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 16:01:34 -123.155601 8.6840 BFGS: 1 16:01:34 -115.017708 31.0503 BFGS: 2 16:01:34 -124.789522 8.9696 BFGS: 3 16:01:34 -121.964289 21.7311 BFGS: 4 16:01:34 -125.004638 9.1128 BFGS: 5 16:01:34 -121.091918 43.1121 BFGS: 6 16:01:34 -123.987968 14.4663 BFGS: 7 16:01:34 -122.742353 16.4668 BFGS: 8 16:01:34 -122.882132 48.2754 BFGS: 9 16:01:35 -123.522222 20.3462 BFGS: 10 16:01:35 -122.475168 47.3310 BFGS: 11 16:01:35 -123.012015 23.5665 BFGS: 12 16:01:35 -121.964796 51.4553 BFGS: 13 16:01:35 -121.610554 59.3609 BFGS: 14 16:01:35 -122.560325 70.1179 BFGS: 15 16:01:35 -124.531143 12.0476 BFGS: 16 16:01:35 -122.274917 31.2282 BFGS: 17 16:01:35 -123.380924 27.4966 BFGS: 18 16:01:35 -124.716431 29.7783 BFGS: 19 16:01:35 -122.876684 52.5253 BFGS: 20 16:01:35 -124.007512 25.0211 BFGS: 21 16:01:35 -125.225206 22.6806 BFGS: 22 16:01:35 -123.923147 45.5255 BFGS: 23 16:01:35 -125.234305 57.3967 BFGS: 24 16:01:35 -126.757963 26.0170 BFGS: 25 16:01:35 -126.593876 42.5901 BFGS: 26 16:01:35 -128.785942 13.4956 BFGS: 27 16:01:35 -130.449455 13.4875 BFGS: 28 16:01:35 -132.854785 13.2359 BFGS: 29 16:01:35 -135.276547 14.9738 BFGS: 30 16:01:35 -137.670462 21.3157 BFGS: 31 16:01:35 -139.871415 24.9316 BFGS: 32 16:01:35 -142.017241 33.4020 BFGS: 33 16:01:35 -144.000538 31.6010 BFGS: 34 16:01:35 -146.043162 40.1731 BFGS: 35 16:01:35 -147.961530 33.5867 BFGS: 36 16:01:35 -150.109396 36.7102 BFGS: 37 16:01:36 -152.709600 37.8999 BFGS: 38 16:01:36 -155.108843 27.3760 BFGS: 39 16:01:36 -157.082598 18.2900 BFGS: 40 16:01:36 -159.450263 14.4838 BFGS: 41 16:01:36 -160.968031 13.0089 BFGS: 42 16:01:36 -162.008143 11.7998 BFGS: 43 16:01:36 -162.932778 11.1489 BFGS: 44 16:01:36 -163.808798 12.0052 BFGS: 45 16:01:36 -164.611411 11.7210 BFGS: 46 16:01:36 -165.359854 10.6647 BFGS: 47 16:01:36 -166.035280 9.9376 BFGS: 48 16:01:36 -166.674517 8.7598 BFGS: 49 16:01:36 -167.271851 7.7569 BFGS: 50 16:01:36 -167.812207 7.0058 BFGS: 51 16:01:36 -168.328103 6.9207 BFGS: 52 16:01:36 -168.826507 6.1729 BFGS: 53 16:01:36 -169.291504 5.7666 BFGS: 54 16:01:36 -169.753223 5.0620 BFGS: 55 16:01:36 -170.220413 4.6519 BFGS: 56 16:01:36 -170.693233 4.7130 BFGS: 57 16:01:36 -171.170746 4.8353 BFGS: 58 16:01:36 -171.663249 4.5936 BFGS: 59 16:01:36 -172.179109 6.3151 BFGS: 60 16:01:36 -172.811901 6.3702 BFGS: 61 16:01:36 -173.741207 14.7834 BFGS: 62 16:01:36 -174.734805 24.4472 BFGS: 63 