element(s): ['H', 'O'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2683', '0.48035267', '0.9918121', '90.0073', '90.0016', '89.9963', '0.053779792', '0.14236908', '0.087941897', '0.55435801', '0.10930152', '0.91228797', '0.59879635', '0.39200954', '0.04271239', '0.92512891', '0.26465335', '0.84309819', '0.78005029', '0.19543291', '0.72543246', '0.21981212', '0.55381958', '0.22573931', '0.074946076', '0.48396064', '0.34361897', '0.44565947', '0.64165224', '0.4116287', '0.40099259', '0.35918711', '0.54204555', '0.85012776', '0.73262617', '0.08108566', '0.72781052', '0.81542126', '0.2205671', '0.22848146', '0.43523769', '0.77976089', '0.90131231', '0.88914274', '0.4582326', '0.35085497', '0.51854994', '0.91909136', '0.098439389', '0.85936728', '0.95778114', '0.72031585', '0.69594988', '0.7735814', '0.57508909', '0.76619829', '0.65629544', '0.64892026', '0.23213451', '0.41898149', '0.77176492', '0.31485221', '0.28008761', '0.42493568', '0.98513942', '0.15658083', '0.27963161', '0.054112211', '0.27391705', '0.14960492', '0.016850772', '0.58116413', '0.27243202', '0.93475836', '0.72020306', '0.94601905', '0.60603637', '0.58830306', '0.50842284', '0.25036264', '0.001444375', '0.86070926', '0.37280138', '0.75451575', '0.13944476', '0.37627521', '0.25476269', '0.49143721', '0.50072833', '0.500814', '0.75575535', '0.63502666', '0.13993499', '0.25640824', '0.61583091', '0.86022023', '0.9917667', '0.74746044', '0.49920156', '0.24426397', '0.11480498', '0.63966207', '0.36022692', '0.87665422', '0.24485441', '0.74369314', '0.13451893', '0.36045335', '0.63992681', '0.8737381', '0.74480851', '0.0079813658', '0.0012351561', '0.99878983'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.0879419 0.94622021 0.85763092] [0.91228797 0.44564199 0.89069848] [0.04271239 0.40120365 0.60799046] [0.84309819 0.07487109 0.73534665] [0.72543246 0.21994971 0.80456709] [0.22573931 0.78018788 0.44618042] [0.34361897 0.92505392 0.51603936] [0.4116287 0.55434053 0.35834776] [0.54204555 0.59900741 0.64081289] [0.08108566 0.14987224 0.26737383] [0.2205671 0.27218948 0.18457874] [0.77976089 0.77151854 0.56476231] [0.4582326 0.09868769 0.11085726] [0.91909136 0.64914503 0.48145006] [0.95778114 0.90156061 0.14063272] [0.7735814 0.27968415 0.30405012] [0.65629544 0.42491091 0.23380171] [0.41898149 0.35107974 0.76786549] [0.28008761 0.22823508 0.68514779] [0.15658083 0.57506432 0.01486058] [0.27391705 0.72036839 0.94588779] [0.58116413 0.85039508 0.98314923] [0.72020306 0.72756798 0.06524164] [0.58830306 0.05398095 0.39396363] [0.00144437 0.49157716 0.74963736] [0.75451575 0.13929074 0.62719862] [0.25476269 0.86055524 0.62372479] [0.500814 0.50856279 0.49927167] [0.13993499 0.24424465 0.36497334] [0.86022023 0.74359176 0.38416909] [0.49920156 0.0082333 0.25253956] [0.63966207 0.75573603 0.88519502] [0.24485441 0.63977308 0.12334578] [0.36045335 0.25630686 0.86548107] [0.74480851 0.36007319 0.1262619 ] [0.99878983 0.99201863 0.99876484]] spacegroup = 1 cell = [[8.2006, 0, 0], [0.0002308944936374, 8.2682999967761, 0], [0.00050603046451165, 0.00025646706392097, 3.9716999594831]] ========================================= Step Time Energy fmax