576 -2.34194822 3 @@ -3248,7 +3437,7 @@ Pt GTH-PBE-q10 0.45739243 2 -7.26401101 2.55866480 -2.90125318 # -Pt GTH-PBE-q18 GTH-PBE +Pt GTH-PBE-q18 3 6 9 0.50000000 2 8.81432324 -0.29250943 3 @@ -3261,7 +3450,7 @@ Pt GTH-PBE-q18 GTH-PBE 0.34053206 2 -8.58990455 9.41012200 -10.67007542 # -Au GTH-PBE-q11 GTH-PBE +Au GTH-PBE-q11 1 0 10 0.59000000 1 10.51717881 3 @@ -3285,7 +3474,7 @@ Au GTH-PBE-q19 0.34037313 2 -8.80458432 9.49191532 -10.76282032 # -Hg GTH-PBE-q12 GTH-PBE +Hg GTH-PBE-q12 2 0 10 0.57000000 1 8.46784734 3 @@ -3296,7 +3485,7 @@ Hg GTH-PBE-q12 GTH-PBE 0.40798543 2 -8.61398015 5.00756120 -5.67804069 # -Tl GTH-PBE-q13 GTH-PBE +Tl GTH-PBE-q13 2 1 10 0.55000000 1 12.29058515 3 @@ -3329,7 +3518,7 @@ Pb GTH-PBE-q14 0.40422413 2 -6.81491262 1.83782673 -2.08389964 # -Pb GTH-PBE-q4 GTH-PBE +Pb GTH-PBE-q4 2 2 0.61750000 1 4.67238428 3 @@ -3351,7 +3540,7 @@ Bi GTH-PBE-q15 0.39730251 2 -6.03753705 0.92523553 -1.04911848 # -Bi GTH-PBE-q5 GTH-PBE +Bi GTH-PBE-q5 2 3 0.60500000 1 7.94575692 3 @@ -3362,7 +3551,7 @@ Bi GTH-PBE-q5 GTH-PBE -0.44942585 0.96565479 1 0.34729822 # -Po GTH-PBE-q6 GTH-PBE +Po GTH-PBE-q6 2 4 0.59250000 1 8.13432566 3 @@ -3373,7 +3562,7 @@ Po GTH-PBE-q6 GTH-PBE -0.44406387 0.89014943 1 0.46253238 # -At GTH-PBE-q7 GTH-PBE +At GTH-PBE-q7 2 5 0.58000000 1 14.21716853 3 @@ -3384,7 +3573,7 @@ At GTH-PBE-q7 GTH-PBE -0.38599845 0.85406059 1 0.45259467 # -Rn GTH-PBE-q8 GTH-PBE +Rn GTH-PBE-q8 2 6 0.57000000 1 16.20061781 3 @@ -3401,7 +3590,7 @@ Rn GTH-PBE-q8 GTH-PBE # ################################################################################ # -B GTH-PBESol-q3 GTH-PBESol +B GTH-PBESol-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 @@ -3414,12 +3603,12 @@ B GTH-PBESol-q3 GTH-PBESol # ################################################################################ # -H GTH-OLYP-q1 GTH-OLYP +H GTH-OLYP-q1 1 0.20000000 2 -4.16025705 0.71696182 0 # -O GTH-OLYP-q6 GTH-OLYP +O GTH-OLYP-q6 2 4 0.24340006 2 -16.34721549 2.41772603 2 diff --git a/data/POTENTIAL b/data/POTENTIAL index 15c9174f82..e236ab5e83 100644 --- a/data/POTENTIAL +++ b/data/POTENTIAL @@ -11,8 +11,8 @@ # - 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 (20.08.13,MK) -# - Clean-up (07.10.14,MK) +# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK) +# - Last update (11.08.16,MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -54,62 +54,62 @@ # ################################################################################ # -H GTH-BLYP-q1 GTH-BLYP +H GTH-BLYP-q1 1 0.20000000 2 -4.19596147 0.73049821 0 # -He GTH-BLYP-q2 GTH-BLYP +He GTH-BLYP-q2 2 0.20000000 2 -9.14737128 1.71197792 0 # -Li GTH-BLYP-q3 GTH-BLYP +Li GTH-BLYP-q3 3 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 0 # -Be GTH-BLYP-q4 GTH-BLYP +Be GTH-BLYP-q4 4 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 0 # -B GTH-BLYP-q3 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +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 GTH-BLYP +Ne GTH-BLYP-q8 2 6 0.19000000 2 -28.61959769 4.15549516 2 @@ -117,14 +117,14 @@ Ne GTH-BLYP-q8 GTH-BLYP -1.07624528 0.15276372 1 0.33116999 # -Na GTH-BLYP-q9 GTH-BLYP +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 GTH-BLYP +Mg GTH-BLYP-q10 4 6 0.20098403 2 -19.33029317 2.86005812 2 @@ -139,7 +139,7 @@ Mg GTH-BLYP-q2 0.98633664 0.70217751 1 0.94952736 # -Al GTH-BLYP-q3 GTH-BLYP +Al GTH-BLYP-q3 2 1 0.45000000 1 -7.66683204 2 @@ -147,7 +147,7 @@ Al GTH-BLYP-q3 GTH-BLYP 2.04476682 0.56545785 1 1.81826715 # -Si GTH-BLYP-q4 GTH-BLYP +Si GTH-BLYP-q4 2 2 0.44000000 1 -6.25958674 2 @@ -155,7 +155,7 @@ Si GTH-BLYP-q4 GTH-BLYP 3.01160535 0.50279207 1 2.33241791 # -P GTH-BLYP-q5 GTH-BLYP +P GTH-BLYP-q5 2 3 0.43000000 1 -5.92953335 2 @@ -163,7 +163,7 @@ P GTH-BLYP-q5 GTH-BLYP 4.04299126 0.45245811 1 2.95358263 # -S GTH-BLYP-q6 GTH-BLYP +S GTH-BLYP-q6 2 4 0.42000000 1 -5.98880045 2 @@ -171,7 +171,7 @@ S GTH-BLYP-q6 GTH-BLYP 5.05153810 0.41287571 1 3.58772114 # -Cl GTH-BLYP-q7 GTH-BLYP +Cl GTH-BLYP-q7 2 5 0.41000000 1 -6.35705212 2 @@ -179,7 +179,7 @@ Cl GTH-BLYP-q7 GTH-BLYP 5.99065720 0.38113517 1 4.22292428 # -Ar GTH-BLYP-q8 GTH-BLYP +Ar GTH-BLYP-q8 2 6 0.40000000 1 -7.10000000 2 @@ -187,7 +187,7 @@ Ar GTH-BLYP-q8 GTH-BLYP 6.87933576 0.35544413 1 4.87719604 # -K GTH-BLYP-q9 GTH-BLYP +K GTH-BLYP-q9 3 6 0.40000000 2 -2.88013377 -1.21143500 2 @@ -196,7 +196,7 @@ K GTH-BLYP-q9 GTH-BLYP 0.32105825 2 6.90321066 -2.19925814 2.60219733 # -Ca GTH-BLYP-q10 GTH-BLYP +Ca GTH-BLYP-q10 4 6 0.39000000 2 -4.03561119 -1.61257448 3 @@ -206,7 +206,7 @@ Ca GTH-BLYP-q10 GTH-BLYP 2.46745122 0.69141876 1 0.05522276 # -Sc GTH-BLYP-q11 GTH-BLYP +Sc GTH-BLYP-q11 4 6 1 0.37687548 2 9.84009747 -1.16586015 3 @@ -216,7 +216,7 @@ Sc GTH-BLYP-q11 GTH-BLYP -7.64861350 0.23338021 1 -10.13403863 # -Ti GTH-BLYP-q12 GTH-BLYP +Ti GTH-BLYP-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 @@ -226,7 +226,7 @@ Ti GTH-BLYP-q12 GTH-BLYP -10.49616087 0.24331694 1 -9.40665268 # -V GTH-BLYP-q13 GTH-BLYP +V GTH-BLYP-q13 4 6 3 0.37500000 2 7.09567441 -0.32225919 3 @@ -236,7 +236,7 @@ V GTH-BLYP-q13 GTH-BLYP -10.36994343 0.24115328 1 -9.44436162 # -Cr GTH-BLYP-q14 GTH-BLYP +Cr GTH-BLYP-q14 3 6 5 0.37000000 2 5.81498098 -0.67571792 3 @@ -246,7 +246,7 @@ Cr GTH-BLYP-q14 GTH-BLYP -8.96037883 0.22092939 1 -11.18989241 # -Mn GTH-BLYP-q15 GTH-BLYP +Mn GTH-BLYP-q15 4 6 5 0.36500000 2 6.17870291 -0.44450988 3 @@ -256,7 +256,7 @@ Mn GTH-BLYP-q15 GTH-BLYP -9.28340782 0.22244655 1 -11.66961579 # -Fe GTH-BLYP-q16 GTH-BLYP +Fe GTH-BLYP-q16 4 6 6 0.36000000 2 7.01102510 -0.22274667 3 @@ -266,7 +266,7 @@ Fe GTH-BLYP-q16 GTH-BLYP -10.27524761 0.22353398 1 -12.41150401 # -Co GTH-BLYP-q17 GTH-BLYP +Co GTH-BLYP-q17 4 6 7 0.35500000 2 3.43297847 0.61491331 3 @@ -276,7 +276,7 @@ Co GTH-BLYP-q17 GTH-BLYP -10.92419570 0.22362456 1 -11.75878279 # -Ni GTH-BLYP-q18 GTH-BLYP +Ni GTH-BLYP-q18 4 6 8 0.35000000 2 4.07602942 0.23312841 3 @@ -286,7 +286,7 @@ Ni GTH-BLYP-q18 GTH-BLYP -8.59815964 0.21247761 1 -13.67293293 # -Cu GTH-BLYP-q11 GTH-BLYP +Cu GTH-BLYP-q11 1 0 10 0.53000000 0 3 @@ -307,7 +307,7 @@ Cu GTH-BLYP-q19 -17.59208548 0.21548515 1 -12.45211713 # -Zn GTH-BLYP-q12 GTH-BLYP +Zn GTH-BLYP-q12 2 0 10 0.51000000 0 3 @@ -328,7 +328,7 @@ Zn GTH-BLYP-q20 -11.29234178 0.20860634 1 -14.24182139 # -Ga GTH-BLYP-q13 GTH-BLYP +Ga GTH-BLYP-q13 2 1 10 0.49000000 0 3 @@ -350,7 +350,7 @@ Ga GTH-BLYP-q3 -0.85240496 0.94154174 1 0.10030959 # -Ge GTH-BLYP-q4 GTH-BLYP +Ge GTH-BLYP-q4 2 2 0.54000000 0 3 @@ -361,7 +361,7 @@ Ge GTH-BLYP-q4 GTH-BLYP -0.84372063 0.78547258 1 0.21870790 # -As GTH-BLYP-q5 GTH-BLYP +As GTH-BLYP-q5 2 3 0.52000000 0 3 @@ -372,7 +372,7 @@ As GTH-BLYP-q5 GTH-BLYP -0.80843328 0.68498074 1 0.34818137 # -Se GTH-BLYP-q6 GTH-BLYP +Se GTH-BLYP-q6 2 4 0.51000000 0 3 @@ -383,7 +383,7 @@ Se GTH-BLYP-q6 GTH-BLYP -0.47555647 0.60911821 1 0.49494679 # -Br GTH-BLYP-q7 GTH-BLYP +Br GTH-BLYP-q7 2 5 0.50000000 0 3 @@ -394,7 +394,7 @@ Br GTH-BLYP-q7 GTH-BLYP -0.58731075 0.53315603 1 0.74724056 # -Kr GTH-BLYP-q8 GTH-BLYP +Kr GTH-BLYP-q8 2 6 0.50000000 0 3 @@ -405,7 +405,7 @@ Kr GTH-BLYP-q8 GTH-BLYP -0.76338386 0.51315369 1 0.70954468 # -Sr GTH-BLYP-q10 GTH-BLYP +Sr GTH-BLYP-q10 4 6 0.48000000 2 6.75494554 -1.12140847 3 @@ -415,7 +415,7 @@ Sr GTH-BLYP-q10 GTH-BLYP 13.18143819 0.53145306 1 0.32212393 # -Y GTH-BLYP-q11 GTH-BLYP +Y GTH-BLYP-q11 4 6 1 0.47500000 2 12.12173196 -2.23590662 3 @@ -426,7 +426,7 @@ Y GTH-BLYP-q11 GTH-BLYP 0.45213814 2 1.12663777 -1.27929123 1.45057990 # -Zr GTH-BLYP-q12 GTH-BLYP +Zr GTH-BLYP-q12 4 6 2 