16:01:37 -176.185621 35.1409 BFGS: 64 16:01:37 -176.439154 66.2082 BFGS: 65 16:01:37 -178.115116 45.7366 BFGS: 66 16:01:37 -179.682498 44.7221 BFGS: 67 16:01:37 -181.659515 43.1560 BFGS: 68 16:01:37 -182.673111 42.6863 BFGS: 69 16:01:37 -184.367433 44.7280 BFGS: 70 16:01:37 -186.019071 36.6229 BFGS: 71 16:01:37 -189.154820 27.0233 BFGS: 72 16:01:37 -192.015416 26.2840 BFGS: 73 16:01:37 -194.728571 23.2086 BFGS: 74 16:01:37 -196.934867 26.3760 BFGS: 75 16:01:37 -199.055670 28.7294 BFGS: 76 16:01:37 -201.312552 40.1455 BFGS: 77 16:01:37 -202.336777 80.0972 BFGS: 78 16:01:37 -204.084276 80.2988 BFGS: 79 16:01:37 -205.693713 82.9151 BFGS: 80 16:01:37 -207.076358 74.0578 BFGS: 81 16:01:37 -208.665587 66.8012 BFGS: 82 16:01:37 -210.137263 54.2100 BFGS: 83 16:01:37 -211.712673 43.0868 BFGS: 84 16:01:37 -213.342420 32.5674 BFGS: 85 16:01:37 -214.741566 31.2897 BFGS: 86 16:01:37 -216.109656 22.6182 BFGS: 87 16:01:38 -217.233113 22.8132 BFGS: 88 16:01:38 -218.323314 22.9871 BFGS: 89 16:01:38 -219.435999 23.1181 BFGS: 90 16:01:38 -220.401204 23.2603 BFGS: 91 16:01:38 -221.445572 23.4142 BFGS: 92 16:01:38 -222.376967 23.4547 BFGS: 93 16:01:38 -223.286574 23.4514 BFGS: 94 16:01:38 -224.201437 23.3978 BFGS: 95 16:01:38 -225.099697 23.3061 BFGS: 96 16:01:38 -225.998818 23.2176 BFGS: 97 16:01:38 -226.897230 23.1340 BFGS: 98 16:01:38 -227.803191 23.0647 BFGS: 99 16:01:38 -228.714471 23.0142 BFGS: 100 16:01:38 -229.637229 22.9866 BFGS: 101 16:01:38 -230.573103 22.9883 BFGS: 102 16:01:38 -231.535464 23.0176 BFGS: 103 16:01:38 -232.529125 23.0823 BFGS: 104 16:01:38 -233.735766 26.0485 BFGS: 105 16:01:38 -234.664562 27.1183 BFGS: 106 16:01:38 -235.566910 29.2145 BFGS: 107 16:01:38 -236.414042 29.9531 BFGS: 108 16:01:38 -237.215301 30.6310 BFGS: 109 16:01:39 -237.995434 29.5333 BFGS: 110 16:01:39 -238.764906 29.4109 BFGS: 111 16:01:39 -239.533164 28.7590 BFGS: 112 16:01:39 -240.314736 28.6483 BFGS: 113 16:01:39 -241.119758 28.6322 BFGS: 114 16:01:39 -241.828620 29.2148 BFGS: 115 16:01:39 -243.046520 27.5941 BFGS: 116 16:01:39 -244.201703 25.4098 BFGS: 117 16:01:39 -246.135536 30.3998 BFGS: 118 16:01:39 -247.507910 30.1172 BFGS: 119 16:01:39 -248.509825 28.8224 BFGS: 120 16:01:39 -249.504893 28.3268 BFGS: 121 16:01:39 -250.509690 32.0428 BFGS: 122 16:01:39 -251.481799 37.9204 BFGS: 123 16:01:39 -253.509686 33.2815 BFGS: 124 16:01:39 -255.245894 26.6670 BFGS: 125 16:01:39 -257.128887 28.3366 BFGS: 126 