BFGS: 0 15:00:09 -123.155601 8.684002 BFGS: 1 15:00:10 -115.017708 31.050263 BFGS: 2 15:00:10 -124.789522 8.969552 BFGS: 3 15:00:10 -121.964289 21.731055 BFGS: 4 15:00:10 -125.004638 9.112781 BFGS: 5 15:00:11 -121.091918 43.112089 BFGS: 6 15:00:11 -123.987968 14.466340 BFGS: 7 15:00:11 -122.742353 16.466803 BFGS: 8 15:00:11 -122.882132 48.275427 BFGS: 9 15:00:11 -123.522222 20.346193 BFGS: 10 15:00:11 -122.475168 47.331007 BFGS: 11 15:00:11 -123.012015 23.566542 BFGS: 12 15:00:12 -121.964796 51.455332 BFGS: 13 15:00:12 -121.610554 59.360930 BFGS: 14 15:00:12 -122.560325 70.117944 BFGS: 15 15:00:12 -124.531143 12.047602 BFGS: 16 15:00:12 -122.274917 31.228225 BFGS: 17 15:00:13 -123.380924 27.496615 BFGS: 18 15:00:13 -124.716431 29.778338 BFGS: 19 15:00:13 -122.876684 52.525342 BFGS: 20 15:00:13 -124.007512 25.021128 BFGS: 21 15:00:14 -125.225206 22.680631 BFGS: 22 15:00:14 -123.923147 45.525483 BFGS: 23 15:00:14 -125.234305 57.396713 BFGS: 24 15:00:15 -126.757963 26.016954 BFGS: 25 15:00:15 -126.593876 42.590121 BFGS: 26 15:00:15 -128.785942 13.495599 BFGS: 27 15:00:15 -130.449455 13.487497 BFGS: 28 15:00:15 -132.854785 13.235864 BFGS: 29 15:00:16 -135.276547 14.973830 BFGS: 30 15:00:16 -137.670462 21.315690 BFGS: 31 15:00:16 -139.871415 24.931617 BFGS: 32 15:00:17 -142.017241 33.401972 BFGS: 33 15:00:17 -144.000538 31.601020 BFGS: 34 15:00:18 -146.043162 40.173101 BFGS: 35 15:00:19 -147.961530 33.586738 BFGS: 36 15:00:19 -150.109396 36.710239 BFGS: 37 15:00:19 -152.709600 37.899934 BFGS: 38 15:00:20 -155.108843 27.376016 BFGS: 39 15:00:20 -157.082598 18.290034 BFGS: 40 15:00:20 -159.450263 14.483809 BFGS: 41 15:00:21 -160.968031 13.008876 BFGS: 42 15:00:21 -162.008143 11.799803 BFGS: 43 15:00:21 -162.932778 11.148918 BFGS: 44 15:00:21 -163.808798 12.005226 BFGS: 45 15:00:22 -164.611411 11.721036 BFGS: 46 15:00:22 -165.359854 10.664681 BFGS: 47 15:00:22 -166.035280 9.937647 BFGS: 48 15:00:22 -166.674517 8.759845 BFGS: 49 15:00:23 -167.271851 7.756917 BFGS: 50 15:00:23 -167.812207 7.005829 BFGS: 51 15:00:23 -168.328103 6.920659 BFGS: 52 15:00:24 -168.826507 6.172897 BFGS: 53 15:00:24 -169.291504 5.766629 BFGS: 54 15:00:24 -169.753223 5.061973 BFGS: 55 15:00:24 -170.220413 4.651938 BFGS: 56 15:00:25 -170.693233 4.712950 BFGS: 57 15:00:25 -171.170746 4.835294 BFGS: 58 15:00:25 -171.663249 4.593553 BFGS: 59 15:00:26 -172.179109 6.315077 BFGS: 60 15:00:26 -172.811901 6.370205 BFGS: 61 15:00:26 -173.741207 14.783351 BFGS: 62 15:00:27 -174.734805 24.447159 BFGS: 63 15:00:27 -176.185621 35.140947 BFGS: 64 15:00:27 -176.439154 66.208225 BFGS: 65 15:00:28 -178.115116 45.736589 BFGS: 66 15:00:28 -179.682498 44.722139 BFGS: 67 15:00:28 -181.659515 43.155982 BFGS: 68 15:00:29 -182.673111 42.686298 BFGS: 69 15:00:29 -184.367433 44.728003 BFGS: 70 15:00:29 -186.019071 36.622941 BFGS: 71 15:00:30 -189.154820 27.023257 BFGS: 72 15:00:30 -192.015416 26.284046 BFGS: 73 15:00:30 -194.728571 23.208552 BFGS: 74 15:00:31 -196.934867 26.375987 BFGS: 75 15:00:31 -199.055670 28.729443 BFGS: 76 15:00:31 -201.312552 40.145469 BFGS: 77 15:00:32 -202.336777 80.097223 BFGS: 78 15:00:32 -204.084276 80.298843 BFGS: 79 15:00:32 -205.693713 