diff --git a/data/POTENTIAL b/data/POTENTIAL index a72760fb77..e919940de3 100644 --- a/data/POTENTIAL +++ b/data/POTENTIAL @@ -8,12 +8,12 @@ # ----------------------------------------------------- # # History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK) -# - Set default GTH PPs (12.08.2016,MK) -# - Last update (12.02.2021,MK) +# - Electronic configurations added (11.05.2000, MK) +# - GTH-PP for first-row transition metal added (18.03.2003, MK) +# - Automatic update (16.12.2003, MK) +# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK) +# - Set default GTH PPs (12.08.2016, MK) +# - Last update (26.06.2023, MK) # # Literature: - S. Goedecker, M. Teter, and J. Hutter, # Phys. Rev. B 54, 1703 (1996) @@ -118,6 +118,14 @@ Ne GTH-BLYP-q8 GTH-BLYP -1.07624528 0.15276372 1 0.33116999 # +Na GTH-BLYP-q1 + 1 + 0.69776697 1 -1.37447347 + 2 + 0.73364610 2 1.58066758 -0.03315581 + 0.04280397 + 0.89412359 1 0.32941028 +# Na GTH-BLYP-q9 GTH-BLYP 3 6 0.23396502 2 -2.68948346 -0.50947770 @@ -2542,6 +2550,426 @@ Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA -0.34412231 0.78833715 1 0.55774596 # +Ac GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.49000000 2 50.96215957 -5.77145929 + 4 + 0.42324630 3 -0.39699541 0.61809208 0.05360232 + -0.71076927 -0.13840059 + 0.10985206 + 0.40537372 3 6.14236235 -11.89294724 5.55391687 + 23.31834951 -13.14296611 + 9.34077583 + 0.78496695 2 0.23832322 0.60098946 + -0.68145799 + 0.33009159 1 -15.90234948 +# +Ac GTH-PADE-q29 GTH-LDA-q29 + 6 12 11 + 0.24500000 2 168.81599390 -8.22316581 + 4 + 0.18210253 3 -5.02641077 37.09621463 -22.41074503 + -84.34208668 57.86429485 + -45.92836019 + 0.18706012 3 -7.58310543 7.23264201 -4.95493973 + -16.80699642 11.72552751 + -8.33339469 + 0.30674176 2 1.29796313 -1.76001284 + 1.99566698 + 0.23547253 1 0.12648685 +# +Th GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.49000000 2 49.87527847 -5.00489107 + 4 + 0.44143389 3 -1.67756369 1.34777168 -0.00498825 + -1.74807915 0.01287961 + -0.01022287 + 0.39280926 3 5.49333669 -8.35575070 3.50622138 + 15.72398142 -8.29723416 + 5.89688840 + 0.77182095 2 0.19225660 0.60836949 + -0.68982616 + 0.32933743 1 -16.27257311 +# +Th GTH-PADE-q30 GTH-LDA-q30 + 6 12 12 + 0.24500000 2 166.87172630 -9.94708736 + 4 + 0.18041822 3 -4.92036916 38.60944966 -23.49473392 + -88.05877276 60.66314214 + -48.14987635 + 0.18030408 3 -8.89717062 9.90396275 -6.22549124 + -22.08302023 14.73220115 + -10.47025362 + 0.34711740 2 1.56649500 -1.99045889 + 2.25696824 + 0.21173600 1 -1.43520455 +# +Pa GTH-PADE-q13 GTH-LDA-q13 + 4 6 1 2 + 0.48500000 2 50.21042987 -4.67785813 + 4 + 0.43388667 3 -2.49630146 2.04513205 -0.29381450 + -3.11814345 0.75862579 + -0.60214055 + 0.37922776 3 4.68560635 -7.78484240 3.17450754 + 14.49622067 -7.51225596 + 