16:01:39 -259.059419 27.9448 BFGS: 127 16:01:39 -260.626502 26.8315 BFGS: 128 16:01:39 -261.868779 28.0779 BFGS: 129 16:01:39 -263.073742 27.4026 BFGS: 130 16:01:39 -264.253396 26.3558 BFGS: 131 16:01:39 -266.728897 33.0794 BFGS: 132 16:01:40 -268.904861 53.0019 BFGS: 133 16:01:40 -273.478486 32.6783 BFGS: 134 16:01:40 -277.032040 23.0326 BFGS: 135 16:01:40 -279.568893 22.9066 BFGS: 136 16:01:40 -282.743834 22.4893 BFGS: 137 16:01:40 -285.962088 21.9913 BFGS: 138 16:01:40 -288.921113 21.2680 BFGS: 139 16:01:40 -291.535330 23.2668 BFGS: 140 16:01:40 -294.159215 26.9253 BFGS: 141 16:01:40 -296.756164 32.8734 BFGS: 142 16:01:40 -299.241696 39.2486 BFGS: 143 16:01:40 -301.530774 47.5236 BFGS: 144 16:01:40 -303.595820 46.1529 BFGS: 145 16:01:40 -306.070381 41.2198 BFGS: 146 16:01:40 -308.400433 46.3501 BFGS: 147 16:01:40 -310.505567 43.3223 BFGS: 148 16:01:40 -313.000230 45.2571 BFGS: 149 16:01:40 -315.440376 30.6873 BFGS: 150 16:01:40 -317.531854 26.4035 BFGS: 151 16:01:40 -319.708855 26.4197 BFGS: 152 16:01:40 -321.979573 26.7352 BFGS: 153 16:01:40 -324.114394 27.8284 BFGS: 154 16:01:41 -326.399557 27.9438 BFGS: 155 16:01:41 -328.659063 28.2401 BFGS: 156 16:01:41 -330.679539 31.4579 BFGS: 157 16:01:41 -332.372226 33.3354 BFGS: 158 16:01:41 -334.185527 31.0346 BFGS: 159 16:01:41 -336.014040 30.8000 BFGS: 160 16:01:41 -337.731585 32.3901 BFGS: 161 16:01:41 -339.554675 31.2184 BFGS: 162 16:01:41 -341.271289 31.3114 BFGS: 163 16:01:41 -342.912797 31.5330 BFGS: 164 16:01:41 -344.522574 33.3427 BFGS: 165 16:01:41 -346.470662 35.5693 BFGS: 166 16:01:41 -348.249028 42.9334 BFGS: 167 16:01:41 -350.313136 42.4090 BFGS: 168 16:01:41 -352.265679 45.1380 BFGS: 169 16:01:41 -354.324880 46.1324 BFGS: 170 16:01:41 -356.441906 45.0959 BFGS: 171 16:01:41 -358.732365 42.2545 BFGS: 172 16:01:41 -361.408433 36.5223 BFGS: 173 16:01:41 -363.763640 30.4920 BFGS: 174 16:01:41 -366.113899 29.3594 BFGS: 175 16:01:41 -368.210215 32.3560 BFGS: 176 16:01:42 -370.247051 34.3402 BFGS: 177 16:01:42 -372.147608 36.4060 BFGS: 178 16:01:42 -373.903466 38.9923 BFGS: 179 16:01:42 -375.675446 40.6630 BFGS: 180 16:01:42 -377.399178 43.3889 BFGS: 181 16:01:42 -379.166346 45.6217 BFGS: 182 16:01:42 -381.021928 47.7820 BFGS: 183 16:01:42 -383.124852 44.9508 BFGS: 184 16:01:42 -385.054929 45.3109 BFGS: 185 16:01:42 -386.928521 45.1095 BFGS: 186 16:01:42 -388.802445 46.1149 BFGS: 187 16:01:42 -390.678625 46.7509 BFGS: 188 16:01:42 -392.564563 46.9724 BFGS: 189 16:01:42 -394.460440 47.1126 BFGS: 190 16:01:42 -396.366452 46.8314 BFGS: 191 16:01:42 -398.321273 46.0774 BFGS: 192 16:01:42 -400.244342 45.6105 BFGS: 193 16:01:42 -402.286018 42.2341 BFGS: 194 16:01:42 -404.028785 44.1471 BFGS: 195 16:01:42 -405.900844 39.4390 BFGS: 196 16:01:42 -407.604340 35.9322 BFGS: 197 16:01:43 -409.429842 36.1048 BFGS: 198 16:01:43 -411.293804 35.3788 BFGS: 199 16:01:43 -413.301000 34.3211 BFGS: 200 16:01:43 -415.437460 32.7386 BFGS: 201 16:01:43 -417.474856 33.2495 BFGS: 202 16:01:43 -419.594102 37.0682 BFGS: 203 16:01:43 -421.646873 43.5989 BFGS: 204 16:01:43 -423.578362 41.0669 BFGS: 205 16:01:43 -425.604216 47.4976 BFGS: 206 16:01:43 -427.443123 43.4742 BFGS: 207 16:01:43 -429.374059 47.0362 BFGS: 208 16:01:43 -431.880491 40.5436 BFGS: 209 16:01:43 -433.715308 37.3963 BFGS: 210 16:01:43 -435.677666 33.9808 BFGS: 211 16:01:43 -437.839972 30.5585 BFGS: 212 16:01:43 -440.059550 25.8523 BFGS: 213 16:01:43 -442.216481 25.5744 BFGS: 214 16:01:43 -444.402792 25.2805 BFGS: 215 16:01:43 -446.645218 24.9453 BFGS: 216 16:01:43 -448.725056 25.1099 BFGS: 217 16:01:44 -450.731888 25.6279 BFGS: 218 16:01:44 -452.523515 26.6239 BFGS: 219 16:01:44 -454.067500 26.9494 BFGS: 220 16:01:44 -455.517696 26.4184 BFGS: 221 16:01:44 -457.019197 25.5116 BFGS: 222 16:01:44 -458.613941 27.1166 BFGS: 223 16:01:44 -460.459975 26.4965 BFGS: 224 16:01:44 -462.455011 27.8132 BFGS: 225 16:01:44 -464.762045 28.6228 BFGS: 226 16:01:44 -467.297133 29.4735 BFGS: 227 16:01:44 -469.592667 27.9786 BFGS: 228 16:01:44 -471.766241 30.7709 BFGS: 229 16:01:44 -474.239318 36.8649 BFGS: 230 16:01:44 -476.607257 40.9512 BFGS: 231 16:01:44 -479.055012 45.7669 BFGS: 232 16:01:44 -481.487520 50.9947 BFGS: 233 16:01:44 -483.927905 55.4071 BFGS: 234 16:01:44 -486.306413 60.5408 BFGS: 235 16:01:44 -488.843358 65.0148 BFGS: 236 16:01:44 -491.143260 61.1610 BFGS: 237 16:01:45 -493.515357 61.4963 BFGS: 238 16:01:45 -495.387859 53.2865 BFGS: 239 16:01:45 -497.310618 54.5499 BFGS: 240 16:01:45 -499.459933 49.3294 BFGS: 241 16:01:45 -501.178914 50.5169 BFGS: 242 16:01:45 -503.124475 47.9392 BFGS: 243 16:01:45 -504.717433 44.8402 BFGS: 244 16:01:45 -506.374563 48.1112 BFGS: 245 16:01:45 -508.119262 41.9298 BFGS: 246 16:01:45 -509.713173 43.7355 BFGS: 247 16:01:45 -511.548765 45.3305 BFGS: 248 16:01:45 -513.355215 47.1176 BFGS: 249 16:01:45 -515.348005 47.4241 BFGS: 250 16:01:45 -517.443033 