82.915134 BFGS: 80 15:00:32 -207.076358 74.057757 BFGS: 81 15:00:33 -208.665587 66.801162 BFGS: 82 15:00:33 -210.137263 54.209992 BFGS: 83 15:00:33 -211.712673 43.086788 BFGS: 84 15:00:34 -213.342420 32.567411 BFGS: 85 15:00:34 -214.741566 31.289729 BFGS: 86 15:00:34 -216.109656 22.618220 BFGS: 87 15:00:35 -217.233113 22.813233 BFGS: 88 15:00:35 -218.323314 22.987052 BFGS: 89 15:00:35 -219.435999 23.118138 BFGS: 90 15:00:36 -220.401204 23.260267 BFGS: 91 15:00:36 -221.445572 23.414226 BFGS: 92 15:00:36 -222.376967 23.454678 BFGS: 93 15:00:37 -223.286574 23.451372 BFGS: 94 15:00:37 -224.201437 23.397795 BFGS: 95 15:00:37 -225.099697 23.306133 BFGS: 96 15:00:38 -225.998818 23.217643 BFGS: 97 15:00:38 -226.897230 23.133983 BFGS: 98 15:00:38 -227.803191 23.064726 BFGS: 99 15:00:39 -228.714471 23.014233 BFGS: 100 15:00:39 -229.637229 22.986601 BFGS: 101 15:00:39 -230.573103 22.988256 BFGS: 102 15:00:39 -231.535464 23.017574 BFGS: 103 15:00:40 -232.529125 23.082349 BFGS: 104 15:00:40 -233.735766 26.048539 BFGS: 105 15:00:40 -234.664562 27.118289 BFGS: 106 15:00:41 -235.566910 29.214500 BFGS: 107 15:00:41 -236.414042 29.953073 BFGS: 108 15:00:41 -237.215301 30.630965 BFGS: 109 15:00:42 -237.995434 29.533255 BFGS: 110 15:00:42 -238.764906 29.410860 BFGS: 111 15:00:43 -239.533164 28.758957 BFGS: 112 15:00:43 -240.314736 28.648325 BFGS: 113 15:00:43 -241.119758 28.632196 BFGS: 114 15:00:44 -241.828620 29.214811 BFGS: 115 15:00:44 -243.046520 27.594115 BFGS: 116 15:00:45 -244.201703 25.409773 BFGS: 117 15:00:45 -246.135536 30.399809 BFGS: 118 15:00:45 -247.507910 30.117245 BFGS: 119 15:00:46 -248.509825 28.822435 BFGS: 120 15:00:47 -249.504893 28.326835 BFGS: 121 15:00:47 -250.509690 32.042794 BFGS: 122 15:00:47 -251.481799 37.920376 BFGS: 123 15:00:48 -253.509686 33.281543 BFGS: 124 15:00:48 -255.245894 26.667019 BFGS: 125 15:00:49 -257.128887 28.336622 BFGS: 126 15:00:49 -259.059419 27.944838 BFGS: 127 15:00:50 -260.626502 26.831548 BFGS: 128 15:00:50 -261.868779 28.077875 BFGS: 129 15:00:50 -263.073742 27.402634 BFGS: 130 15:00:51 -264.253396 26.355773 BFGS: 131 15:00:51 -266.728897 33.079407 BFGS: 132 15:00:52 -268.904861 53.001899 BFGS: 133 15:00:52 -273.478486 32.678283 BFGS: 134 15:00:52 -277.032040 23.032623 BFGS: 135 15:00:52 -279.568893 22.906600 BFGS: 136 15:00:53 -282.743834 22.489326 BFGS: 137 15:00:53 -285.962088 21.991337 BFGS: 138 15:00:54 -288.921113 21.268008 BFGS: 139 15:00:54 -291.535330 23.266771 BFGS: 140 15:00:54 -294.159215 26.925324 BFGS: 141 15:00:55 -296.756164 32.873375 BFGS: 142 15:00:55 -299.241696 39.248602 BFGS: 143 15:00:55 -301.530774 47.523635 BFGS: 144 15:00:55 -303.595820 46.152867 BFGS: 145 15:00:56 -306.070381 41.219818 BFGS: 146 15:00:56 -308.400433 46.350077 BFGS: 147 15:00:56 -310.505567 43.322320 BFGS: 148 15:00:57 -313.000230 45.257102 BFGS: 149 15:00:57 -315.440376 30.687282 BFGS: 150 15:00:58 -317.531854 26.403496 BFGS: 151 15:00:58 -319.708855 26.419686 BFGS: 152 15:00:58 -321.979573 26.735203 BFGS: 153 15:00:58 -324.114394 27.828382 BFGS: 154 15:00:59 -326.399557 27.943819 BFGS: 155 15:00:59 -328.659063 28.240099 BFGS: 156 15:00:59 -330.679539 31.457897 BFGS: 157 15:01:00 -332.372226 33.335430 BFGS: 158 15:01:00 -334.185527 31.034618 BFGS: 159 15:01:01 -336.014040 30.799982 BFGS: 160 15:01:01 -337.731585 32.390064 BFGS: 161 15:01:01 -339.554675 31.218433 BFGS: 162 15:01:01 -341.271289 31.311375 BFGS: 163 15:01:02 -342.912797 31.532979 BFGS: 164 15:01:02 -344.522574 33.342731 BFGS: 165 15:01:03 -346.470662 35.569349 BFGS: 166 15:01:03 -348.249028 42.933424 BFGS: 167 15:01:03 -350.313136 42.409015 BFGS: 168 15:01:04 -352.265679 45.138040 BFGS: 169 15:01:04 -354.324880 46.132353 BFGS: 170 15:01:04 -356.441906 45.095929 BFGS: 171 15:01:05 -358.732365 42.254496 BFGS: 172 15:01:05 -361.408433 36.522303 BFGS: 173 15:01:05 -363.763640 30.491990 BFGS: 174 15:01:06 -366.113899 29.359428 BFGS: 175 15:01:06 -368.210215 32.355972 BFGS: 176 15:01:06 -370.247051 34.340200 BFGS: 177 15:01:07 -372.147608 36.405961 BFGS: 178 15:01:07 -373.903466 38.992256 BFGS: 179 15:01:07 -375.675446 40.662981 BFGS: 180 15:01:08 -377.399178 43.388909 BFGS: 181 15:01:08 -379.166346 45.621714 BFGS: 182 15:01:09 -381.021928 47.782003 BFGS: 183 15:01:09 -383.124852 44.950820 BFGS: 184 15:01:09 -385.054929 45.310920 BFGS: 185 15:01:10 -386.928521 45.109544 BFGS: 186 15:01:10 -388.802445 46.114858 BFGS: 187 15:01:10 -390.678625 46.750867 BFGS: 188 15:01:11 -392.564563 46.972392 BFGS: 189 15:01:11 -394.460440 47.112583 BFGS: 190 15:01:11 -396.366452 46.831411 BFGS: 191 15:01:12 -398.321273 46.077360 BFGS: 192 15:01:12 -400.244342 45.610495 BFGS: 193 15:01:13 -402.286018 42.234056 BFGS: 194 15:01:13 -404.028785 44.147112 BFGS: 195 15:01:14 -405.900844 39.439048 BFGS: 196 15:01:14 -407.604340 35.932180 BFGS: 197 15:01:15 -409.429842 36.104813 BFGS: 198 15:01:15 -411.293804 35.378844 BFGS: 199 15:01:16 -413.301000 34.321089 BFGS: 200 15:01:16 -415.437460 32.738552 BFGS: 201 15:01:17 -417.474856 33.249513 BFGS: 202 15:01:17 -419.594102 37.068234 BFGS: 203 15:01:17 -421.646873 43.598917 BFGS: 204 15:01:18 -423.578362 41.066900 BFGS: 205 15:01:18 -425.604216 47.497643 BFGS: 206 15:01:18 -427.443123 43.474162 BFGS: 207 15:01:19 -429.374059 47.036243 BFGS: 208 15:01:19 -431.880491 40.543574 BFGS: 209 15:01:20 -433.715308 37.396272 BFGS: 210 15:01:20 -435.677666 33.980787 BFGS: 211 15:01:21 -437.839972 30.558464 BFGS: 212 15:01:21 -440.059550 25.852262 BFGS: 213 15:01:21 -442.216481 25.574422 BFGS: 214 15:01:22 -444.402792 25.280530 BFGS: 215 15:01:22 -446.645218 24.945323 BFGS: 216 15:01:23 -448.725056 25.109866 BFGS: 217 15:01:23 -450.731888 25.627922 BFGS: 218 15:01:23 -452.523515 26.623855 BFGS: 219 15:01:24 -454.067500 26.949378 BFGS: 220 15:01:24 -455.517696 26.418389 BFGS: 221 15:01:24 -457.019197 25.511565 BFGS: 222 15:01:25 -458.613941 27.116609 BFGS: 223 15:01:25 -460.459975 26.496455 BFGS: 224 15:01:26 -462.455011 27.813183 BFGS: 225 15:01:26 -464.762045 28.622764 BFGS: 226 15:01:26 -467.297133 29.473483 BFGS: 227 15:01:27 -469.592667 27.978558 BFGS: 228 15:01:27 -471.766241 30.770941 BFGS: 229 15:01:27 -474.239318 36.864912 BFGS: 230 15:01:28 -476.607257 40.951164 BFGS: 231 15:01:28 -479.055012 45.766943 BFGS: 232 15:01:29 -481.487520 50.994724 BFGS: 233 15:01:29 -483.927905 55.407087 BFGS: 234 15:01:29 -486.306413 