5.33900022 + 0.73009135 2 0.34655494 0.49045139 + -0.55611961 + 0.32693110 1 -16.53360481 +# +Pa GTH-PADE-q31 GTH-LDA-q31 + 6 12 11 2 + 0.24250000 2 169.55767380 -10.19164913 + 4 + 0.17742096 3 -5.44638351 41.62554474 -25.43795061 + -95.11317695 65.68050606 + -52.13228551 + 0.18113300 3 -7.25025958 -0.58881580 1.96491582 + 3.96798143 -4.64983952 + 3.30466565 + 0.34273192 2 1.92255965 -2.50092459 + 2.83578194 + 0.21689343 1 -1.72171982 +# +U GTH-PADE-q14 GTH-LDA-q14 + 4 6 1 3 + 0.48000000 2 48.91835510 -4.65380016 + 4 + 0.49280549 3 -1.29355222 0.34963659 0.64363135 + 0.59548757 -1.66184899 + 1.31905175 + 0.39699473 3 4.00438886 -5.39520314 2.49158079 + 10.53179247 -5.89615629 + 4.19042960 + 0.67698822 2 0.56202433 0.45941134 + -0.52092350 + 0.32136994 1 -16.59071643 +# +U GTH-PADE-q32 GTH-LDA-q32 + 6 12 11 3 + 0.24000000 2 168.30048480 -9.54947058 + 4 + 0.17557395 3 -5.68476760 43.86280167 -26.92623622 + -100.42216000 69.52324297 + -55.18236337 + 0.18257774 3 -7.23487214 1.08239686 -0.03559265 + -1.33996558 0.08422759 + -0.05986099 + 0.33494065 2 2.23454409 -3.00781223 + 3.41053849 + 0.21974441 1 -2.12558124 +# +Np GTH-PADE-q15 GTH-LDA-q15 + 4 6 1 4 + 0.47500000 2 47.41752938 -4.29399238 + 4 + 0.47991958 3 -1.33870785 0.82365076 0.39509569 + -0.42070538 -1.02013268 + 0.80970521 + 0.39538002 3 4.00201954 -3.76024214 1.52076333 + 6.98101751 -3.59878287 + 2.55767410 + 0.68848297 2 0.38448383 0.53471269 + -0.60630720 + 0.31620990 1 -16.83541963 +# +Np GTH-PADE-q33 GTH-LDA-q33 + 6 12 11 4 + 0.23750000 2 169.20405090 -9.99299996 + 4 + 0.17239002 3 -3.73727990 45.46966403 -28.59877410 + -105.21699340 73.84171721 + -58.61004604 + 0.18198697 3 -5.20150456 -2.14654486 1.69527836 + 5.36220606 -4.01176081 + 2.85117972 + 0.32972661 2 2.38695303 -3.14342811 + 3.56431245 + 0.21994233 1 -2.14290505 +# +Pu GTH-PADE-q16 GTH-LDA-q16 + 4 6 0 6 + 0.47000000 2 47.45124733 -3.54897313 + 4 + 0.46119535 3 -2.43825620 1.59744305 0.32958855 + -1.52621429 -0.85099398 + 0.67545553 + 0.35860673 3 3.02563169 -3.05562371 0.49731368 + 4.44341417 -1.17685896 + 0.83639992 + 0.66919182 2 0.44060277 0.39248064 + -0.44503121 + 0.31665469 1 -17.01355118 +# +Pu GTH-PADE-q34 GTH-LDA-q34 + 6 12 10 6 + 0.23500000 2 167.66884840 -9.86812047 + 4 + 0.17078391 3 -2.89871892 44.65085852 -28.40421993 + -103.84347760 73.33938049 + -58.21132863 + 0.16520600 3 -7.11855563 3.15633349 -2.70427652 + -8.23683214 6.39948626 + -4.54814888 + 0.32944770 2 2.70299077 -3.44741765 + 3.90900419 + 0.22083468 1 -2.12563334 +# +Am GTH-PADE-q17 GTH-LDA-q17 + 4 6 0 7 + 0.46500000 2 46.56622033 -3.48413796 + 4 + 0.46689541 3 -2.07710333 1.25814233 0.55899394 + -0.71505106 -1.44331614 + 1.14559667 + 0.33352003 3 4.12938059 -5.47319205 2.48814303 + 10.61834684 -5.88802107 + 4.18464785 + 0.65855719 