48.3265 BFGS: 251 16:01:45 -519.223092 46.1025 BFGS: 252 16:01:45 -521.101098 45.9865 BFGS: 253 16:01:45 -522.705814 43.9029 BFGS: 254 16:01:45 -524.700049 41.8322 BFGS: 255 16:01:45 -527.062728 39.2451 BFGS: 256 16:01:46 -529.553814 37.5059 BFGS: 257 16:01:46 -531.615981 40.9887 BFGS: 258 16:01:46 -533.363486 43.8941 BFGS: 259 16:01:46 -535.935692 42.3600 BFGS: 260 16:01:46 -538.482668 44.8793 BFGS: 261 16:01:46 -540.470628 44.5011 BFGS: 262 16:01:46 -542.452071 43.2194 BFGS: 263 16:01:46 -544.435533 43.5345 BFGS: 264 16:01:46 -546.391607 39.3402 BFGS: 265 16:01:46 -548.239584 37.7940 BFGS: 266 16:01:46 -550.172006 34.2497 BFGS: 267 16:01:46 -552.009907 31.1718 BFGS: 268 16:01:46 -553.738529 28.0707 BFGS: 269 16:01:46 -555.545645 26.9686 BFGS: 270 16:01:46 -557.191523 26.4083 BFGS: 271 16:01:46 -558.848909 26.0538 BFGS: 272 16:01:46 -560.421361 25.8341 BFGS: 273 16:01:46 -561.966856 24.8976 BFGS: 274 16:01:46 -563.408141 25.5094 BFGS: 275 16:01:47 -564.713583 25.1859 BFGS: 276 16:01:47 -565.971118 24.8149 BFGS: 277 16:01:47 -567.040496 23.9017 BFGS: 278 16:01:47 -568.164916 23.4806 BFGS: 279 16:01:47 -569.144001 22.9293 BFGS: 280 16:01:47 -570.139192 22.5432 BFGS: 281 16:01:47 -571.110115 22.5859 BFGS: 282 16:01:47 -572.094773 22.5011 BFGS: 283 16:01:47 -573.056505 23.5887 BFGS: 284 16:01:47 -574.071808 24.1131 BFGS: 285 16:01:47 -575.093244 25.1790 BFGS: 286 16:01:47 -576.162296 26.2710 BFGS: 287 16:01:47 -577.315223 27.8723 BFGS: 288 16:01:47 -578.562338 28.9379 BFGS: 289 16:01:47 -580.115781 29.3023 BFGS: 290 16:01:47 -581.544044 28.1086 BFGS: 291 16:01:47 -583.020659 26.0190 BFGS: 292 16:01:47 -584.443148 24.8304 BFGS: 293 16:01:48 -585.675100 25.9566 BFGS: 294 16:01:48 -586.898461 25.4570 BFGS: 295 16:01:48 -588.043744 26.5815 BFGS: 296 16:01:48 -589.234251 24.9780 BFGS: 297 16:01:48 -590.531726 25.9620 BFGS: 298 16:01:48 -591.743558 29.2854 BFGS: 299 16:01:48 -592.942084 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5.9065 BFGS: 936 16:02:42 -1081.314046 5.7491 BFGS: 937 16:02:42 -1081.364548 5.4819 BFGS: 938 16:02:42 -1081.411384 5.2321 BFGS: 939 16:02:42 -1081.459566 4.8849 BFGS: 940 16:02:42 -1081.504620 4.5593 BFGS: 941 16:02:42 -1081.549894 4.2033 BFGS: 942 16:02:42 -1081.592222 3.8976 BFGS: 943 16:02:43 -1081.633859 3.6679 BFGS: 944 16:02:43 -1081.672422 3.6779 BFGS: 945 16:02:43 -1081.710108 3.6104 BFGS: 946 16:02:43 -1081.744198 3.5309 BFGS: 947 16:02:43 -1081.777532 3.4015 BFGS: 948 16:02:43 -1081.807196 3.1786 BFGS: 949 16:02:43 -1081.837458 2.9508 BFGS: 950 16:02:43 -1081.865309 3.0320 BFGS: 951 16:02:43 -1081.890664 2.8993 BFGS: 952 16:02:43 -1081.917789 2.9809 BFGS: 953 16:02:43 -1081.937746 3.6648 BFGS: 954 16:02:44 -1081.946706 2.9123 BFGS: 955 16:02:44 -1081.953036 2.7753 BFGS: 956 16:02:44 -1081.960967 2.4352 BFGS: 957 16:02:44 -1081.970319 2.4526 BFGS: 958 16:02:44 -1081.977604 2.6127 BFGS: 959 16:02:44 -1081.984294 2.6732 BFGS: 960 16:02:44 -1081.995434 2.7141 BFGS: 961 16:02:44 -1082.015061 2.7407 BFGS: 962 16:02:44 -1082.044726 2.9120 BFGS: 963 16:02:44 -1082.075786 3.0755 BFGS: 964 16:02:45 -1082.108940 3.0854 BFGS: 965 16:02:45 -1082.140537 2.9692 BFGS: 966 16:02:45 -1082.171930 3.1155 BFGS: 967 16:02:45 -1082.199343 3.1006 BFGS: 968 16:02:45 -1082.223471 3.0994 BFGS: 969 16:02:45 -1082.244809 3.2586 BFGS: 970 16:02:45 -1082.265851 4.1876 BFGS: 971 16:02:45 -1082.285557 4.5602 BFGS: 972 16:02:45 -1082.307125 4.3718 BFGS: 973 16:02:45 -1082.330051 3.7304 BFGS: 974 16:02:45 -1082.351708 3.7140 BFGS: 975 16:02:46 -1082.369202 3.5286 BFGS: 976 16:02:46 -1082.380837 3.6522 BFGS: 977 16:02:46 -1082.390286 2.7470 BFGS: 978 16:02:46 -1082.395399 2.4904 BFGS: 979 16:02:46 -1082.400709 2.2416 BFGS: 980 16:02:46 -1082.406203 1.9064 BFGS: 981 16:02:46 -1082.411405 1.6308 BFGS: 982 16:02:46 -1082.417253 1.7074 BFGS: 983 16:02:46 -1082.424771 1.8731 BFGS: 984 16:02:46 -1082.435185 2.5343 BFGS: 985 16:02:47 -1082.447650 2.9100 BFGS: 986 16:02:47 -1082.459700 2.7474 BFGS: 987 16:02:47 -1082.471206 1.8247 BFGS: 988 16:02:47 -1082.478967 1.8375 BFGS: 989 16:02:47 -1082.485898 2.4232 BFGS: 990 16:02:47 -1082.493177 2.9812 BFGS: 991 16:02:47 -1082.503302 3.3385 BFGS: 992 16:02:47 -1082.514038 3.3479 BFGS: 993 16:02:47 -1082.525116 3.3855 BFGS: 994 16:02:47 -1082.536550 3.4437 BFGS: 995 16:02:47 -1082.548293 3.5341 BFGS: 996 16:02:48 -1082.569948 3.5188 BFGS: 997 16:02:48 -1082.592519 3.5663 BFGS: 998 16:02:48 -1082.622017 3.6645 BFGS: 999 16:02:48 -1082.663530 3.9911 BFGS: 1000 16:02:48 -1082.722931 4.5830 BFGS: 1001 16:02:48 -1082.805261 5.0707 BFGS: 1002 16:02:48 -1082.910697 5.5321 BFGS: 1003 16:02:48 -1083.026423 5.8029 BFGS: 1004 16:02:48 -1083.131427 6.1922 BFGS: 1005 16:02:48 -1083.227919 6.5694 BFGS: 1006 16:02:49 -1083.298938 6.6755 BFGS: 1007 16:02:49 -1083.352180 6.9511 BFGS: 1008 16:02:49 -1083.396091 7.2594 BFGS: 1009 