60.540770 BFGS: 235 15:01:30 -488.843358 65.014838 BFGS: 236 15:01:30 -491.143260 61.161018 BFGS: 237 15:01:30 -493.515357 61.496311 BFGS: 238 15:01:31 -495.387859 53.286474 BFGS: 239 15:01:32 -497.310618 54.549872 BFGS: 240 15:01:32 -499.459933 49.329434 BFGS: 241 15:01:33 -501.178914 50.516922 BFGS: 242 15:01:33 -503.124475 47.939220 BFGS: 243 15:01:33 -504.717433 44.840190 BFGS: 244 15:01:34 -506.374563 48.111197 BFGS: 245 15:01:34 -508.119262 41.929834 BFGS: 246 15:01:35 -509.713173 43.735546 BFGS: 247 15:01:35 -511.548765 45.330481 BFGS: 248 15:01:36 -513.355215 47.117625 BFGS: 249 15:01:36 -515.348005 47.424116 BFGS: 250 15:01:37 -517.443033 48.326496 BFGS: 251 15:01:37 -519.223092 46.102499 BFGS: 252 15:01:38 -521.101098 45.986454 BFGS: 253 15:01:38 -522.705814 43.902942 BFGS: 254 15:01:39 -524.700049 41.832199 BFGS: 255 15:01:39 -527.062728 39.245105 BFGS: 256 15:01:40 -529.553814 37.505880 BFGS: 257 15:01:40 -531.615981 40.988681 BFGS: 258 15:01:40 -533.363486 43.894094 BFGS: 259 15:01:41 -535.935692 42.359953 BFGS: 260 15:01:41 -538.482668 44.879333 BFGS: 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4.884873 BFGS: 940 15:06:58 -1081.504620 4.559277 BFGS: 941 15:06:59 -1081.549894 4.203303 BFGS: 942 15:06:59 -1081.592222 3.897571 BFGS: 943 15:07:00 -1081.633859 3.667914 BFGS: 944 15:07:00 -1081.672422 3.677850 BFGS: 945 15:07:00 -1081.710108 3.610445 BFGS: 946 15:07:01 -1081.744198 3.530920 BFGS: 947 15:07:01 -1081.777532 3.401493 BFGS: 948 15:07:02 -1081.807196 3.178601 BFGS: 949 15:07:02 -1081.837458 2.950774 BFGS: 950 15:07:03 -1081.865309 3.032031 BFGS: 951 15:07:03 -1081.890664 2.899338 BFGS: 952 15:07:04 -1081.917789 2.980949 BFGS: 953 15:07:04 -1081.937746 3.664799 BFGS: 954 15:07:05 -1081.946706 2.912276 BFGS: 955 15:07:05 -1081.953036 2.775347 BFGS: 956 15:07:05 -1081.960967 2.435188 BFGS: 957 15:07:06 -1081.970319 2.452607 BFGS: 958 15:07:06 -1081.977604 2.612699 BFGS: 959 15:07:07 -1081.984294 2.673225 BFGS: 960 15:07:07 -1081.995434 2.714125 BFGS: 961 15:07:08 -1082.015061 2.740742 BFGS: 962 15:07:08 -1082.044726 2.911962 BFGS: 963 15:07:09 -1082.075786 3.075509 BFGS: 964 15:07:09 -1082.108940 3.085406 BFGS: 965 15:07:09 -1082.140537 2.969159 BFGS: 966 15:07:10 -1082.171930 3.115482 BFGS: 967 15:07:10 -1082.199343 3.100647 BFGS: 968 15:07:11 -1082.223471 3.099362 BFGS: 969 15:07:11 -1082.244809 3.258603 BFGS: 970 15:07:11 -1082.265851 4.187586 BFGS: 971 15:07:12 -1082.285557 4.560175 BFGS: 972 15:07:13 -1082.307125 4.371766 BFGS: 973 15:07:13 -1082.330051 3.730444 BFGS: 974 15:07:14 -1082.351708 3.713975 BFGS: 975 15:07:14 -1082.369202 3.528581 BFGS: 976 15:07:15 -1082.380837 3.652156 BFGS: 977 15:07:15 -1082.390286 2.746976 BFGS: 978 15:07:15 -1082.395399 2.490433 BFGS: 979 15:07:16 -1082.400709 2.241615 BFGS: 980 15:07:16 -1082.406203 1.906377 BFGS: 981 15:07:17 -1082.411405 1.630798 BFGS: 982 15:07:18 -1082.417253 1.707361 BFGS: 983 15:07:18 -1082.424771 1.873097 BFGS: 984 15:07:19 -1082.435185 2.534297 BFGS: 985 15:07:19 -1082.447650 2.909965 BFGS: 986 15:07:19 -1082.459700 2.747403 BFGS: 987 15:07:20 -1082.471206 1.824719 BFGS: 988 15:07:21 -1082.478967 1.837465 BFGS: 989 