2 0.41642559 0.43044271 + -0.48807616 + 0.31113391 1 -17.29824454 +# +Am GTH-PADE-q35 GTH-LDA-q35 + 6 12 10 7 + 0.23250000 2 169.46800700 -10.16239620 + 4 + 0.16891292 3 -3.40823892 45.64615298 -28.88701863 + -105.91366940 74.58596138 + -59.20077153 + 0.16162046 3 -7.44866076 5.97256151 -5.14269235 + -15.62862854 12.16983131 + -8.64916376 + 0.32413432 2 3.12075382 -3.96829791 + 4.49962688 + 0.22072229 1 -2.24956217 +# +Cm GTH-PADE-q18 GTH-LDA-q18 + 4 6 1 7 + 0.46000000 2 44.50621749 -2.77391345 + 4 + 0.45947256 3 -2.27933329 1.82258774 0.39023232 + -1.71823775 -1.00757551 + 0.79973827 + 0.39820886 3 1.17228839 0.66084531 -0.76589315 + -2.05701802 1.81243400 + -1.28810647 + 0.66591913 2 0.24987082 0.50601659 + -0.57376888 + 0.30864176 1 -17.27054370 +# +Cm GTH-PADE-q36 GTH-LDA-q36 + 6 12 11 7 + 0.23000000 2 169.60848300 -9.75498899 + 4 + 0.16864495 3 -5.02261449 46.04247043 -28.59222091 + -105.94582450 73.82479695 + -58.59661600 + 0.15904152 3 -7.15904010 4.08267873 -3.16066010 + -10.09270767 7.47948694 + -5.31571109 + 0.31283092 2 3.01179256 -3.93792483 + 4.46518705 + 0.21694145 1 -2.65301234 +# +Bk GTH-PADE-q19 GTH-LDA-q19 + 4 6 0 9 + 0.45500000 2 44.89407939 -2.82482879 + 4 + 0.44714913 3 -2.44455590 2.21662721 0.27998161 + -2.40626329 -0.72290942 + 0.57379156 + 0.32207789 3 3.74614356 0.77692877 -1.90239842 + -4.08647776 4.50189634 + -3.19952165 + 0.62880944 2 0.43133739 0.40395712 + -0.45804431 + 0.30365003 1 -17.79595077 +# +Bk GTH-PADE-q37 GTH-LDA-q37 + 6 12 10 9 + 0.22750000 2 169.60578390 -10.57061301 + 4 + 0.16676521 3 -2.25466711 43.75306294 -27.76419566 + -101.64342900 71.68684495 + -56.89966920 + 0.15065592 3 -2.58919555 -2.79899500 -0.73991812 + 2.07996473 1.75096584 + -1.24442074 + 0.31397326 2 3.14997301 -3.81169176 + 4.32205220 + 0.20837218 1 -2.83493744 +# +Cf GTH-PADE-q20 GTH-LDA-q20 + 4 6 0 10 + 0.45000000 2 42.88887938 -2.10550607 + 4 + 0.45258320 3 -2.52472648 2.04323094 0.54105048 + -1.75778113 -1.39698632 + 1.10882352 + 0.39588597 3 0.26196681 1.83521038 -1.28746517 + -4.31488336 3.04669865 + -2.16530492 + 0.61205655 2 0.44056582 0.36210195 + -0.41058502 + 0.30214176 1 -17.66171245 +# +Cf GTH-PADE-q38 GTH-LDA-q38 + 6 12 10 10 + 0.22500000 2 169.95376700 -9.58336306 + 4 + 0.16592450 3 -5.44316982 47.46136328 -29.39576092 + -109.08456520 75.89952832 + -60.24338297 + 0.14951098 3 -6.68670830 9.64518695 -7.69346039 + -24.22077733 18.20605018 + -12.93913657 + 0.30749995 2 4.35423506 -5.54276313 + 6.28490264 + 0.21732723 1 -2.77660385 +# +Es GTH-PADE-q21 GTH-LDA-q21 + 4 6 0 11 + 0.44500000 2 41.49567519 -1.72675445 + 4 + 0.45151576 3 -2.43020431 2.03406915 0.66895842 + -1.53791103 -1.72724320 + 1.37095679 + 0.39173051 3 -0.00548619 2.77069720 -1.84812253 + -6.35517529 4.37345613 + -3.10823850 + 0.59942433 