0.47000000 2 7.68287419 -1.83482397 3 @@ -437,7 +437,7 @@ Zr GTH-BLYP-q12 GTH-BLYP 0.57680903 2 0.04082300 0.26426022 -0.29964293 # -Mo GTH-BLYP-q14 GTH-BLYP +Mo GTH-BLYP-q14 3 6 5 0.43000000 2 28.10289595 -4.36588317 3 @@ -448,7 +448,7 @@ Mo GTH-BLYP-q14 GTH-BLYP 0.42539061 2 1.13742343 -2.64549690 2.99971152 # -Ru GTH-BLYP-q16 GTH-BLYP +Ru GTH-BLYP-q16 3 6 7 0.43000000 2 26.85974124 -5.05749455 3 @@ -459,7 +459,7 @@ Ru GTH-BLYP-q16 GTH-BLYP 0.43752832 2 1.52972881 -2.96335285 3.36012630 # -Rh GTH-BLYP-q17 GTH-BLYP +Rh GTH-BLYP-q17 3 6 8 0.42000000 2 27.21859006 -5.26666561 3 @@ -470,7 +470,7 @@ Rh GTH-BLYP-q17 GTH-BLYP 0.43219447 2 1.68856873 -3.13689837 3.55690842 # -Pd GTH-BLYP-q18 GTH-BLYP +Pd GTH-BLYP-q18 2 6 10 0.41000000 2 26.65379780 -4.86862194 3 @@ -481,7 +481,7 @@ Pd GTH-BLYP-q18 GTH-BLYP 0.44038158 2 1.64374463 -3.09751466 3.51225149 # -Ag GTH-BLYP-q11 GTH-BLYP +Ag GTH-BLYP-q11 1 0 10 0.57000000 1 0.27329871 3 @@ -504,7 +504,7 @@ Ag GTH-BLYP-q19 0.45569543 2 1.75618266 -3.09368795 3.50791241 # -In GTH-BLYP-q13 GTH-BLYP +In GTH-BLYP-q13 2 1 10 0.53000000 1 3.57797710 3 @@ -527,7 +527,7 @@ In GTH-BLYP-q3 -0.57591849 1.06121328 1 0.15160282 # -Sb GTH-BLYP-q5 GTH-BLYP +Sb GTH-BLYP-q5 2 3 0.59000000 1 7.71520811 3 @@ -538,7 +538,7 @@ Sb GTH-BLYP-q5 GTH-BLYP -0.51892416 0.85920174 1 0.31255771 # -Te GTH-BLYP-q6 GTH-BLYP +Te GTH-BLYP-q6 2 4 0.57500000 1 8.54112001 3 @@ -549,7 +549,7 @@ Te GTH-BLYP-q6 GTH-BLYP -0.47553423 0.79625711 1 0.38178821 # -I GTH-BLYP-q7 GTH-BLYP +I GTH-BLYP-q7 2 5 0.56000000 1 13.73638610 3 @@ -560,7 +560,7 @@ I GTH-BLYP-q7 GTH-BLYP -0.55531485 0.77040507 1 0.30709615 # -Ba GTH-BLYP-q10 GTH-BLYP +Ba GTH-BLYP-q10 4 6 0.54000000 2 24.53545105 -2.47807384 4 @@ -582,7 +582,30 @@ Ba GTH-BLYP-q2 0.34563165 0.87881774 1 -0.85472852 # -W GTH-BLYP-q14 GTH-BLYP +Ce GTH-BLYP-q12 + 4 6 1 1 + 0.52864798 2 19.13548995 -0.59690386 + 4 + 0.52094620 2 -0.55473220 1.70057992 + -2.19543924 + 0.45984533 2 -0.92453341 1.99827739 + -2.36439369 + 0.67639660 1 0.10451755 + 0.30436847 1 -17.54504586 +# +Gd GTH-BLYP-q18 + 4 6 1 7 + 0.52166157 2 18.16996137 -0.54313383 + 4 + 0.45763555 2 -2.89847533 3.94756205 + -5.09628069 + 0.45903313 3 -3.22259659 2.93618073 -0.30453227 + -3.98113568 0.72065489 + -0.51217326 + 0.48380572 1 -0.84857548 + 0.27560057 1 -22.19038178 +# +W GTH-BLYP-q14 4 6 4 0.54000000 2 6.68380890 -0.31709158 3 @@ -594,7 +617,7 @@ W GTH-BLYP-q14 GTH-BLYP 0.37281208 2 -6.46250589 7.70934709 -8.74157793 # -Au GTH-BLYP-q11 GTH-BLYP +Au GTH-BLYP-q11 1 0 10 0.59000000 1 10.81589381 3 @@ -628,7 +651,7 @@ Bi GTH-BLYP-q15 0.39904006 2 -5.95513083 0.85300728 -0.96721934 # -Bi GTH-BLYP-q5 GTH-BLYP +Bi GTH-BLYP-q5 2 3 0.60500000 1 8.13212850 3 @@ -645,62 +668,62 @@ Bi GTH-BLYP-q5 GTH-BLYP # ################################################################################ # -H GTH-BP-q1 GTH-BP +H GTH-BP-q1 1 0.20000000 2 -4.18576872 0.72693955 0 # -He GTH-BP-q2 GTH-BP +He GTH-BP-q2 2 0.20000000 2 -9.13007508 1.70547521 0 # -Li GTH-BP-q3 GTH-BP +Li GTH-BP-q3 3 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 0 # -Be GTH-BP-q4 GTH-BP +Be GTH-BP-q4 4 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 0 # -B GTH-BP-q3 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +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 GTH-BP +Ne GTH-BP-q8 2 6 0.19000000 2 -27.05603079 4.33563519 2 @@ -716,21 +739,21 @@ Na GTH-BP-q1 0.43753317 0.87531990 1 0.49722485 # -Na GTH-BP-q9 GTH-BP +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 GTH-BP +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 GTH-BP +Al GTH-BP-q3 2 1 0.45000000 1 -7.51792352 2 @@ -738,7 +761,7 @@ Al GTH-BP-q3 GTH-BP 2.47313545 0.56192765 1 1.85584177 # -Si GTH-BP-q4 GTH-BP +Si GTH-BP-q4 2 2 0.44000000 1 -6.31784112 2 @@ -746,7 +769,7 @@ Si GTH-BP-q4 GTH-BP 3.47802049 0.49841919 1 2.41937486 # -P GTH-BP-q5 GTH-BP +P GTH-BP-q5 2 3 0.43000000 1 -5.89229627 2 @@ -754,7 +777,7 @@ P GTH-BP-q5 GTH-BP 4.46430080 0.44912129 1 3.03004831 # -S GTH-BP-q6 GTH-BP +S GTH-BP-q6 2 4 0.42000000 1 -6.03304243 2 @@ -762,7 +785,7 @@ S GTH-BP-q6 GTH-BP 5.44421051 0.41024550 1 3.67822896 # -Cl GTH-BP-q7 GTH-BP +Cl GTH-BP-q7 2 5 0.41000000 1 -6.39460178 2 @@ -770,7 +793,7 @@ Cl GTH-BP-q7 GTH-BP 6.33634940 0.37914105 1 4.30633607 # -Ar GTH-BP-q8 GTH-BP +Ar GTH-BP-q8 2 6 0.40000000 1 -7.10000000 2 @@ -778,7 +801,7 @@ Ar GTH-BP-q8 GTH-BP 7.16930851 0.35391145 1 4.94347383 # -K GTH-BP-q9 GTH-BP +K GTH-BP-q9 3 6 0.40000000 2 -3.20803677 -1.13958016 2 @@ -787,7 +810,7 @@ K GTH-BP-q9 GTH-BP 0.31728644 2 7.27073764 -2.45836276 2.90877405 # -Ca GTH-BP-q10 GTH-BP +Ca GTH-BP-q10 4 6 0.39000000 2 -5.15066460 -1.27635919 3 @@ -797,7 +820,7 @@ Ca GTH-BP-q10 GTH-BP 2.78286199 0.69084590 1 0.05057463 # -Sc GTH-BP-q11 GTH-BP +Sc GTH-BP-q11 4 6 1 0.38500000 2 8.15113811 -0.54578786 3 @@ -807,7 +830,7 @@ Sc GTH-BP-q11 GTH-BP -9.43952457 0.25316272 1 -8.16168667 # -Ti GTH-BP-q12 GTH-BP +Ti GTH-BP-q12 4 6 2 0.38000000 2 8.75240544 -0.72051287 3 @@ -817,7 +840,7 @@ Ti GTH-BP-q12 GTH-BP -10.46792049 0.24327738 1 -9.40815808 # -V GTH-BP-q13 GTH-BP +V GTH-BP-q13 4 6 3 0.37500000 2 7.15179161 -0.34356487 3 @@ -827,7 +850,7 @@ V GTH-BP-q13 GTH-BP -10.40864444 0.24115908 1 -9.44742960 # -Cr GTH-BP-q14 GTH-BP +Cr GTH-BP-q14 3 6 5 0.37000000 2 5.65864275 -0.68098927 3 @@ -837,7 +860,7 @@ Cr GTH-BP-q14 GTH-BP -8.58148945 0.22035720 1 -11.18549799 # -Mn GTH-BP-q15 GTH-BP +Mn GTH-BP-q15 4 6 5 0.36500000 2 6.08697327 -0.45767880 3 @@ -847,7 +870,7 @@ Mn GTH-BP-q15 GTH-BP -9.35984202 0.22235797 1 -11.61828411 # -Fe GTH-BP-q16 GTH-BP +Fe GTH-BP-q16 4 6 6 0.36000000 2 6.76627078 -0.22960467 3 @@ -857,7 +880,7 @@ Fe GTH-BP-q16 GTH-BP -9.07069285 0.22286543 1 -12.38774903 # -Co GTH-BP-q17 GTH-BP +Co GTH-BP-q17 4 6 7 0.35500000 2 3.11870813 0.60978675 3 @@ -867,7 +890,7 @@ Co GTH-BP-q17 GTH-BP -10.87898254 0.22321373 1 -11.65940289 # -Ni GTH-BP-q18 GTH-BP +Ni GTH-BP-q18 4 6 8 0.35000000 2 1.98092026 0.67873534 3 @@ -877,7 +900,7 @@ Ni GTH-BP-q18 GTH-BP -14.58214136 0.21531615 1 -12.60737765 # -Cu GTH-BP-q11 GTH-BP +Cu GTH-BP-q11 1 0 10 0.53000000 0 3 @@ -888,7 +911,7 @@ Cu GTH-BP-q11 GTH-BP 0.89955911 0.26481830 1 -12.79028986 # -Zn GTH-BP-q12 GTH-BP +Zn GTH-BP-q12 2 0 10 0.51000000 0 3 @@ -899,7 +922,7 @@ Zn GTH-BP-q12 GTH-BP 0.66746275 0.25119891 1 -14.42369639 # -Ga GTH-BP-q13 GTH-BP +Ga GTH-BP-q13 2 1 10 0.49000000 0 3 @@ -910,7 +933,7 @@ Ga GTH-BP-q13 GTH-BP -0.32251709 0.23837295 1 -16.19719645 # -Ge GTH-BP-q4 GTH-BP +Ge GTH-BP-q4 2 2 0.54000000 0 3 @@ -921,7 +944,7 @@ Ge GTH-BP-q4 GTH-BP -0.79517793 0.80229340 1 0.20140599 # -As GTH-BP-q5 GTH-BP +As GTH-BP-q5 2 3 0.52000000 0 3 @@ -932,7 +955,7 @@ As GTH-BP-q5 GTH-BP -0.81939868 0.70085191 1 0.31310326 # -Se GTH-BP-q6 GTH-BP +Se GTH-BP-q6 2 4 0.51000000 0 3 @@ -943,7 +966,7 @@ Se GTH-BP-q6 GTH-BP -0.54847679 0.61779280 1 0.45787624 # -Br GTH-BP-q7 GTH-BP +Br GTH-BP-q7 2 5 0.50000000 0 3 @@ -954,7 +977,7 @@ Br GTH-BP-q7 GTH-BP -0.65463128 0.57270080 1 0.53453193 # -Kr GTH-BP-q8 GTH-BP +Kr GTH-BP-q8 2 6 0.50000000 0 3 @@ -965,7 +988,7 @@ Kr GTH-BP-q8 GTH-BP -0.85344324 0.54760510 1 0.52878835 # -Zr GTH-BP-q12 GTH-BP +Zr GTH-BP-q12 4 6 2 0.47000000 2 7.71710396 -1.87349588 3 @@ -976,7 +999,7 @@ Zr GTH-BP-q12 GTH-BP 0.57923104 2 0.03180631 0.27415481 -0.31086233 # -Ru GTH-BP-q16 GTH-BP +Ru GTH-BP-q16 3 6 7 0.43000000 2 14.95348689 -0.02426473 3 @@ -987,7 +1010,7 @@ Ru GTH-BP-q16 GTH-BP 0.47093469 2 0.51873585 -2.29176040 2.59861204 # -Te GTH-BP-q6 GTH-BP +Te GTH-BP-q6 2 4 