16:02:49 -1083.436074 7.5198 BFGS: 1010 16:02:49 -1083.466805 8.2608 BFGS: 1011 16:02:49 -1083.497750 9.3989 BFGS: 1012 16:02:49 -1083.521372 10.2032 BFGS: 1013 16:02:49 -1083.544280 10.8906 BFGS: 1014 16:02:49 -1083.563857 11.3918 BFGS: 1015 16:02:49 -1083.582347 11.6076 BFGS: 1016 16:02:50 -1083.599475 11.9376 BFGS: 1017 16:02:50 -1083.615628 11.5117 BFGS: 1018 16:02:50 -1083.631120 11.8955 BFGS: 1019 16:02:50 -1083.646367 11.0322 BFGS: 1020 16:02:50 -1083.661969 10.8151 BFGS: 1021 16:02:50 -1083.678917 9.8154 BFGS: 1022 16:02:50 -1083.697285 8.8326 BFGS: 1023 16:02:50 -1083.719544 7.5176 BFGS: 1024 16:02:50 -1083.749567 7.0400 BFGS: 1025 16:02:50 -1083.781072 6.5793 BFGS: 1026 16:02:50 -1083.822702 6.7993 BFGS: 1027 16:02:51 -1083.867206 6.6394 BFGS: 1028 16:02:51 -1083.911901 6.8253 BFGS: 1029 16:02:51 -1083.942501 7.0208 BFGS: 1030 16:02:51 -1083.963084 7.0078 BFGS: 1031 16:02:51 -1083.980626 7.2059 BFGS: 1032 16:02:51 -1083.997361 7.2157 BFGS: 1033 16:02:51 -1084.013766 7.1553 BFGS: 1034 16:02:51 -1084.031401 6.8903 BFGS: 1035 16:02:51 -1084.050278 6.6707 BFGS: 1036 16:02:51 -1084.072730 6.0806 BFGS: 1037 16:02:52 -1084.097994 5.7122 BFGS: 1038 16:02:52 -1084.129339 5.0289 BFGS: 1039 16:02:52 -1084.163787 5.0249 BFGS: 1040 16:02:52 -1084.203523 4.8225 BFGS: 1041 16:02:52 -1084.238561 4.4223 BFGS: 1042 16:02:52 -1084.279093 4.5256 BFGS: 1043 16:02:52 -1084.316784 4.6354 BFGS: 1044 16:02:52 -1084.357358 4.6375 BFGS: 1045 16:02:52 -1084.387167 4.6256 BFGS: 1046 16:02:52 -1084.412894 4.5645 BFGS: 1047 16:02:53 -1084.432277 4.0289 BFGS: 1048 16:02:53 -1084.448957 3.5738 BFGS: 1049 16:02:53 -1084.460423 3.2991 BFGS: 1050 16:02:53 -1084.468025 3.1863 BFGS: 1051 16:02:53 -1084.477016 3.0710 BFGS: 1052 16:02:53 -1084.487938 3.1451 BFGS: 1053 16:02:53 -1084.496611 3.1169 BFGS: 1054 16:02:53 -1084.505394 3.1062 BFGS: 1055 16:02:53 -1084.513511 3.2210 BFGS: 1056 16:02:53 -1084.522884 3.2625 BFGS: 1057 16:02:53 -1084.535681 3.2576 BFGS: 1058 16:02:54 -1084.551208 3.1468 BFGS: 1059 16:02:54 -1084.568853 2.9234 BFGS: 1060 16:02:54 -1084.583373 2.3128 BFGS: 1061 16:02:54 -1084.595320 2.1716 BFGS: 1062 16:02:54 -1084.603299 1.6142 BFGS: 1063 16:02:54 -1084.607997 1.0878 BFGS: 1064 16:02:54 -1084.611156 0.8639 BFGS: 1065 16:02:54 -1084.613698 0.7055 BFGS: 1066 16:02:54 -1084.615462 0.8256 BFGS: 1067 16:02:54 -1084.616500 0.7869 BFGS: 1068 16:02:55 -1084.617234 0.7877 BFGS: 1069 16:02:55 -1084.617933 