2 0.44196866 0.35791371 + -0.40583600 + 0.29835517 1 -17.81123050 +# +Es GTH-PADE-q39 GTH-LDA-q39 + 6 12 10 11 + 0.22250000 2 170.20612880 -9.35257848 + 4 + 0.16400235 3 -5.40750213 49.28522630 -30.61035278 + -113.41469610 79.03559102 + -62.73255557 + 0.14641171 3 -6.37894930 10.54211885 -9.51836848 + -28.32023511 22.52457092 + -16.00833223 + 0.30249339 2 4.94977081 -6.27917535 + 7.11991560 + 0.21779864 1 -2.81483897 +# +Fm GTH-PADE-q22 GTH-LDA-q22 + 4 6 0 12 + 0.44000000 2 39.92429616 -1.33980993 + 4 + 0.45086869 3 -2.28670647 1.99627428 0.80856198 + -1.26205286 -2.08769805 + 1.65705895 + 0.38013543 3 -0.21060242 3.77243604 -2.63718448 + -8.85411648 6.24071751 + -4.43531108 + 0.59926169 2 0.35790400 0.40218689 + -0.45603706 + 0.29484225 1 -17.87461540 +# +Fm GTH-PADE-q40 GTH-LDA-q40 + 6 12 10 12 + 0.22000000 2 170.56726180 -9.24043151 + 4 + 0.16315902 3 -5.72742563 49.65646785 -30.71733564 + -114.06797450 79.31181959 + -62.95180520 + 0.14377000 3 -4.82353993 10.48446444 -9.11812661 + -27.58567583 21.57742580 + -15.33519113 + 0.29766121 2 5.39272855 -6.77491968 + 7.68203684 + 0.21641138 1 -2.88318828 +# +Md GTH-PADE-q23 GTH-LDA-q23 + 4 6 0 13 + 0.43500000 2 38.69487281 -1.16554631 + 4 + 0.44853959 3 -2.03615699 1.96254623 0.93286636 + -1.01632904 -2.40865059 + 1.91180714 + 0.42981446 3 -0.24175435 1.87953172 -0.84089522 + -3.62385422 1.98992128 + -1.41424762 + 0.58435627 2 0.38421854 0.41584344 + -0.47152214 + 0.29041671 1 -18.04214205 +# +Md GTH-PADE-q41 GTH-LDA-q41 + 6 12 10 13 + 0.21750000 2 171.21975470 -8.96585330 + 4 + 0.16277624 3 -6.93805520 50.06791998 -30.43447080 + -114.13907720 78.58146571 + -62.37210478 + 0.14264709 3 -4.66017644 11.84657505 -10.64167808 + -31.73382767 25.18280659 + -17.89755442 + 0.29264317 2 6.20916266 -7.78755324 + 8.83025537 + 0.21520316 1 -3.03041931 +# +No GTH-PADE-q24 GTH-LDA-q24 + 4 6 0 14 + 0.43000000 2 37.64993707 -0.71035344 + 4 + 0.44606523 3 -2.12290880 1.89514994 1.18588141 + -0.51779180 -3.06193263 + 2.43033368 + 0.44030926 3 -0.44365586 1.70373384 -0.58231627 + -2.98535285 1.37801181 + -0.97936032 + 0.58590977 2 0.29720777 0.42743294 + -0.48466340 + 0.28762698 1 -18.23169072 +# +No GTH-PADE-q42 GTH-LDA-q42 + 6 12 10 14 + 0.21500000 2 170.20112220 -8.36649541 + 4 + 0.16108022 3 -6.54768774 51.78832161 -31.74970248 + -118.49933070 81.97737930 + -65.06752763 + 0.14343215 3 -3.12095351 11.22816211 -9.93301526 + -29.82229610 23.50580431 + -16.70569997 + 0.28784304 2 6.66352087 -8.30436850 + 9.41626879 + 0.21423411 1 -3.09688705 +# +Lr GTH-PADE-q25 GTH-LDA-q25 + 4 7 0 14 + 0.42500000 2 36.50044813 -0.04513472 + 4 + 0.43925289 3 -2.40921806 2.25255734 1.27165892 + -0.83968563 -3.28340920 + 2.60612526 + 0.40203493 3 -0.96542156 3.63264077 -1.29954169 + -6.46173726 3.07527694 + -2.18561566 + 0.55453852 2 0.37725597 0.38451952 + -0.43600416 + 0.28435978 1 -18.63735470 +# +Lr GTH-PADE-q43 GTH-LDA-q43 + 6 13 10 14 + 0.21250000 2 169.88067920 -19.18433618 + 4 + 0.15822452 3 16.51790480 29.59009405 -23.64255937 + -76.65527284 61.04482580 + -48.45282837 + 0.18971618 3 7.32522979 6.94342186 -6.20871752 + -18.55213532 14.69250728 + -10.44204297 + 0.50138601 2 1.63784418 -0.09640327 + 0.10931104 + 0.23146733 1 -0.76015820 +# ################################################################################ # # PBE functional @@ -2611,6 +3039,14 @@ Ne GTH-PBE-q8 GTH-PBE -1.07624528 0.19547452 1 -0.23629360 # +Na GTH-PBE-q1 + 1 + 0.71392610 1 -3.15164518 + 2 + 0.76012915 2 1.91260929 -0.16720348 + 0.21585877 + 0.88846911 1 0.50929900 +# Na GTH-PBE-q9 GTH-PBE 3 6 0.23652322 2 0.29510499 -0.91388488 @@ -3637,7 +4073,105 @@ Rn GTH-PBE-q8 GTH-PBE -0.36108613 0.80634271 1 0.51103874 # +Ac GTH-PBE-q11 + 4 6 1 + 0.49000000 2 50.86278137 -5.56775618 + 4 + 0.44384106 3 -0.55259847 0.36562397 0.25928729 + -0.05028771 -0.66947689 + 0.53138081 + 0.41295605 3 5.60565848 -12.44607652 6.23145651 + 25.10082107 -14.74631754 + 10.48028621 + 0.78831284 2 0.23978903 0.59309731 + -0.67250914 + 0.33073367 1 -15.95176502 +# +Ac GTH-PBE-q29 + 6 12 11 + 0.24500000 2 169.29361550 -8.10434686 + 4 + 0.18169972 3 -5.60439736 37.18754496 -22.25653646 + -84.20917336 57.46613003 + -45.61232666 + 0.18759093 3 -7.64352726 7.16510286 -4.96037917 + -16.73613886 11.73839956 + -8.34254292 + 0.30637345 2 1.34627068 -1.80232651 + 2.04364617 + 0.22824512 1 0.31138755 +# +Th GTH-PBE-q12 + 4 6 2 + 0.49000000 2 49.55786674 -4.67207708 + 4 + 0.47719227 3 -1.54609024 0.60552239 0.52950749 + 0.07951795 -1.36718245 + 1.08516743 + 0.40325107 3 4.23867639 -8.43955358 4.30258971 + 17.14897015 -10.18178561 + 7.23624912 + 0.76746894 2 0.21347167 0.59047854 + -0.66953973 + 0.32932562 1 -16.52656902 +# +Th GTH-PBE-q30 + 6 12 12 + 0.24500000 2 150.17650670 -10.79015291 + 4 + 0.18436526 3 6.60182674 24.82667391 -17.66431486 + -60.78210847 45.60906486 + -36.20107295 + 0.20655405 3 2.90515075 1.68676545 -1.08697871 + -3.80546158 2.57226111 + -1.82811964 + 0.55016400 2 0.70703414 -0.46593421 + 0.52831973 + 0.26468612 1 -0.00859379 +# +Pa GTH-PBE-q13 + 4 6 1 2 + 0.48500000 2 49.77782695 -4.30053945 + 4 + 0.44874423 3 -2.43863000 1.74395212 0.07202510 + -2.13428368 -0.18596800 + 0.14760752 + 0.38796622 3 3.50631823 -8.02041241 3.95093319 + 16.06758115 -9.34961439 + 6.64482061 + 0.72646559 2 0.37393007 0.46173976 + -0.52356367 + 0.32684068 1 -16.76263558 +# +Pa GTH-PBE-q31 + 6 12 11 2 + 0.24250000 2 150.19882800 -11.12938771 + 4 + 0.18605205 3 5.07903486 22.40141671 -15.44204321 + -54.03658977 39.87118412 + -31.64677130 + 0.20027122 3 2.86840165 4.15031405 -5.05059781 + -13.31919290 