0.57500000 1 8.45045608 3 @@ -1009,7 +1032,7 @@ Cs GTH-BP-q1 0.51014161 1.01147944 1 -0.69777439 # -Cs GTH-BP-q9 GTH-BP +Cs GTH-BP-q9 3 6 0.54000000 2 33.18925821 -2.80669630 4 @@ -1026,40 +1049,40 @@ Cs GTH-BP-q9 GTH-BP # ################################################################################ # -H GTH-HCTH120-q1 GTH-HCTH120 +H GTH-HCTH120-q1 1 0.20000000 2 -4.17956174 0.72571934 0 # -C GTH-HCTH120-q4 GTH-HCTH120 +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 GTH-HCTH120 +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 GTH-HCTH120 +O GTH-HCTH120-q6 2 4 0.24476117 2 -16.35853832 2.42680904 2 0.22092765 1 18.29885210 0.21259318 0 # -F GTH-HCTH120-q7 GTH-HCTH120 +F GTH-HCTH120-q7 2 5 0.21555878 2 -21.21402136 3.11524496 2 0.19472662 1 23.68789289 0.18667491 0 # -P GTH-HCTH120-q5 GTH-HCTH120 +P GTH-HCTH120-q5 2 3 0.43000000 1 -5.55967117 2 @@ -1067,7 +1090,7 @@ P GTH-HCTH120-q5 GTH-HCTH120 4.22023493 0.45131904 1 2.95015425 # -Ar GTH-HCTH120-q8 GTH-HCTH120 +Ar GTH-HCTH120-q8 2 6 0.40000000 1 -7.01660399 2 @@ -1081,26 +1104,26 @@ Ar GTH-HCTH120-q8 GTH-HCTH120 # ################################################################################ # -H GTH-HCTH407-q1 GTH-HCTH407 +H GTH-HCTH407-q1 1 0.20000000 2 -4.17855435 0.72595112 0 # -C GTH-HCTH407-q4 GTH-HCTH407 +C GTH-HCTH407-q4 2 2 0.33895449 2 -8.64070432 1.35762517 2 0.30236220 1 9.59681173 0.29159277 0 # -N GTH-HCTH407-q5 GTH-HCTH407 +N GTH-HCTH407-q5 2 3 0.28580927 2 -12.16723704 1.85814414 2 0.25533910 1 13.60665370 0.24645801 0 # -O GTH-HCTH407-q6 GTH-HCTH407 +O GTH-HCTH407-q6 2 4 0.24634413 2 -16.39807931 2.45634724 2 @@ -1113,12 +1136,12 @@ O GTH-HCTH407-q6 GTH-HCTH407 # ################################################################################ # -H GTH-PADE-q1 GTH-LDA-q1 GTH-PADE GTH-LDA +H GTH-PADE-q1 GTH-LDA-q1 1 0.20000000 2 -4.18023680 0.72507482 0 # -He GTH-PADE-q2 GTH-LDA-q2 GTH-PADE GTH-LDA +He GTH-PADE-q2 GTH-LDA-q2 2 0.20000000 2 -9.11202340 1.69836797 0 @@ -1130,7 +1153,7 @@ Li GTH-PADE-q1 GTH-LDA-q1 0.66637518 1 1.85881111 1.07930561 1 -0.00589504 # -Li GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA +Li GTH-PADE-q3 GTH-LDA-q3 3 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 0 @@ -1142,47 +1165,47 @@ Be GTH-PADE-q2 GTH-LDA-q2 0.52879656 1 3.06166591 0.65815348 1 0.09246196 # -Be GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +Ne GTH-PADE-q8 GTH-LDA-q8 2 6 0.19000000 2 -27.69285182 4.00590585 2 @@ -1198,14 +1221,14 @@ Na GTH-PADE-q1 GTH-LDA-q1 0.58200362 0.85711928 1 0.47113258 # -Na GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +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 GTH-PADE GTH-LDA +Mg GTH-PADE-q10 GTH-LDA-q10 4 6 0.21094954 2 -19.41900751 2.87133099 2 @@ -1220,7 +1243,7 @@ Mg GTH-PADE-q2 GTH-LDA-q2 1.32994091 0.67756881 1 1.04988101 # -Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA +Al GTH-PADE-q3 GTH-LDA-q3 2 1 0.45000000 1 -8.49135116 2 @@ -1228,7 +1251,7 @@ Al GTH-PADE-q3 GTH-LDA-q3 GTH-PADE GTH-LDA 2.67969975 0.53674439 1 2.19343827 # -Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Si GTH-PADE-q4 GTH-LDA-q4 2 2 0.44000000 1 -7.33610297 2 @@ -1236,7 +1259,7 @@ Si GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA 3.25819622 0.48427842 1 2.72701346 # -P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +P GTH-PADE-q5 GTH-LDA-q5 2 3 0.43000000 1 -6.65421981 2 @@ -1244,7 +1267,7 @@ P GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA 3.85669332 0.44079585 1 3.28260592 # -S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +S GTH-PADE-q6 GTH-LDA-q6 2 4 0.42000000 1 -6.55449184 2 @@ -1252,7 +1275,7 @@ S GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA 4.47169830 0.40528502 1 3.86657900 # -Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +Cl GTH-PADE-q7 GTH-LDA-q7 2 5 0.41000000 1 -6.86475431 2 @@ -1260,7 +1283,7 @@ Cl GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA 5.06568240 0.37613709 1 4.46587640 # -Ar GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Ar GTH-PADE-q8 GTH-LDA-q8 2 6 0.40000000 1 -7.10000000 2 @@ -1279,7 +1302,7 @@ K GTH-PADE-q1 GTH-LDA-q1 0.06819410 0.72060608 1 -1.52951361 # -K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +K GTH-PADE-q9 GTH-LDA-q9 3 6 0.40000000 2 -4.98934751 -0.75604821 2 @@ -1288,7 +1311,7 @@ K GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 0.32235865 2 5.25670239 -0.39677748 0.93894690 # -Ca GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Ca GTH-PADE-q10 GTH-LDA-q10 4 6 0.39000000 2 -4.92814602 -1.23285409 3 @@ -1309,7 +1332,7 @@ Ca GTH-PADE-q2 GTH-LDA-q2 0.12632878 0.52654998 1 -3.03232095 # -Sc GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Sc GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.38500000 2 7.42503638 -0.48985155 3 @@ -1330,7 +1353,7 @@ Sc GTH-PADE-q3 GTH-LDA-q3 0.24673297 0.45465318 1 -3.85924078 # -Ti GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Ti GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.38000000 2 7.54878947 -0.58837666 3 @@ -1351,7 +1374,7 @@ Ti GTH-PADE-q4 GTH-LDA-q4 0.26068669 0.40871178 1 -4.82645635 # -V GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +V GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.37500000 2 4.94129058 -0.09644336 3 @@ -1372,7 +1395,7 @@ V GTH-PADE-q5 GTH-LDA-q5 0.28664887 0.37488959 1 -5.84163317 # -Cr GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +Cr GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.37000000 2 5.11336166 -0.64681932 3 @@ -1393,7 +1416,7 @@ Cr GTH-PADE-q6 GTH-LDA-q6 0.27823604 0.35434060 1 -6.61587832 # -Mn GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Mn GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.36500000 2 6.74868332 -0.57656900 3 @@ -1414,7 +1437,7 @@ Mn GTH-PADE-q7 GTH-LDA-q7 0.31676337 0.32776314 1 -7.99541784 # -Fe GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Fe GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.36000000 2 5.39250667 -0.03006638 3 @@ -1435,7 +1458,7 @@ Fe GTH-PADE-q8 GTH-LDA-q8 0.32687369 0.30873177 1 -9.14535371 # -Co GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Co GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.35500000 2 3.41839094 0.48207820 3 @@ -1467,7 +1490,7 @@ Ni GTH-PADE-q10 GTH-LDA-q10 0.38634067 0.27811348 1 -11.60842823 # -Ni GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Ni GTH-PADE-q18 GTH-LDA-q18 4 6 8 0.35000000 2 3.61031072 0.44963832 3 @@ -1488,7 +1511,7 @@ Cu GTH-PADE-q1 GTH-LDA-q1 -0.24900093 1.29160225 1 -0.06529209 # -Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Cu GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.53000000 0 3 @@ -1509,7 +1532,7 @@ Cu GTH-PADE-q19 GTH-LDA-q19 -18.98355830 0.21773897 1 -12.50830997 # -Zn GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Zn GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.51000000 0 3 @@ -1541,7 +1564,7 @@ Zn GTH-PADE-q20 GTH-LDA-q20 -9.93423822 0.20656246 1 -14.03217427 # -Ga GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Ga GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.49000000 0 3 @@ -1563,7 +1586,7 @@ Ga GTH-PADE-q3 GTH-LDA-q3 -0.51313234 0.98257967 1 0.07543656 # -Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Ge GTH-PADE-q4 GTH-LDA-q4 2 2 0.54000000 0 3 @@ -1574,7 +1597,7 @@ Ge GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.62736987 0.78836851 1 0.19120485 # -As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +As GTH-PADE-q5 GTH-LDA-q5 2 3 0.52000000 0 3 @@ -1585,7 +1608,7 @@ As GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.64672658 0.68528272 1 0.31237276 # -Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Se GTH-PADE-q6 GTH-LDA-q6 2 4 0.51000000 0 3 @@ -1596,7 +1619,7 @@ Se GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.59067050 0.61342013 1 0.43482888 # -Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +Br GTH-PADE-q7 GTH-LDA-q7 2 5 0.50000000 0 3 @@ -1607,7 +1630,7 @@ Br GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.63220188 0.55784727 1 0.55590294 # -Kr GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Kr GTH-PADE-q8 GTH-LDA-q8 2 6 0.50000000 0 3 @@ -1629,7 +1652,7 @@ Rb GTH-PADE-q1 GTH-LDA-q1 0.33611273 0.66432256 1 -1.36293829 # -Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +Rb GTH-PADE-q9 GTH-LDA-q9 3 6 0.49000000 2 4.50415106 -0.74101810 3 @@ -1639,7 +1662,7 @@ Rb GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 5.47524928 0.51489528 1 0.44937574 # -Sr GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Sr GTH-PADE-q10 GTH-LDA-q10 4 6 0.48000000 2 5.57145509 -1.07996304 3 @@ -1660,7 +1683,7 @@ Sr GTH-PADE-q2 GTH-LDA-q2 0.01826685 0.74317548 1 -1.38699026 # -Y GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Y GTH-PADE-q11 GTH-LDA-q11 4 6 1 0.47500000 2 6.89262113 -1.44841137 3 @@ -1683,7 +1706,7 @@ Y GTH-PADE-q3 GTH-LDA-q3 0.65385060 2 -1.25692979 0.03323415 -0.07536797 # -Zr GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Zr GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.47000000 2 6.34261837 -1.73217100 3 @@ -1706,7 +1729,7 @@ Zr GTH-PADE-q4 GTH-LDA-q4 0.63066761 2 -1.17391057 -0.09356197 0.21217861 # -Nb GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Nb GTH-PADE-q13 GTH-LDA-q13 3 6 4 0.46000000 2 13.50539360 0.75243372 3 @@ -1728,7 +1751,7 @@ Nb GTH-PADE-q5 GTH-LDA-q5 0.51607226 2 -2.69682993 0.74741000 -1.69496657 # -Mo GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +Mo GTH-PADE-q14 GTH-LDA-q14 3 6 5 0.43000000 2 16.23745228 1.49653613 3 @@ -1750,7 +1773,7 @@ Mo GTH-PADE-q6 GTH-LDA-q6 0.45338393 2 -2.80970771 3.00775463 -6.82094635 # -Tc GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Tc GTH-PADE-q15 GTH-LDA-q15 3 6 6 0.43000001 2 14.91001129 1.04638147 3 @@ -1772,7 +1795,7 @@ Tc GTH-PADE-q7 GTH-LDA-q7 0.51988975 2 -5.98422427 -0.31829379 0.72182246 # -Ru GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Ru GTH-PADE-q16 GTH-LDA-q16 3 6 7 0.43000000 2 13.58257130 0.59622675 3 @@ -1794,7 +1817,7 @@ Ru GTH-PADE-q8 GTH-LDA-q8 0.44035802 2 -4.88336495 1.35098513 -3.06374629 # -Rh GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Rh GTH-PADE-q17 GTH-LDA-q17 3 6 8 0.42000000 2 15.22501231 0.41591145 3 @@ -1827,7 +1850,7 @@ Pd GTH-PADE-q10 GTH-LDA-q10 0.44283523 2 -4.37713124 -0.18223540 0.41327105 # -Pd GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Pd GTH-PADE-q18 GTH-LDA-q18 2 6 10 0.41000000 2 15.72025922 0.14076508 3 @@ -1849,7 +1872,7 @@ Ag GTH-PADE-q1 GTH-LDA-q1 -0.27749548 1.01615913 1 -0.03884235 # -Ag GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Ag GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.57000000 1 1.01705324 3 @@ -1872,7 +1895,7 @@ Ag GTH-PADE-q19 GTH-LDA-q19 0.44722234 2 1.87011922 -3.09368795 3.50791241 # -Cd GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Cd GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.55000000 1 2.38271306 3 @@ -1895,7 +1918,7 @@ Cd GTH-PADE-q2 GTH-LDA-q2 -0.44811107 1.24094900 1 0.06541164 # -In GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +In GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.53000000 1 2.39540385 3 @@ -1918,7 +1941,7 @@ In GTH-PADE-q3 GTH-LDA-q3 -0.38078878 1.08869090 1 0.12920778 # -Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Sn GTH-PADE-q4 GTH-LDA-q4 2 2 0.60500000 1 4.61091234 3 @@ -1929,7 +1952,7 @@ Sn GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.44507028 0.94445897 1 0.22511508 # -Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +Sb GTH-PADE-q5 GTH-LDA-q5 2 3 0.59000000 1 6.68022783 3 @@ -1940,7 +1963,7 @@ Sb GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.46673132 0.85655729 1 0.30010262 # -Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Te GTH-PADE-q6 GTH-LDA-q6 2 4 0.57500000 1 9.38708481 3 @@ -1951,7 +1974,7 @@ Te GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.48117240 0.80510072 1 0.31741073 # -I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +I GTH-PADE-q7 GTH-LDA-q7 2 5 0.56000000 1 14.66182521 3 @@ -1962,7 +1985,7 @@ I GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.57778676 0.79432495 1 0.22434543 # -Xe GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Xe GTH-PADE-q8 GTH-LDA-q8 2 6 0.56000000 1 12.73427972 3 @@ -1984,7 +2007,7 @@ Cs GTH-PADE-q1 GTH-LDA-q1 0.22727863 1.10752212 1 -0.54216260 # -Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA +Cs GTH-PADE-q9 GTH-LDA-q9 3 6 0.54000000 2 35.23443810 -3.31807009 4 @@ -1995,7 +2018,7 @@ Cs GTH-PADE-q9 GTH-LDA-q9 GTH-PADE GTH-LDA 0.76146205 1 0.18375440 0.33350703 1 -17.94825944 # -Ba GTH-PADE-q10 GTH-LDA-q10 GTH-PADE GTH-LDA +Ba GTH-PADE-q10 GTH-LDA-q10 4 6 0.54000000 2 24.47865325 -2.50084994 4 @@ -2183,7 +2206,7 @@ Lu GTH-PADE-q25 GTH-LDA-q25 0.43651827 1 -1.17324513 0.23262926 1 -31.85226177 # -Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Hf GTH-PADE-q12 GTH-LDA-q12 4 6 2 0.56000000 2 5.13480056 0.52919062 3 @@ -2195,7 +2218,7 @@ Hf GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA 0.42638752 2 1.45936326 2.32948018 -5.28276448 # -Ta GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Ta GTH-PADE-q13 GTH-LDA-q13 4 6 3 0.55000000 2 4.54623627 0.77942234 3 @@ -2218,7 +2241,7 @@ Ta GTH-PADE-q5 GTH-LDA-q5 0.53436996 2 -2.20220040 0.73493457 -1.66667495 # -W GTH-PADE-q14 GTH-LDA-q14 GTH-PADE GTH-LDA +W GTH-PADE-q14 GTH-LDA-q14 4 6 4 0.54000000 2 4.80025094 0.90154434 3 @@ -2241,7 +2264,7 @@ W GTH-PADE-q6 GTH-LDA-q6 0.53495887 2 -2.51706347 0.34797654 -0.78913661 # -Re GTH-PADE-q15 GTH-LDA-q15 GTH-PADE GTH-LDA +Re GTH-PADE-q15 GTH-LDA-q15 4 6 5 0.53000000 2 5.59266028 0.94395680 3 @@ -2264,7 +2287,7 @@ Re GTH-PADE-q7 GTH-LDA-q7 0.50095420 2 -3.68962967 0.83544051 -1.89460099 # -Os GTH-PADE-q16 GTH-LDA-q16 GTH-PADE GTH-LDA +Os GTH-PADE-q16 GTH-LDA-q16 4 6 6 0.52000000 2 5.61307299 0.92195476 3 @@ -2287,7 +2310,7 @@ Os GTH-PADE-q8 GTH-LDA-q8 0.48758605 2 -4.14203471 0.73468110 -1.66610013 # -Ir GTH-PADE-q17 GTH-LDA-q17 GTH-PADE GTH-LDA +Ir GTH-PADE-q17 GTH-LDA-q17 4 6 7 0.51000000 2 4.90450946 1.31378645 3 @@ -2321,7 +2344,7 @@ Pt GTH-PADE-q10 GTH-LDA-q10 0.45124318 2 -4.55229454 0.92706936 -2.10239568 # -Pt GTH-PADE-q18 GTH-LDA-q18 GTH-PADE GTH-LDA +Pt GTH-PADE-q18 GTH-LDA-q18 3 6 9 0.50000000 2 5.44583159 1.15638204 3 @@ -2344,7 +2367,7 @@ Au GTH-PADE-q1 GTH-LDA-q1 -0.49753827 0.14757016 -0.20975780 # -Au GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA +Au GTH-PADE-q11 GTH-LDA-q11 1 0 10 0.59000000 1 11.60442790 3 @@ -2367,7 +2390,7 @@ Au GTH-PADE-q19 GTH-LDA-q19 0.33386175 2 -8.82572349 9.56535285 -10.84609065 # -Hg GTH-PADE-q12 GTH-LDA-q12 GTH-PADE GTH-LDA +Hg GTH-PADE-q12 GTH-LDA-q12 2 0 10 0.57000000 1 2.13457183 3 @@ -2389,7 +2412,7 @@ Hg GTH-PADE-q2 GTH-LDA-q2 -0.53181582 1.10000000 1 0.12063831 # -Tl GTH-PADE-q13 GTH-LDA-q13 GTH-PADE GTH-LDA +Tl GTH-PADE-q13 GTH-LDA-q13 2 1 10 0.55000000 1 7.30188582 3 @@ -2411,7 +2434,7 @@ Tl GTH-PADE-q3 GTH-LDA-q3 -0.58672051 1.06351212 1 0.24761396 # -Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA +Pb GTH-PADE-q4 GTH-LDA-q4 2 2 0.61750000 1 0.75314257 3 @@ -2422,7 +2445,7 @@ Pb GTH-PADE-q4 GTH-LDA-q4 GTH-PADE GTH-LDA -0.54096885 0.97193857 1 0.37496708 # -Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA +Bi GTH-PADE-q5 GTH-LDA-q5 2 3 0.60500000 1 6.67943714 3 @@ -2433,7 +2456,7 @@ Bi GTH-PADE-q5 GTH-LDA-q5 GTH-PADE GTH-LDA -0.40293219 0.93468255 1 0.37847579 # -Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA +Po GTH-PADE-q6 GTH-LDA-q6 2 4 0.59250000 1 10.41173070 3 @@ -2444,7 +2467,7 @@ Po GTH-PADE-q6 GTH-LDA-q6 GTH-PADE GTH-LDA -0.35359482 0.88046840 1 0.43323228 # -At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA +At GTH-PADE-q7 GTH-LDA-q7 2 5 0.58000000 1 13.52041116 3 @@ -2455,7 +2478,7 @@ At GTH-PADE-q7 GTH-LDA-q7 GTH-PADE GTH-LDA -0.31882073 0.83836499 1 0.46894787 # -Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA +Rn GTH-PADE-q8 GTH-LDA-q8 2 6 0.57000000 1 14.62918461 3 @@ -2472,62 +2495,62 @@ Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA # ################################################################################ # -H GTH-PBE-q1 GTH-PBE +H GTH-PBE-q1 1 0.20000000 2 -4.17890044 0.72446331 0 # -He GTH-PBE-q2 GTH-PBE +He GTH-PBE-q2 2 0.20000000 2 -9.12214383 1.70270770 0 # -Li GTH-PBE-q3 GTH-PBE +Li GTH-PBE-q3 3 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 0 # -Be GTH-PBE-q4 GTH-PBE +Be GTH-PBE-q4 4 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 0 # -B GTH-PBE-q3 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +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 GTH-PBE +Ne GTH-PBE-q8 2 6 0.19000000 2 -27.12015973 4.36044962 2 @@ -2535,14 +2558,14 @@ Ne GTH-PBE-q8 GTH-PBE -1.07624528 0.19547452 1 -0.23629360 # -Na GTH-PBE-q9 GTH-PBE +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 GTH-PBE +Mg GTH-PBE-q10 4 6 0.19275787 2 -20.57539077 3.04016732 2 @@ -2557,7 +2580,7 @@ Mg GTH-PBE-q2 0.92534825 0.70715728 1 0.83115848 # -Al GTH-PBE-q3 GTH-PBE +Al GTH-PBE-q3 2 1 0.45000000 1 -7.55476126 2 @@ -2565,7 +2588,7 @@ Al GTH-PBE-q3 GTH-PBE 2.43847659 0.56218949 1 1.86529857 # -Si GTH-PBE-q4 GTH-PBE +Si GTH-PBE-q4 2 2 0.44000000 1 -6.26928833 2 @@ -2573,7 +2596,7 @@ Si GTH-PBE-q4 GTH-PBE 3.49378060 0.49794218 1 2.43127673 # -P GTH-PBE-q5 GTH-PBE +P GTH-PBE-q5 2 3 0.43000000 1 -5.87594327 2 @@ -2581,7 +2604,7 @@ P GTH-PBE-q5 GTH-PBE 4.48021042 0.44829838 1 3.05606416 # -S GTH-PBE-q6 GTH-PBE +S GTH-PBE-q6 2 4 0.42000000 1 -5.98626038 2 @@ -2589,7 +2612,7 @@ S GTH-PBE-q6 GTH-PBE 5.47617957 0.40948048 1 3.70089057 # -Cl GTH-PBE-q7 GTH-PBE +Cl GTH-PBE-q7 2 5 0.41000000 1 -6.39208181 2 @@ -2597,7 +2620,7 @@ Cl GTH-PBE-q7 GTH-PBE 6.37044208 0.37847416 1 4.33877527 # -Ar GTH-PBE-q8 GTH-PBE +Ar GTH-PBE-q8 2 6 0.40000000 1 -7.10000000 2 @@ -2605,7 +2628,7 @@ Ar GTH-PBE-q8 GTH-PBE 7.21083447 0.35337019 1 4.97421551 # -K GTH-PBE-q9 GTH-PBE +K GTH-PBE-q9 3 6 0.40000000 2 -3.36355184 -1.08652975 2 @@ -2614,7 +2637,7 @@ K GTH-PBE-q9 GTH-PBE 0.31648432 2 7.33378021 -2.46094505 2.91182945 # -Ca GTH-PBE-q10 GTH-PBE +Ca GTH-PBE-q10 4 6 0.39000000 2 -4.16707222 -1.58379781 3 @@ -2624,7 +2647,7 @@ Ca GTH-PBE-q10 GTH-PBE 0.50730782 0.67961713 1 0.05806826 # -Sc GTH-PBE-q11 GTH-PBE +Sc GTH-PBE-q11 4 6 1 0.38500000 2 8.21490030 -0.55705910 3 @@ -2634,7 +2657,7 @@ Sc GTH-PBE-q11 GTH-PBE -9.45642421 0.25320575 1 -8.16594769 # -Ti GTH-PBE-q12 GTH-PBE +Ti GTH-PBE-q12 4 6 2 0.38000000 2 8.71144218 -0.70028677 3 @@ -2644,7 +2667,7 @@ Ti GTH-PBE-q12 GTH-PBE -10.49616087 0.24331694 1 -9.40665268 # -V GTH-PBE-q13 GTH-PBE +V GTH-PBE-q13 4 6 3 0.37500000 2 7.47470354 -0.37026363 3 @@ -2654,7 +2677,7 @@ V GTH-PBE-q13 GTH-PBE -11.07329118 0.24173879 1 -9.49989110 # -Cr GTH-PBE-q14 GTH-PBE +Cr GTH-PBE-q14 3 6 5 0.37000000 2 5.69965764 -0.69548599 3 @@ -2664,7 +2687,7 @@ Cr GTH-PBE-q14 GTH-PBE -8.67464650 0.22028633 1 -11.19711641 # -Mn GTH-PBE-q15 GTH-PBE +Mn GTH-PBE-q15 4 6 5 0.36500000 2 6.09304649 -0.44646948 3 @@ -2674,7 +2697,7 @@ Mn GTH-PBE-q15 GTH-PBE -9.44603874 0.22252279 1 -11.61205092 # -Fe GTH-PBE-q16 GTH-PBE +Fe GTH-PBE-q16 4 6 6 0.36000000 2 6.75678916 -0.22883251 3 @@ -2684,7 +2707,7 @@ Fe GTH-PBE-q16 GTH-PBE -9.10730654 0.22285578 1 -12.38579937 # -Co GTH-PBE-q17 GTH-PBE +Co GTH-PBE-q17 4 6 7 0.35500000 2 4.82819736 0.36814301 3 @@ -2694,7 +2717,7 @@ Co GTH-PBE-q17 GTH-PBE -6.72082376 0.22258414 1 -12.33315019 # -Ni GTH-PBE-q18 GTH-PBE +Ni GTH-PBE-q18 4 6 8 0.35000000 2 2.10216598 0.64848387 3 @@ -2704,7 +2727,7 @@ Ni GTH-PBE-q18 GTH-PBE -14.70686134 0.21534825 1 -12.62814550 # -Cu GTH-PBE-q11 GTH-PBE +Cu GTH-PBE-q11 1 0 10 0.53000000 0 3 @@ -2725,7 +2748,7 @@ Cu GTH-PBE-q19 -17.44964096 0.21556837 1 -12.45672374 # -Zn GTH-PBE-q12 GTH-PBE +Zn GTH-PBE-q12 2 0 10 0.51000000 0 3 @@ -2746,7 +2769,7 @@ Zn GTH-PBE-q20 -9.54990586 0.20855195 1 -14.19380873 # -Ga GTH-PBE-q13 GTH-PBE +Ga GTH-PBE-q13 2 1 10 0.49000000 0 3 @@ -2768,7 +2791,7 @@ Ga GTH-PBE-q3 -0.72580366 0.99942484 1 0.08951951 # -Ge GTH-PBE-q4 GTH-PBE +Ge GTH-PBE-q4 2 2 0.54000000 0 3 @@ -2779,7 +2802,7 @@ Ge GTH-PBE-q4 GTH-PBE -0.64707163 0.81391394 1 0.19717731 # -As GTH-PBE-q5 GTH-PBE +As GTH-PBE-q5 2 3 0.52000000 0 3 @@ -2790,7 +2813,7 @@ As GTH-PBE-q5 GTH-PBE -0.74448925 0.70368872 1 0.31479504 # -Se GTH-PBE-q6 GTH-PBE +Se GTH-PBE-q6 2 4 0.51000000 0 3 @@ -2801,7 +2824,7 @@ Se GTH-PBE-q6 GTH-PBE -0.43227055 0.62560034 1 0.43979948 # -Br GTH-PBE-q7 GTH-PBE +Br GTH-PBE-q7 2 5 0.50000000 0 3 @@ -2812,7 +2835,7 @@ Br GTH-PBE-q7 GTH-PBE -0.61852985 0.56771383 1 0.55926645 # -Kr GTH-PBE-q8 GTH-PBE +Kr GTH-PBE-q8 2 6 0.50000000 0 3 @@ -2823,7 +2846,7 @@ Kr GTH-PBE-q8 GTH-PBE -0.83429715 0.52469073 1 0.63559472 # -Rb GTH-PBE-q9 GTH-PBE +Rb GTH-PBE-q9 3 6 0.49000000 2 5.66908644 -0.81162703 3 @@ -2833,7 +2856,7 @@ Rb GTH-PBE-q9 GTH-PBE 14.43350807 0.54179651 1 0.34566626 # -Sr GTH-PBE-q10 GTH-PBE +Sr GTH-PBE-q10 4 6 0.48000000 2 6.81095035 -1.19610979 3 @@ -2843,7 +2866,7 @@ Sr GTH-PBE-q10 GTH-PBE 12.97488200 0.52108911 1 0.36053906 # -Y GTH-PBE-q11 GTH-PBE +Y GTH-PBE-q11 4 6 1 0.47500000 2 12.16776904 -2.32855103 3 @@ -2854,7 +2877,7 @@ Y GTH-PBE-q11 GTH-PBE 0.45045569 2 1.18749048 -1.31867331 1.49523499 # -Zr GTH-PBE-q12 GTH-PBE +Zr GTH-PBE-q12 4 6 2 0.47000000 2 7.79605677 -1.89321030 3 @@ -2865,7 +2888,7 @@ Zr GTH-PBE-q12 GTH-PBE 0.58124504 2 0.02781064 0.27686186 -0.31393184 # -Nb GTH-PBE-q13 GTH-PBE +Nb GTH-PBE-q13 3 6 4 0.46000000 2 26.27526252 -4.57803146 3 @@ -2876,7 +2899,7 @@ Nb GTH-PBE-q13 GTH-PBE 0.42212155 2 1.49409323 -3.43003953 3.88929925 # -Mo GTH-PBE-q14 GTH-PBE +Mo GTH-PBE-q14 3 6 5 0.43000000 2 28.60936832 -4.72180336 3 @@ -2887,7 +2910,7 @@ Mo GTH-PBE-q14 GTH-PBE 0.42050785 2 1.21681419 -2.68646267 3.04616234 # -Tc GTH-PBE-q15 GTH-PBE +Tc GTH-PBE-q15 3 6 6 0.43000000 2 27.30199947 -4.64715709 3 @@ -2898,7 +2921,7 @@ Tc GTH-PBE-q15 GTH-PBE 0.43186468 2 1.21878473 -2.67400954 3.03204182 # -Ru GTH-PBE-q16 GTH-PBE +Ru GTH-PBE-q16 3 6 7 0.43000000 2 26.83239104 -5.05049720 3 @@ -2920,7 +2943,7 @@ Ru GTH-PBE-q8 0.38059720 2 -15.53165455 13.58045054 -15.39878349 # -Rh GTH-PBE-q17 GTH-PBE +Rh GTH-PBE-q17 3 6 8 0.42000000 2 26.20679340 -4.93738335 3 @@ -2953,7 +2976,7 @@ Pd GTH-PBE-q10 0.43851839 2 -3.71978832 -0.80738825 0.91549223 # -Pd GTH-PBE-q18 GTH-PBE +Pd GTH-PBE-q18 2 6 10 0.41000000 2 26.78365917 -4.93130594 3 @@ -2964,7 +2987,7 @@ Pd GTH-PBE-q18 GTH-PBE 0.44027049 2 1.63916358 -3.09368795 3.50791241 # -Ag GTH-PBE-q11 GTH-PBE +Ag GTH-PBE-q11 1 0 10 0.57000000 1 0.03341912 3 @@ -2987,7 +3010,7 @@ Ag GTH-PBE-q19 