0.7712 BFGS: 1070 16:02:55 -1084.618711 0.7490 BFGS: 1071 16:02:55 -1084.619674 0.7215 BFGS: 1072 16:02:55 -1084.620945 0.6797 BFGS: 1073 16:02:55 -1084.622773 0.8113 BFGS: 1074 16:02:55 -1084.625015 0.8406 BFGS: 1075 16:02:55 -1084.627267 0.7265 BFGS: 1076 16:02:55 -1084.629136 0.8779 BFGS: 1077 16:02:55 -1084.630644 0.8871 BFGS: 1078 16:02:56 -1084.632119 0.8189 BFGS: 1079 16:02:56 -1084.633459 0.8315 BFGS: 1080 16:02:56 -1084.634428 0.7286 BFGS: 1081 16:02:56 -1084.634915 0.6433 BFGS: 1082 16:02:56 -1084.635117 0.6427 BFGS: 1083 16:02:56 -1084.635198 0.6121 BFGS: 1084 16:02:56 -1084.635235 0.5936 BFGS: 1085 16:02:56 -1084.635255 0.5695 BFGS: 1086 16:02:56 -1084.635270 0.5699 BFGS: 1087 16:02:56 -1084.635286 0.5622 BFGS: 1088 16:02:57 -1084.635308 0.5810 BFGS: 1089 16:02:57 -1084.635359 0.6072 BFGS: 1090 16:02:57 -1084.635459 0.6770 BFGS: 1091 16:02:57 -1084.635701 0.7903 BFGS: 1092 16:02:57 -1084.636222 0.9819 BFGS: 1093 16:02:57 -1084.637215 1.1739 BFGS: 1094 16:02:57 -1084.638311 1.2584 BFGS: 1095 16:02:57 -1084.639513 1.2596 BFGS: 1096 16:02:57 -1084.640770 1.2063 BFGS: 1097 16:02:57 -1084.642022 1.1114 BFGS: 1098 16:02:57 -1084.643217 0.9811 BFGS: 1099 16:02:58 -1084.644303 0.8242 BFGS: 1100 16:02:58 -1084.645230 0.6425 BFGS: 1101 16:02:58 -1084.645950 0.4393 BFGS: 1102 16:02:58 -1084.646415 0.2113 BFGS: 1103 16:02:58 -1084.646559 0.0537 BFGS: 1104 16:02:58 -1084.646567 0.0328 BFGS: 1105 16:02:58 -1084.646573 0.0102 BFGS: 1106 16:02:58 -1084.646573 0.0042 BFGS: 1107 16:02:58 -1084.646574 0.0019 BFGS: 1108 16:02:58 -1084.646574 0.0010 BFGS: 1109 16:02:59 -1084.646574 0.0005 BFGS: 1110 16:02:59 -1084.646574 0.0003 BFGS: 1111 16:02:59 -1084.646574 0.0002 BFGS: 1112 16:02:59 -1084.646574 0.0001 BFGS: 1113 16:02:59 -1084.646574 0.0000 BFGS: 1114 16:02:59 -1084.646574 0.0000 BFGS: 1115 16:02:59 -1084.646574 0.0000 BFGS: 1116 16:02:59 -1084.646574 0.0000 BFGS: 1117 16:02:59 -1084.646574 0.0000 BFGS: 1118 16:02:59 -1084.646574 0.0000 BFGS: 1119 16:03:00 -1084.646574 0.0000 BFGS: 1120 16:03:00 -1084.646574 0.0000 BFGS: 1121 16:03:00 -1084.646574 0.0000 BFGS: 1122 16:03:00 -1084.646574 0.0000 BFGS: 1123 16:03:00 -1084.646574 0.0000 BFGS: 1124 16:03:00 -1084.646574 0.0000 BFGS: 1125 16:03:00 -1084.646574 0.0000 BFGS: 1126 16:03:00 -1084.646574 0.0000 BFGS: 1127 16:03:00 -1084.646574 0.0000 BFGS: 1128 16:03:00 -1084.646574 0.0000 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