15:07:21 -1082.485898 2.423241 BFGS: 990 15:07:21 -1082.493177 2.981188 BFGS: 991 15:07:22 -1082.503302 3.338498 BFGS: 992 15:07:22 -1082.514038 3.347895 BFGS: 993 15:07:23 -1082.525116 3.385540 BFGS: 994 15:07:23 -1082.536550 3.443696 BFGS: 995 15:07:24 -1082.548293 3.534102 BFGS: 996 15:07:24 -1082.569948 3.518755 BFGS: 997 15:07:25 -1082.592519 3.566337 BFGS: 998 15:07:26 -1082.622017 3.664530 BFGS: 999 15:07:26 -1082.663530 3.991074 BFGS: 1000 15:07:27 -1082.722931 4.583038 BFGS: 1001 15:07:28 -1082.805261 5.070707 BFGS: 1002 15:07:29 -1082.910697 5.532112 BFGS: 1003 15:07:29 -1083.026423 5.802857 BFGS: 1004 15:07:30 -1083.131427 6.192170 BFGS: 1005 15:07:30 -1083.227919 6.569372 BFGS: 1006 15:07:30 -1083.298938 6.675504 BFGS: 1007 15:07:31 -1083.352180 6.951054 BFGS: 1008 15:07:31 -1083.396091 7.259383 BFGS: 1009 15:07:32 -1083.436074 7.519766 BFGS: 1010 15:07:32 -1083.466805 8.260780 BFGS: 1011 15:07:32 -1083.497750 9.398928 BFGS: 1012 15:07:33 -1083.521372 10.203249 BFGS: 1013 15:07:33 -1083.544280 10.890627 BFGS: 1014 15:07:34 -1083.563857 11.391843 BFGS: 1015 15:07:34 -1083.582347 11.607625 BFGS: 1016 15:07:35 -1083.599475 11.937634 BFGS: 1017 15:07:35 -1083.615628 11.511701 BFGS: 1018 15:07:36 -1083.631120 11.895518 BFGS: 1019 15:07:36 -1083.646367 11.032200 BFGS: 1020 15:07:37 -1083.661969 10.815143 BFGS: 1021 15:07:37 -1083.678917 9.815440 BFGS: 1022 15:07:38 -1083.697285 8.832612 BFGS: 1023 15:07:38 -1083.719544 7.517641 BFGS: 1024 15:07:38 -1083.749567 7.039975 BFGS: 1025 15:07:39 -1083.781072 6.579307 BFGS: 1026 15:07:39 -1083.822702 6.799270 BFGS: 1027 15:07:40 -1083.867206 6.639382 BFGS: 1028 15:07:40 -1083.911901 6.825313 BFGS: 1029 15:07:41 -1083.942501 7.020821 BFGS: 1030 15:07:41 -1083.963084 7.007796 BFGS: 1031 15:07:42 -1083.980626 7.205871 BFGS: 1032 15:07:42 -1083.997361 7.215736 BFGS: 1033 15:07:42 -1084.013766 7.155340 BFGS: 1034 15:07:43 -1084.031401 6.890309 BFGS: 1035 15:07:43 -1084.050278 6.670721 BFGS: 1036 15:07:44 -1084.072730 6.080601 BFGS: 1037 15:07:44 -1084.097994 5.712218 BFGS: 1038 15:07:44 -1084.129339 5.028947 BFGS: 1039 15:07:45 -1084.163787 5.024911 BFGS: 1040 15:07:45 -1084.203523 4.822469 BFGS: 1041 15:07:46 -1084.238561 4.422280 BFGS: 1042 15:07:46 -1084.279093 4.525573 BFGS: 1043 15:07:47 -1084.316784 4.635397 BFGS: 1044 15:07:48 -1084.357358 4.637482 BFGS: 1045 15:07:48 -1084.387167 4.625574 BFGS: 1046 15:07:49 -1084.412894 4.564478 BFGS: 1047 15:07:49 -1084.432277 4.028948 BFGS: 1048 15:07:50 -1084.448957 3.573842 BFGS: 1049 15:07:50 -1084.460423 3.299128 BFGS: 1050 15:07:51 -1084.468025 3.186331 BFGS: 1051 15:07:51 -1084.477016 3.070981 BFGS: 1052 15:07:51 -1084.487938 3.145074 BFGS: 1053 15:07:52 -1084.496611 3.116913 BFGS: 1054 15:07:52 -1084.505394 3.106208 BFGS: 1055 15:07:53 -1084.513511 3.221030 BFGS: 1056 15:07:53 -1084.522884 3.262543 BFGS: 1057 15:07:54 -1084.535681 3.257592 BFGS: 1058 15:07:54 -1084.551208 3.146834 BFGS: 1059 15:07:54 -1084.568853 2.923398 BFGS: 1060 15:07:55 -1084.583373 2.312815 BFGS: 1061 15:07:55 -1084.595320 2.171589 BFGS: 1062 15:07:56 -1084.603299 1.614246 BFGS: 1063 15:07:56 -1084.607997 1.087807 BFGS: 1064 15:07:57 -1084.611156 