0.45640092 2 1.75125916 -3.09368795 3.50791241 # -Cd GTH-PBE-q12 GTH-PBE +Cd GTH-PBE-q12 2 0 10 0.55000000 1 3.63395858 3 @@ -2999,7 +3022,7 @@ Cd GTH-PBE-q12 GTH-PBE 0.37787256 2 -6.13703223 1.53571055 -1.74133209 # -In GTH-PBE-q13 GTH-PBE +In GTH-PBE-q13 2 1 10 0.53000000 1 3.32478546 3 @@ -3022,7 +3045,7 @@ In GTH-PBE-q3 -0.50082970 1.14391192 1 0.11683948 # -Sn GTH-PBE-q4 GTH-PBE +Sn GTH-PBE-q4 2 2 0.60500000 1 6.26678230 3 @@ -3033,7 +3056,7 @@ Sn GTH-PBE-q4 GTH-PBE -0.47714107 0.99087302 1 0.19876639 # -Sb GTH-PBE-q5 GTH-PBE +Sb GTH-PBE-q5 2 3 0.59000000 1 7.92852084 3 @@ -3044,7 +3067,7 @@ Sb GTH-PBE-q5 GTH-PBE -0.36069773 0.88948576 1 0.27086864 # -Te GTH-PBE-q6 GTH-PBE +Te GTH-PBE-q6 2 4 0.57500000 1 8.71364868 3 @@ -3055,7 +3078,7 @@ Te GTH-PBE-q6 GTH-PBE -0.38334568 0.81338925 1 0.34485820 # -I GTH-PBE-q7 GTH-PBE +I GTH-PBE-q7 2 5 0.56000000 1 8.20710157 3 @@ -3066,7 +3089,7 @@ I GTH-PBE-q7 GTH-PBE -0.50295032 0.73972147 1 0.47919458 # -Xe GTH-PBE-q8 GTH-PBE +Xe GTH-PBE-q8 2 6 0.56000000 1 8.03636262 3 @@ -3077,7 +3100,7 @@ Xe GTH-PBE-q8 GTH-PBE -0.69955590 0.68554509 1 0.56018900 # -Cs GTH-PBE-q9 GTH-PBE +Cs GTH-PBE-q9 3 6 0.54000000 2 33.31331676 -2.92121670 4 @@ -3088,7 +3111,7 @@ Cs GTH-PBE-q9 GTH-PBE 0.76150193 1 0.19840723 0.59701503 1 -1.55056693 # -Ba GTH-PBE-q10 GTH-PBE +Ba GTH-PBE-q10 4 6 0.54000000 2 24.52678070 -2.46867001 4 @@ -3110,7 +3133,173 @@ La GTH-PBE-q11 0.62908399 1 0.38022718 0.29911708 1 -18.44354886 # -Hf GTH-PBE-q12 GTH-PBE +Ce GTH-PBE-q12 + 4 6 1 1 + 0.52806012 2 19.06539975 -0.57956787 + 4 + 0.52313782 2 -0.54247717 1.70144329 + -2.19655384 + 0.45838306 2 -0.94635095 2.02233687 + -2.39286125 + 0.68344091 1 0.09872593 + 0.30390874 1 -17.55120200 +# +Ce GTH-PBE-q30 + 6 12 11 1 + 0.20000000 2 148.23700910 3.91725495 + 4 + 0.24060899 2 2.21770923 4.21351645 + -5.43962635 + 0.16613857 3 -4.53697472 11.78843522 0.01475880 + -13.92369350 -0.03492570 + 0.02482188 + 0.17161109 1 -15.00199037 + 0.26526997 1 -4.75946878 +# +Pr GTH-PBE-q13 + 4 6 0 3 + 0.53188976 2 16.83551414 -0.43235649 + 4 + 0.52415103 2 -0.50975406 1.84037783 + -2.37591756 + 0.48546735 2 -0.98189616 1.60445908 + -1.89842158 + 0.71653344 1 0.05575046 + 0.29937329 1 -17.49550069 +# +Nd GTH-PBE-q14 + 4 6 0 4 + 0.52991298 2 17.80646346 -0.32095543 + 4 + 0.50114025 2 -1.36443892 2.46474917 + -3.18197749 + 0.50039105 2 -1.55942619 1.53939247 + -1.82143373 + 0.33431765 1 -1.70064367 + 0.29567529 1 -18.64327128 +# +Pm GTH-PBE-q15 + 4 6 0 5 + 0.52793919 2 17.84482075 -0.36133182 + 4 + 0.48944396 2 -1.72725500 2.81006693 + -3.62778081 + 0.49132954 2 -1.87193192 1.65260118 + -1.95538409 + 0.47893079 1 -0.44781450 + 0.29022183 1 -19.51693564 +# +Sm GTH-PBE-q16 + 4 6 0 6 + 0.52466086 2 16.51148828 -0.24504217 + 4 + 0.48687809 2 -1.59045606 2.90667135 + -3.75249657 + 0.49648709 2 -1.75047341 1.54491665 + -1.82797004 + 0.49241328 1 -0.41980527 + 0.28444353 1 -19.88144667 +# +Eu GTH-PBE-q17 + 4 6 0 7 + 0.52072219 2 17.93467530 -0.57606530 + 4 + 0.46955990 2 -2.07710390 3.25447577 + -4.20151015 + 0.46644592 2 -2.34175427 2.29907112 + -2.72029763 + 0.47357383 1 -0.59831876 + 0.27831058 1 -21.30605878 +# +Gd GTH-PBE-q18 + 4 6 1 7 + 0.52126799 2 18.10313196 -0.51440770 + 4 + 0.45805877 2 -2.87481761 3.91661136 + -5.05632353 + 0.46124964 2 -3.05406750 2.55197375 + -3.01953606 + 0.48332992 1 -0.84348188 + 0.27559144 1 -22.18390606 +# +Tb GTH-PBE-q19 + 4 6 0 9 + 0.51588228 2 17.15783725 -0.66955170 + 4 + 0.45376626 2 -2.42821095 3.74357813 + -4.83293859 + 0.45360450 2 -2.68351507 2.30311187 + -2.72507871 + 0.47258283 1 -0.72646091 + 0.26876196 1 -22.75147607 +# +Dy GTH-PBE-q20 + 4 6 0 10 + 0.51029687 2 17.67093508 -0.86787770 + 4 + 0.44212348 2 -2.71573384 4.01788426 + -5.18706627 + 0.45017230 2 -2.77347535 2.20115245 + -2.60443870 + 0.47116514 1 -0.75227561 + 0.26180741 1 -24.24856414 +# +Ho GTH-PBE-q21 + 4 6 0 11 + 0.51034519 2 17.00694728 -1.14166376 + 4 + 0.43408065 2 -2.64595349 4.10374692 + -5.29791449 + 0.43159817 2 -3.06100899 2.73161511 + -3.23209058 + 0.45020006 1 -0.82014316 + 0.25514026 1 -25.40966658 +# +Er GTH-PBE-q22 + 4 6 0 12 + 0.50173422 2 17.22416099 -1.23324605 + 4 + 0.42576787 2 -2.61580658 4.19913757 + -5.42106329 + 0.41793960 2 -3.15341814 3.17618553 + -3.75811340 + 0.43046826 1 -0.89805056 + 0.24914231 1 -26.58720599 +# +Tm GTH-PBE-q23 + 4 6 0 13 + 0.50234443 2 17.68675860 -1.59907075 + 4 + 0.41312714 2 -3.20033933 4.64501695 + -5.99669110 + 0.41759033 2 -3.17289513 2.80513657 + -3.31908235 + 0.39281519 1 -1.44965467 + 0.24385920 1 -28.31696046 +# +Yb GTH-PBE-q24 + 4 6 0 14 + 0.49808783 2 17.08328394 -1.56295270 + 4 + 0.40553079 2 -3.55061134 5.03314458 + -6.49776171 + 0.42489671 2 -3.13538311 2.14082491 + -2.53305819 + 0.44507157 1 -0.91407703 + 0.23857822 1 -29.66528314 +# +Lu GTH-PBE-q25 + 4 6 1 14 + 0.49611621 2 18.63208417 -1.51663710 + 4 + 0.39319895 2 -5.65573977 6.47885270 + -8.36416287 + 0.41028936 2 -4.66078088 2.84645630 + -3.36797252 + 0.43890201 1 -1.52277808 + 0.23494399 1 -32.20596727 +# +Hf GTH-PBE-q12 4 6 2 0.56000000 2 15.52236567 -2.43356678 3 @@ -3122,7 +3311,7 @@ Hf GTH-PBE-q12 GTH-PBE 0.41579070 2 -2.74891464 0.48133335 -0.54578072 # -Ta GTH-PBE-q13 GTH-PBE +Ta GTH-PBE-q13 4 6 3 0.55000000 2 13.38520167 -2.25392008 3 @@ -3145,7 +3334,7 @@ Ta GTH-PBE-q5 0.50114181 2 -12.42334477 9.01473381 -10.22174735 # -W GTH-PBE-q14 GTH-PBE +W GTH-PBE-q14 4 6 4 0.54000000 2 13.41481123 -2.21345603 3 @@ -3168,7 +3357,7 @@ W GTH-PBE-q6 0.49929065 2 -10.59832562 6.44789319 -7.31122365 # -Re GTH-PBE-q15 GTH-PBE +Re GTH-PBE-q15 4 6 5 0.53000000 2 13.46263143 -2.23492240 3 @@ -3191,7 +3380,7 @@ Re GTH-PBE-q7 0.47606454 2 -12.39371002 8.00629664 -9.07828707 # -Os GTH-PBE-q16 GTH-PBE +Os GTH-PBE-q16 4 6 6 0.52000000 2 13.46303008 -2.24116983 3 @@ -3214,7 +3403,7 @@ Os GTH-PBE-q8 0.47117333 2 -10.99598697 5.97918090 -6.77975387 # -Ir GTH-PBE-q17 GTH-PBE +Ir GTH-PBE-q17 4 6 7 0.51000000 2 13.41080576 -2.34194822 3 @@ -3248,7 +3437,7 @@ Pt GTH-PBE-q10 0.45739243 2 -7.26401101 2.55866480 -2.90125318 # -Pt GTH-PBE-q18 GTH-PBE +Pt GTH-PBE-q18 3 6 9 0.50000000 2 8.81432324 -0.29250943 3 @@ -3261,7 +3450,7 @@ Pt GTH-PBE-q18 GTH-PBE 0.34053206 2 -8.58990455 9.41012200 -10.67007542 # -Au GTH-PBE-q11 GTH-PBE +Au GTH-PBE-q11 1 0 10 0.59000000 1 10.51717881 3 @@ -3285,7 +3474,7 @@ Au GTH-PBE-q19 0.34037313 2 -8.80458432 9.49191532 -10.76282032 # -Hg GTH-PBE-q12 GTH-PBE +Hg GTH-PBE-q12 2 0 10 0.57000000 1 8.46784734 3 @@ -3296,7 +3485,7 @@ Hg GTH-PBE-q12 GTH-PBE 0.40798543 2 -8.61398015 5.00756120 -5.67804069 # -Tl GTH-PBE-q13 GTH-PBE +Tl GTH-PBE-q13 2 1 10 0.55000000 1 12.29058515 3 @@ -3329,7 +3518,7 @@ Pb GTH-PBE-q14 0.40422413 2 -6.81491262 1.83782673 -2.08389964 # -Pb GTH-PBE-q4 GTH-PBE +Pb GTH-PBE-q4 2 2 0.61750000 1 4.67238428 3 @@ -3351,7 +3540,7 @@ Bi GTH-PBE-q15 0.39730251 2 -6.03753705 0.92523553 -1.04911848 # -Bi GTH-PBE-q5 GTH-PBE +Bi GTH-PBE-q5 2 3 0.60500000 1 7.94575692 3 @@ -3362,7 +3551,7 @@ Bi GTH-PBE-q5 GTH-PBE -0.44942585 0.96565479 1 0.34729822 # -Po GTH-PBE-q6 GTH-PBE +Po GTH-PBE-q6 2 4 0.59250000 1 8.13432566 3 @@ -3373,7 +3562,7 @@ Po GTH-PBE-q6 GTH-PBE -0.44406387 0.89014943 1 0.46253238 # -At GTH-PBE-q7 GTH-PBE +At GTH-PBE-q7 2 5 0.58000000 1 14.21716853 3 @@ -3384,7 +3573,7 @@ At GTH-PBE-q7 GTH-PBE -0.38599845 0.85406059 1 0.45259467 # -Rn GTH-PBE-q8 GTH-PBE +Rn GTH-PBE-q8 2 6 0.57000000 1 16.20061781 3 @@ -3401,7 +3590,7 @@ Rn GTH-PBE-q8 GTH-PBE # ################################################################################ # -B