11.95189583 + -8.49427586 + 0.54434590 2 0.77426912 -0.49954660 + 0.56643260 + 0.26125191 1 -0.11570212 +# U GTH-PBE-q14 + 4 6 1 3 + 0.48000000 2 48.87354675 -4.57722931 + 4 + 0.51499893 3 -0.73990759 -1.07065191 1.73529671 + 4.20466597 -4.48051683 + 3.55629998 + 0.41059364 3 3.52751886 -6.61726350 3.86441907 + 14.26332017 -9.14488462 + 6.49931808 + 0.67842129 2 0.54138665 0.47808584 + -0.54209839 + 0.32142444 1 -16.65721471 +# +U GTH-PBE-q14_old 4 6 1 3 0.48000000 2 48.86182633 -4.59713581 4 @@ -3651,6 +4185,328 @@ U GTH-PBE-q14 -0.54631852 0.32134043 1 -16.65115610 # +U GTH-PBE-q32 + 6 12 11 3 + 0.24000000 2 151.02187550 -12.05891406 + 4 + 0.18451083 3 6.45135424 21.38433629 -15.12658774 + -52.21045623 39.05668160 + -31.00027996 + 0.21191696 3 3.72006430 1.75029297 -1.30654851 + -4.24617857 3.09185809 + -2.19739997 + 0.52782702 2 0.96820465 -0.63182672 + 0.71642416 + 0.25665503 1 -0.15828618 +# +Np GTH-PBE-q15 + 4 6 1 4 + 0.47500000 2 47.17711220 -4.09308134 + 4 + 0.48369207 3 -1.30014321 0.61954051 0.64637991 + 0.25151365 -1.66894576 + 1.32468463 + 0.40142671 3 3.44726937 -4.41662851 2.29992159 + 9.05484401 -5.44260785 + 3.86809031 + 0.68727669 2 0.38507600 0.54049482 + -0.61286352 + 0.31619745 1 -16.93327340 +# +Np GTH-PBE-q33 + 6 12 11 4 + 0.23750000 2 151.39125680 -12.82282941 + 4 + 0.18401127 3 7.33369457 20.33167549 -14.63754866 + -50.05605486 37.79398812 + -29.99804809 + 0.21205753 3 4.39597852 1.53903746 -1.47128562 + -4.27047986 3.48169724 + -2.47446072 + 0.51543337 2 1.15871234 -0.75460740 + 0.85564436 + 0.24971313 1 -0.21093255 +# +Pu GTH-PBE-q16 + 4 6 0 6 + 0.47000000 2 47.05386065 -3.39784374 + 4 + 0.46598786 3 -2.27131898 1.35504929 0.56822623 + -0.82514108 -1.46715381 + 1.16451723 + 0.37095949 3 2.12604787 -4.53511193 2.01122399 + 8.71439802 -4.75942465 + 3.38254838 + 0.67138733 2 0.41632791 0.42152676 + -0.47796642 + 0.31645669 1 -17.04937375 +# +Pu GTH-PBE-q34 + 6 12 10 6 + 0.23500000 2 151.95017040 -12.95192448 + 4 + 0.17966939 3 8.83843700 21.41647102 -15.79253765 + -53.33510961 40.77615688 + -32.36507116 + 0.21630614 3 4.66845522 0.06752658 0.79026374 + 1.23577007 -1.87010534 + 1.32909380 + 0.50472158 2 1.22835902 -0.79838388 + 0.90528222 + 0.24734238 1 -0.31410592 +# +Am GTH-PBE-q17 + 4 6 0 7 + 0.46500000 2 46.44887653 -3.30689271 + 4 + 0.46243064 3 -2.19968854 1.43425237 0.56205899 + -0.93742284 -1.45123007 + 1.15187816 + 0.35059857 3 2.62463698 -5.50394626 3.23372903 + 11.89602270 -7.65239956 + 5.43860102 + 0.65670875 2 0.41682240 0.43799579 + -0.49664054 + 0.31134893 1 -17.37147973 +# +Am GTH-PBE-q35 + 6 12 10 7 + 0.23250000 2 153.36102340 -13.56557120 + 4 + 0.18042891 3 8.20318779 20.67276239 -15.00963605 + -51.10159635 38.75471363 + -30.76060032 + 0.21067831 3 4.43905307 2.72665710 -2.33718712 + -7.11728430 5.53079418 + -3.93076481 + 0.49345528 2 1.37810717 -0.89158857 + 1.01096641 + 0.24177902 1 -0.38222766 +# +Cm GTH-PBE-q18 + 4 6 1 7 + 0.46000000 2 44.45830128 -2.71887795 + 4 + 0.46326460 3 -2.16436562 1.49184357 0.65470856 + -0.86107822 -1.69045023 + 1.34175327 + 0.39503633 3 1.25462181 -0.75701346 0.41004826 + 1.57837822 -0.97035129 + 0.68963381 + 0.66912314 2 0.21991444 0.53681111 + -0.60868658 + 0.30849011 1 -17.31871635 +# +Cm GTH-PBE-q36 + 6 12 11 7 + 0.23000000 2 153.86693490 -14.51781101 + 4 + 0.17988987 3 9.56685306 20.12883276 -15.08850068 + -50.52765955 38.95834123 + -30.92222472 + 0.21586940 3 4.04269291 4.22682599 -3.87874356 + -11.45876445 9.17878255 + -6.52340952 + 0.47799309 2 1.71071732 -1.11919866 + 1.26905199 + 0.23572580 1 -0.36643270 +# +Bk GTH-PBE-q19 + 4 6 0 9 + 0.45500000 2 44.64186925 -2.69685384 + 4 + 0.45375340 3 -2.34328551 1.81248829 0.54181679 + -1.45864725 -1.39896494 + 1.11039400 + 0.32483862 3 2.58291606 -2.42067503 1.01693814 + 4.55722823 -2.40651487 + 1.71032290 + 0.63190588 2 0.40787660 0.42192985 + -0.47842348 + 0.30342938 1 -17.85867446 +# +Bk GTH-PBE-q37 + 6 12 10 9 + 0.22750000 2 157.20358530 -15.01495194 + 4 + 0.17418124 3 10.89717621 22.11164905 -16.80972407 + -55.88703442 43.40252091 + -34.44968298 + 0.21045446 3 5.12438726 2.15881019 -2.43781778 + -6.61293349 5.76892980 + -4.10000905 + 0.46527745 2 1.79944113 -1.18965343 + 1.34894020 + 0.23449895 1 -0.44121587 +# +Cf GTH-PBE-q20 + 4 6 0 10 + 0.45000000 2 42.65705689 -1.99079140 + 4 + 0.45169482 3 -2.49855036 2.04787296 0.58883859 + -1.68604659 -1.52037469 + 1.20676000 + 0.38905456 3 0.49891279 0.78623141 -0.25770714 + -1.35932463 0.60984640 + -0.43342108 + 0.61157533 2 0.42969828 0.38649613 + -0.43824541 + 0.30212964 1 -17.67294232 +# +Cf GTH-PBE-q38 + 6 12 10 10 + 0.22500000 2 160.33879830 -16.13294644 + 4 + 0.17230981 3 11.50123620 21.48503767 -16.44505300 + -54.48494507 42.46094427 + -33.70232969 + 0.20728053 3 5.34829494 3.44973044 -3.74760122 + -10.32096060 8.86844313 + -6.30284965 + 0.45814869 2 2.00378277 -1.30119439 + 1.47541575 + 0.22750377 1 -0.47067063 +# +Es GTH-PBE-q21 + 4 6 0 11 + 0.44500000 2 41.36910069 -1.61553886 + 4 + 0.44921419 3 -2.46227013 2.14705560 0.63813182 + -1.73391539 -1.64764927 + 1.30778106 + 0.38141624 3 0.15381370 1.99990725 -1.20441633 + -4.37149168 2.85016925 + -2.02563042 + 0.60081899 2 0.42659115 0.37379402 + -0.42384258 + 0.29832735 1 -17.84920902 +# +Es GTH-PBE-q39 + 6 12 10 11 + 0.22250000 2 161.00235540 -16.65689444 + 4 + 0.16861568 3 13.86620129 22.35885774 -17.79750045 + -57.81279786 45.95294855 + -36.47402216 + 0.20657960 3 5.66510506 3.88441746 -4.00029016 + -11.25597775 9.46641428 + -6.72783092 + 0.44738123 2 2.26690718 -1.47855560 + 1.67652446 + 0.22782525 1 -0.45755416 +# +Fm GTH-PBE-q22 + 4 6 0 12 + 0.44000000 2 39.77442009 -1.22954559 + 4 + 0.45062121 3 -2.25056366 1.91752152 0.91244626 + -0.99141569 -2.35592611 + 1.86995838 + 0.37569626 3 -0.12292150 3.27197765 -2.11397661 + -7.39090483 5.00258172 + -3.55536141 + 0.59902206 2 0.34962852 0.41940397 + -0.47555941 + 0.29487420 1 -17.88838894 +# +Fm GTH-PBE-q40 + 6 12 10 12 + 0.22000000 2 163.79147600 -17.49470258 + 4 + 0.16722316 3 14.00235465 22.69632840 -18.01552322 + -58.60308468 46.51588094 + -36.92083590 + 0.20302705 3 5.74975378 5.38216141 -5.92530072 + -16.23298131 14.02182072 + -9.96538247 + 0.44045308 2 2.45856295 -1.58020240 + 1.79178110 + 0.22281579 1 -0.48883806 +# +Md GTH-PBE-q23 + 4 6 0 13 + 0.43500000 2 38.62992726 -1.08247653 + 4 + 0.44976970 3 -2.00304598 1.79624795 1.05832457 + -0.59758109 -2.73258229 + 2.16891995 + 0.43071097 3 -0.04514858 1.16684513 -0.22635812 + -1.75748152 0.53566107 + -0.38069717 + 0.58425155 2 0.37529137 0.43167387 + -0.48947216 + 0.29044722 1 -18.06344708 +# +Md GTH-PBE-q41 + 6 12 10 13 + 0.21750000 2 164.84178560 -17.72713303 + 4 + 0.16451875 3 15.18118318 24.04917018 -19.32054140 + -62.47220814 49.88542339 + -39.59532730 + 0.20313527 3 5.79843419 5.63524451 -5.47750817 + -15.78692695 12.96215013 + -9.21226895 + 0.42748516 2 2.72674274 -1.79169651 + 2.03159289 + 0.21769826 1 -0.55790731 +# +No GTH-PBE-q24 + 4 6 0 14 + 0.43000000 2 37.58090142 -0.67005129 + 4 + 0.44556594 3 -2.06739131 1.85889273 1.22826091 + -0.40205367 -3.17135603 + 2.51718581 + 0.44053299 3 -0.24703264 1.14977253 -0.13673728 + -1.58807591 0.32357945 + -0.22996964 + 0.58685336 2 0.28132974 0.45492737 + -0.51583915 + 0.28747796 1 -18.24347081 +# +No GTH-PBE-q42 + 6 12 10 14 + 0.21500000 2 164.49178550 -17.49236577 + 4 + 0.16501453 3 13.99527229 25.39710570 -19.88371932 + -65.12839436 51.33954253 + -40.74949858 + 0.20043639 3 4.50131504 10.07888376 -9.44399224 + -27.64830288 22.34856462 + -15.88324359 + 0.43403789 2 2.62261276 -1.59475356 + 1.80828056 + 0.21793802 1 -0.68417292 +# +Lr GTH-PBE-q25 + 4 7 0 14 + 0.42500000 2 36.54066192 -0.00767878 + 4 + 0.43955777 3 -2.32658221 2.05020483 1.43364824 + -0.31497401 -3.70166384 + 2.93810459 + 0.39882431 3 -0.77935366 3.19652746 -0.87079739 + -5.23192716 2.06068274 + -1.46453817 + 0.55846666 2 0.34401143 0.42048558 + -0.47678583 + 0.28431075 1 -18.65156321 +# +Lr GTH-PBE-q43 + 6 13 10 14 + 0.21250000 2 170.63112790 -19.14775592 + 4 + 0.15729110 3 16.72930484 29.90547543 -23.91335183 + -77.50287243 61.74400893 + -49.00778777 + 0.18921395 3 9.61249475 0.70562193 -0.89206691 + -2.32005848 2.11101562 + -1.50031001 + 0.50058902 2 1.64930176 -0.13507301 + 0.15315840 + 0.22891982 1 -0.78476961 +# ################################################################################ # # PBESOL functional