0.863868 BFGS: 1065 15:07:57 -1084.613698 0.705547 BFGS: 1066 15:07:57 -1084.615462 0.825582 BFGS: 1067 15:07:58 -1084.616500 0.786948 BFGS: 1068 15:07:58 -1084.617234 0.787707 BFGS: 1069 15:07:58 -1084.617933 0.771193 BFGS: 1070 15:07:59 -1084.618711 0.748973 BFGS: 1071 15:07:59 -1084.619674 0.721528 BFGS: 1072 15:07:59 -1084.620945 0.679741 BFGS: 1073 15:08:00 -1084.622773 0.811281 BFGS: 1074 15:08:00 -1084.625015 0.840590 BFGS: 1075 15:08:00 -1084.627267 0.726482 BFGS: 1076 15:08:01 -1084.629136 0.877871 BFGS: 1077 15:08:01 -1084.630644 0.887079 BFGS: 1078 15:08:02 -1084.632119 0.818881 BFGS: 1079 15:08:02 -1084.633459 0.831541 BFGS: 1080 15:08:03 -1084.634428 0.728590 BFGS: 1081 15:08:03 -1084.634915 0.643343 BFGS: 1082 15:08:04 -1084.635117 0.642693 BFGS: 1083 15:08:04 -1084.635198 0.612064 BFGS: 1084 15:08:04 -1084.635235 0.593610 BFGS: 1085 15:08:05 -1084.635255 0.569494 BFGS: 1086 15:08:05 -1084.635270 0.569921 BFGS: 1087 15:08:05 -1084.635286 0.562221 BFGS: 1088 15:08:06 -1084.635308 0.581027 BFGS: 1089 15:08:06 -1084.635359 0.607206 BFGS: 1090 15:08:06 -1084.635459 0.677049 BFGS: 1091 15:08:07 -1084.635701 0.790312 BFGS: 1092 15:08:07 -1084.636222 0.981891 BFGS: 1093 15:08:08 -1084.637215 1.173894 BFGS: 1094 15:08:08 -1084.638311 1.258403 BFGS: 1095 15:08:09 -1084.639513 1.259592 BFGS: 1096 15:08:09 -1084.640770 1.206325 BFGS: 1097 15:08:10 -1084.642022 1.111351 BFGS: 1098 15:08:10 -1084.643217 0.981089 BFGS: 1099 15:08:11 -1084.644303 0.824203 BFGS: 1100 15:08:12 -1084.645230 0.642538 BFGS: 1101 15:08:12 -1084.645950 0.439322 BFGS: 1102 15:08:12 -1084.646415 0.211274 BFGS: 1103 15:08:13 -1084.646559 0.053736 BFGS: 1104 15:08:13 -1084.646567 0.032821 BFGS: 1105 15:08:14 -1084.646573 0.010200 BFGS: 1106 15:08:14 -1084.646573 0.004220 BFGS: 1107 15:08:15 -1084.646574 0.001921 BFGS: 1108 15:08:15 -1084.646574 0.000994 BFGS: 1109 15:08:16 -1084.646574 0.000470 BFGS: 1110 15:08:17 -1084.646574 0.000290 BFGS: 1111 15:08:17 -1084.646574 0.000212 BFGS: 1112 15:08:18 -1084.646574 0.000059 BFGS: 1113 15:08:19 -1084.646574 0.000031 BFGS: 1114 15:08:19 -1084.646574 0.000013 BFGS: 1115 15:08:20 -1084.646574 0.000006 BFGS: 1116 15:08:20 -1084.646574 0.000004 BFGS: 1117 15:08:21 -1084.646574 0.000002 BFGS: 1118 15:08:21 -1084.646574 0.000001 BFGS: 1119 15:08:21 -1084.646574 0.000000 BFGS: 1120 15:08:22 -1084.646574 0.000000 BFGS: 1121 15:08:23 -1084.646574 0.000000 BFGS: 1122 15:08:23 -1084.646574 0.000000 BFGS: 1123 15:08:24 -1084.646574 0.000000 BFGS: 1124 15:08:24 -1084.646574 0.000000 BFGS: 1125 15:08:25 -1084.646574 0.000000 BFGS: 1126 15:08:25 -1084.646574 0.000000 BFGS: 1127 15:08:26 -1084.646574 0.000000 BFGS: 1128 15:08:26 -1084.646574 0.000000 Minimization converged after 1128 steps. Maximum force component: 7.985898236098632e-09 eV/Angstrom Maximum stress component: 8.18102806974362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.39190263 0.13915068 0.24576353] [0.62296856 0.30082165 0.15631794] [0.58928458 0.36177753 0.24903334] [0.57043562 0.252011 0.24361661] [0.58986417 0.30531646 0.55158279] [0.34025895 0.11575296 0.00399309] [0.39476551 0.13997693 0.74125126] [0.67225716 0.3753477 