GTH-PBESol-q3 GTH-PBESol +B GTH-PBESol-q3 2 1 0.42188166 2 -5.99194495 0.94658199 2 @@ -3414,12 +3603,12 @@ B GTH-PBESol-q3 GTH-PBESol # ################################################################################ # -H GTH-OLYP-q1 GTH-OLYP +H GTH-OLYP-q1 1 0.20000000 2 -4.16025705 0.71696182 0 # -O GTH-OLYP-q6 GTH-OLYP +O GTH-OLYP-q6 2 4 0.24340006 2 -16.34721549 2.41772603 2 diff --git a/tests/QS/regtest-as/be.inp b/tests/QS/regtest-as/be.inp index 2647e9cd9b..f6d7ff3c09 100644 --- a/tests/QS/regtest-as/be.inp +++ b/tests/QS/regtest-as/be.inp @@ -60,7 +60,7 @@ &END COORD &KIND Be BASIS_SET ORB DZV-GTH-PADE - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp index 5bb945ec36..956a851190 100644 --- a/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp +++ b/tests/QS/regtest-dm-ls-scf-3/C_TRS4.inp @@ -33,8 +33,8 @@ &END COORD # test that in a minimal basis we still get the proper trace &KIND C - BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET SZV-MOLOPT-GTH-q4 + POTENTIAL GTH-PBE-q4 &END KIND &TOPOLOGY &CENTER_COORDINATES diff --git a/tests/QS/regtest-kp-2/Ar_1.inp b/tests/QS/regtest-kp-2/Ar_1.inp index 3db4627f51..7ae5577bbd 100644 --- a/tests/QS/regtest-kp-2/Ar_1.inp +++ b/tests/QS/regtest-kp-2/Ar_1.inp @@ -51,7 +51,7 @@ &END COORD &KIND Ar BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE + POTENTIAL GTH-PADE-q8 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-kp-2/C_bs.inp b/tests/QS/regtest-kp-2/C_bs.inp index 2023438549..330bd17631 100644 --- a/tests/QS/regtest-kp-2/C_bs.inp +++ b/tests/QS/regtest-kp-2/C_bs.inp @@ -71,8 +71,8 @@ C 0.00000000 0.00000000 15.0 &END CELL &KIND C - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q4 + POTENTIAL GTH-PBE-q4 &END KIND &END SUBSYS &END FORCE_EVAL diff --git a/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp b/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp index 4a8e0d1325..57c9029bcd 100644 --- a/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp +++ b/tests/QS/regtest-pao-1/H2O_hybrid_ML.inp @@ -49,8 +49,8 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 @@ -61,8 +61,8 @@ &END PAO_DESCRIPTOR &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 ! disable pao for Oxygen &PAO_POTENTIAL MAXL 4 diff --git a/tests/QS/regtest-pao-1/H2_pao_MD.inp b/tests/QS/regtest-pao-1/H2_pao_MD.inp index cefa672f3f..8722ded9f4 100644 --- a/tests/QS/regtest-pao-1/H2_pao_MD.inp +++ b/tests/QS/regtest-pao-1/H2_pao_MD.inp @@ -45,8 +45,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-1/H2_pao_exp.inp b/tests/QS/regtest-pao-1/H2_pao_exp.inp index 4e6abfbe72..8acab10f2d 100644 --- a/tests/QS/regtest-pao-1/H2_pao_exp.inp +++ b/tests/QS/regtest-pao-1/H2_pao_exp.inp @@ -42,8 +42,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp index 604d1bd641..b7e510d7b5 100644 --- a/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_exp_checkgrad.inp @@ -43,8 +43,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-1/H2_pao_fock.inp b/tests/QS/regtest-pao-1/H2_pao_fock.inp index 2f07a3e262..895060a05e 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock.inp @@ -45,8 +45,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp index 287852a3dc..f77c5d60ff 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkforces.inp @@ -37,8 +37,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp index 6671bef76b..80cb971a7c 100644 --- a/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_fock_checkgrad.inp @@ -44,8 +44,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-1/H2_pao_gth.inp b/tests/QS/regtest-pao-1/H2_pao_gth.inp index 5c6ece7525..e915298c00 100644 --- a/tests/QS/regtest-pao-1/H2_pao_gth.inp +++ b/tests/QS/regtest-pao-1/H2_pao_gth.inp @@ -43,8 +43,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 10 diff --git a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp index 16ec476b1f..233ce5705a 100644 --- a/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_gth_checkgrad.inp @@ -44,8 +44,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 8 diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv.inp index a3a8a39c38..1404d72357 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv.inp @@ -51,8 +51,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp index 50ec98be78..e81afb8173 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkforces.inp @@ -38,7 +38,7 @@ &END COORD &KIND H BASIS_SET TZVP-ALL-PADE ! basis containing multiple sets - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp index a1e8b4b8b9..666e3d9bf3 100644 --- a/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp +++ b/tests/QS/regtest-pao-1/H2_pao_rotinv_checkgrad.inp @@ -48,8 +48,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 4 diff --git a/tests/QS/regtest-pao-1/H2_ref.inp b/tests/QS/regtest-pao-1/H2_ref.inp index 48bc79332b..57091d1f12 100644 --- a/tests/QS/regtest-pao-1/H2_ref.inp +++ b/tests/QS/regtest-pao-1/H2_ref.inp @@ -32,8 +32,8 @@ H 0.0 0.0 0.0 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 &END KIND &TOPOLOGY &CENTER_COORDINATES diff --git a/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp b/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp index 25b9fed134..4705a79760 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_check_grad.inp @@ -44,13 +44,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp b/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp index 59710d0409..aa14168607 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_eq_prim.inp @@ -44,13 +44,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 5 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 13 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp.inp b/tests/QS/regtest-pao-2/H2O_pao_exp.inp index 66db36bf3e..bad8eccf0a 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp.inp @@ -48,13 +48,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp index b5490c8e9a..01aeb6a40f 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster.inp @@ -50,13 +50,13 @@ H 2.2373131663 3.5277354616 3.5277353471 mol1 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp index ce867ff30a..cd90cb0da1 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp @@ -51,13 +51,13 @@ H 2.2373131663 3.5277354616 3.5277353471 mol1 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp index e69aee3091..39595c22f4 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_hybrid.inp @@ -48,13 +48,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 ! disable pao for Oxygen &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp index 53628bea0d..9644952bb6 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_restart.inp @@ -44,13 +44,13 @@ H 2.33835 -3.46159 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp b/tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp index 25590174ff..0997869577 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_exp_sp.inp @@ -50,13 +50,13 @@ H 2.2373131663 3.5277354616 3.5277353471 mol1 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_fock.inp b/tests/QS/regtest-pao-2/H2O_pao_fock.inp index 67ee5f28da..b7abf7f36e 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_fock.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_fock.inp @@ -46,13 +46,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp index e23e01371e..7dddc46c92 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_fock_hybrid.inp @@ -46,13 +46,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 ! disable pao for Oxygen &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_gth.inp b/tests/QS/regtest-pao-2/H2O_pao_gth.inp index ec5d6382e2..cf450c1a9a 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_gth.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_gth.inp @@ -45,8 +45,8 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 2 @@ -54,8 +54,8 @@ &END PAO_POTENTIAL &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 2 diff --git a/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp index aba8e3ee22..25cfc0283a 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_gth_hybrid.inp @@ -45,8 +45,8 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 2 @@ -54,8 +54,8 @@ &END PAO_POTENTIAL &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 ! disable pao for Oxygen &PAO_POTENTIAL MAXL 2 diff --git a/tests/QS/regtest-pao-2/H2O_pao_minimal.inp b/tests/QS/regtest-pao-2/H2O_pao_minimal.inp index 57eeb541eb..d3a6230e7e 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_minimal.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_minimal.inp @@ -44,13 +44,13 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET SZV-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &KIND O - BASIS_SET SZV-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET SZV-MOLOPT-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-2/H2O_pao_mixing.inp b/tests/QS/regtest-pao-2/H2O_pao_mixing.inp index 23b20d7f62..5390facf52 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_mixing.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_mixing.inp @@ -40,13 +40,13 @@ H 0.000000 0.757136 0.520545 &END COORD &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &END KIND &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &END KIND &END SUBSYS diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp index f86a938c64..a5a5de12e5 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv.inp @@ -57,16 +57,16 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 4 diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp index 889674aaff..dadcf30017 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp @@ -57,16 +57,16 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 ! disable pao for Oxygen &PAO_POTENTIAL MAXL 4 diff --git a/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp b/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp index c0a8b35872..5ccc3f0bc9 100644 --- a/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp +++ b/tests/QS/regtest-pao-2/H2O_pao_rotinv_restart.inp @@ -44,16 +44,16 @@ H 2.33835 -3.46159 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 4 &END PAO_POTENTIAL &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 PAO_BASIS_SIZE 4 &PAO_POTENTIAL MAXL 4 diff --git a/tests/QS/regtest-pao-2/H2O_ref.inp b/tests/QS/regtest-pao-2/H2O_ref.inp index 89bdc656a4..4b17fe0645 100644 --- a/tests/QS/regtest-pao-2/H2O_ref.inp +++ b/tests/QS/regtest-pao-2/H2O_ref.inp @@ -35,12 +35,12 @@ H 2.2373131663 3.5277354616 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES diff --git a/tests/QS/regtest-pao-2/H2O_ref2.inp b/tests/QS/regtest-pao-2/H2O_ref2.inp index fe509c4a21..9aa2198b8d 100644 --- a/tests/QS/regtest-pao-2/H2O_ref2.inp +++ b/tests/QS/regtest-pao-2/H2O_ref2.inp @@ -36,12 +36,12 @@ H 2.33835 -3.46159 3.5277353471 &END COORD &KIND H - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q1 + POTENTIAL GTH-PBE-q1 &END KIND &KIND O - BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-SR-GTH-q6 + POTENTIAL GTH-PBE-q6 &END KIND &TOPOLOGY &CENTER_COORDINATES diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp b/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp index 6fb48e2aae..507a75cc78 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_exp.inp @@ -38,7 +38,7 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q2 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp b/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp index f1633e13c7..4d28af445e 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_fock.inp @@ -38,7 +38,7 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q2 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp b/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp index 36ef60b076..2ee539eead 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_gth.inp @@ -38,7 +38,7 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q2 PAO_BASIS_SIZE 1 &PAO_POTENTIAL &END PAO_POTENTIAL diff --git a/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp b/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp index 6d09c5ef26..c2eae47b6b 100644 --- a/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp +++ b/tests/QS/regtest-pao-3/He_pao_initguess_rotinv.inp @@ -38,7 +38,7 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q2 PAO_BASIS_SIZE 1 &END KIND &TOPOLOGY diff --git a/tests/QS/regtest-pao-3/He_ref.inp b/tests/QS/regtest-pao-3/He_ref.inp index a350a1e95a..d2eebc152e 100644 --- a/tests/QS/regtest-pao-3/He_ref.inp +++ b/tests/QS/regtest-pao-3/He_ref.inp @@ -34,7 +34,7 @@ &END COORD &KIND He BASIS_SET DZVP-MOLOPT-SR-GTH - POTENTIAL GTH-PBE + POTENTIAL GTH-PBE-q2 &END KIND &TOPOLOGY &CENTER_COORDINATES diff --git a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp index 394dee558f..4f899e12e5 100644 --- a/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_overlap_checkforces.inp @@ -52,8 +52,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp index 0477a75318..7bd4286782 100644 --- a/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_pot_checkforces.inp @@ -52,8 +52,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp index 1826b8d7ae..fd58294cf9 100644 --- a/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_GP_r12_checkforces.inp @@ -52,8 +52,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp index 8d3ebb0d4f..0e74c32b68 100644 --- a/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_LAZY_checkforces.inp @@ -50,8 +50,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp index f8292e7a7c..2b65619e4e 100644 --- a/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp +++ b/tests/QS/regtest-pao-4/H2_NN_r12_checkforces.inp @@ -49,8 +49,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp b/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp index d6435f0cd2..9fa4562380 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.7_pao.inp @@ -56,8 +56,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp index 6c3e99b6ce..1d8859a149 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_GP.inp @@ -52,8 +52,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp index 5e0a537ae8..0abb015be3 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_LAZY.inp @@ -49,8 +49,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp index 87f68732da..bbab8d1b39 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_NN.inp @@ -49,8 +49,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp b/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp index 80c2ead4ce..46a8c6572d 100644 --- a/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_0.9_pao.inp @@ -56,8 +56,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0 diff --git a/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp b/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp index 73ded18a31..ab70ec4315 100644 --- a/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp +++ b/tests/QS/regtest-pao-4/H2_dist_1.2_pao.inp @@ -56,8 +56,8 @@ &END &END &KIND H - BASIS_SET DZVP-MOLOPT-GTH - POTENTIAL GTH-PBE + BASIS_SET DZVP-MOLOPT-GTH-q1 + POTENTIAL GTH-PBE-q1 PAO_BASIS_SIZE 1 &PAO_POTENTIAL MAXL 0