0.76499921] [0.6306111 0.40222132 0.44950223] [0.42986596 0.18799138 0.42590788] [0.46132169 0.0756894 0.48184445] [0.60967562 0.3503824 0.80942583] [0.44478508 0.13086043 0.49253022] [0.64946428 0.35753655 0.24974278] [0.29478667 0.17467067 0.48139378] [0.56249866 0.31055474 0.0873156 ] [0.65082036 0.31842901 0.68589953] [0.42806236 0.10472257 0.07540574] [0.48907815 0.18389481 0.32027138] [0.29548289 0.14417544 0.10721568] [0.33877921 0.13875393 0.48800725] [0.63140952 0.40549029 0.93165833] [0.58999699 0.42905922 0.13019938] [0.44414799 0.16837824 0.98091892] [0.52587965 0.38581888 0.67554319] [0.4112986 0.33296622 0.18377914] [0.3668374 0.21943945 0.86980452] [0.72461053 0.31271303 0.21224938] [0.5250651 0.12826249 0.93320568] [0.72290781 0.43938166 0.17908894] [0.36533932 0.04863556 0.64757704] [0.63064051 0.49651333 0.5223214 ] [0.24655495 0.08143043 0.7052856 ] [0.49765187 0.257027 0.69015795] [0.63060975 0.22345749 0.81731062] [0.22968084 0.20208918 0.91167976]] cellpar = Cell([[8.962668166731419, -0.000955765356146352, -3.518643048264945], [-0.8655089687113878, 9.43405596705804, 3.2402349276918185], [0.39653974085726396, -0.07353574422051591, 1.1756074518319097]]) forces = [[-1.17048534e-09 3.34449666e-10 -7.30444923e-11] [ 7.66040344e-10 1.42971711e-09 1.30831434e-09] [-1.30958647e-10 -1.21787244e-09 -1.14361998e-09] [-1.05647219e-09 -2.51581454e-09 5.76024860e-09] [ 1.46029251e-09 1.26557317e-09 -3.34992874e-09] [ 5.67477028e-09 2.32895147e-09 -3.47092594e-09] [-4.67052664e-09 -4.48758005e-10 7.98589824e-09] [-2.04243103e-10 -3.04595792e-09 -4.71479848e-10] [-5.54458346e-10 1.56395301e-09 1.68412047e-09] [ 1.06723198e-09 -1.15494201e-09 -2.78488229e-10] [ 6.63684160e-11 -1.21705009e-09 1.67048803e-09] [ 1.07868789e-09 -3.38530936e-10 -6.56165079e-11] [-9.39437791e-10 -1.58205426e-09 1.84413563e-10] [-2.47178781e-09 -8.48833983e-10 8.71033826e-10] [-1.42518260e-09 -8.20053365e-11 -7.41796255e-10] [-1.87003989e-09 3.57598859e-09 8.96946581e-10] [ 9.35811251e-10 2.91459635e-10 -3.89096457e-10] [-9.14882073e-10 -4.14595767e-10 -5.38730792e-11] [ 4.67591903e-10 -5.46622398e-11 -6.04863822e-10] [ 6.70856153e-09 9.27358372e-10 2.60839275e-09] [ 3.87052653e-10 -1.20030168e-09 -6.61746807e-10] [-5.36545690e-10 1.86355329e-09 -3.72866931e-09] [ 1.38370655e-09 1.91432076e-10 -1.47988166e-10] [-9.10709997e-10 1.78554787e-09 -1.49621423e-10] [-2.22815079e-09 -2.65650213e-09 6.65057857e-10] [ 2.43179989e-09 -1.79236422e-09 -1.26890303e-09] [-2.72088949e-09 5.02713272e-10 -2.52976624e-09] [-7.36564542e-11 1.02055487e-09 -3.72671687e-10] [ 4.14273914e-10 1.06728608e-11 -3.74030344e-11] [ 1.07559478e-09 -1.62299387e-10 1.65128535e-09] [-8.38115568e-10 2.24105623e-10 -5.89517506e-10] [ 7.57105955e-10 8.29669144e-10 2.33899941e-09] [-3.05472775e-09 8.75431268e-10 -1.98108354e-09] [-2.11828703e-10 2.50142098e-09 -2.78467294e-09] [-6.64022311e-10 -1.12630014e-09 -1.37520723e-09] [ 1.97220261e-09 -1.66379799e-09 -1.35517918e-09]] stress = [ 4.84876786e-11 -4.63856954e-12 5.48696538e-11 -1.39087276e-11 -8.18102807e-11 -2.33711192e-11] energy per atom = -30.12907148655584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0