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 17:39:18 -123.155601 8.684002 BFGS: 1 17:39:19 -115.017708 31.050263 BFGS: 2 17:39:20 -124.789522 8.969552 BFGS: 3 17:39:21 -121.964289 21.731055 BFGS: 4 17:39:21 -125.004638 9.112781 BFGS: 5 17:39:22 -121.091918 43.112089 BFGS: 6 17:39:22 -123.987968 14.466340 BFGS: 7 17:39:22 -122.742353 16.466803 BFGS: 8 17:39:23 -122.882132 48.275427 BFGS: 9 17:39:24 -123.522222 20.346193 BFGS: 10 17:39:25 -122.475168 47.331007 BFGS: 11 17:39:26 -123.012015 23.566542 BFGS: 12 17:39:26 -121.964796 51.455332 BFGS: 13 17:39:27 -121.610554 59.360930 BFGS: 14 17:39:29 -122.560325 70.117944 BFGS: 15 17:39:30 -124.531143 12.047602 BFGS: 16 17:39:31 -122.274917 31.228225 BFGS: 17 17:39:32 -123.380924 27.496615 BFGS: 18 17:39:34 -124.716431 29.778338 BFGS: 19 17:39:35 -122.876684 52.525342 BFGS: 20 17:39:36 -124.007512 25.021128 BFGS: 21 17:39:37 -125.225206 22.680631 BFGS: 22 17:39:38 -123.923147 45.525483 BFGS: 23 17:39:40 -125.234305 57.396713 BFGS: 24 17:39:41 -126.757963 26.016954 BFGS: 25 17:39:42 -126.593876 42.590121 BFGS: 26 17:39:43 -128.785942 13.495599 BFGS: 27 17:39:44 -130.449455 13.487497 BFGS: 28 17:39:45 -132.854785 13.235864 BFGS: 29 17:39:46 -135.276547 14.973830 BFGS: 30 17:39:47 -137.670462 21.315690 BFGS: 31 17:39:47 -139.871415 24.931617 BFGS: 32 17:39:48 -142.017241 33.401972 BFGS: 33 17:39:48 -144.000538 31.601020 BFGS: 34 17:39:49 -146.043162 40.173102 BFGS: 35 17:39:50 -147.961530 33.586738 BFGS: 36 17:39:51 -150.109396 36.710239 BFGS: 37 17:39:52 -152.709600 37.899934 BFGS: 38 17:39:53 -155.108843 27.376016 BFGS: 39 17:39:54 -157.082598 18.290034 BFGS: 40 17:39:54 -159.450263 14.483809 BFGS: 41 17:39:55 -160.968031 13.008876 BFGS: 42 17:39:55 -162.008143 11.799803 BFGS: 43 17:39:56 -162.932778 11.148918 BFGS: 44 17:39:58 -163.808798 12.005226 BFGS: 45 17:39:59 -164.611411 11.721036 BFGS: 46 17:40:00 -165.359854 10.664681 BFGS: 47 17:40:01 -166.035280 9.937647 BFGS: 48 17:40:02 -166.674517 8.759845 BFGS: 49 17:40:03 -167.271851 7.756917 BFGS: 50 17:40:03 -167.812207 7.005829 BFGS: 51 17:40:04 -168.328103 6.920659 BFGS: 52 17:40:05 -168.826507 6.172897 BFGS: 53 17:40:06 -169.291504 5.766629 BFGS: 54 17:40:07 -169.753223 5.061973 BFGS: 55 17:40:08 -170.220413 4.651938 BFGS: 56 17:40:09 -170.693233 4.712950 BFGS: 57 17:40:10 -171.170746 4.835294 BFGS: 58 17:40:13 -171.663249 4.593554 BFGS: 59 17:40:13 -172.179109 6.315078 BFGS: 60 17:40:15 -172.811901 6.370205 BFGS: 61 17:40:16 -173.741207 14.783353 BFGS: 62 17:40:17 -174.734805 24.447161 BFGS: 63 17:40:18 -176.185622 35.140945 BFGS: 64 17:40:20 -176.439154 66.208256 BFGS: 65 17:40:21 -178.115116 45.736591 BFGS: 66 17:40:22 -179.682498 44.722146 BFGS: 67 17:40:23 -181.659515 43.155988 BFGS: 68 17:40:25 -182.673112 42.686322 BFGS: 69 17:40:26 -184.367433 44.727973 BFGS: 70 17:40:27 -186.019074 36.622884 BFGS: 71 17:40:29 -189.154819 27.023259 BFGS: 72 17:40:31 -192.015415 26.284050 BFGS: 73 17:40:32 -194.728570 23.208545 BFGS: 74 17:40:33 -196.934867 26.376141 BFGS: 75 17:40:35 -199.055671 28.729595 BFGS: 76 17:40:36 -201.312554 40.145192 BFGS: 77 17:40:38 -202.336780 80.097223 BFGS: 78 17:40:39 -204.084279 80.298814 BFGS: 79 17:40:41 -205.693718 82.915142 BFGS: 80 17:40:42 -207.076367 74.057853 BFGS: 81 17:40:44 -208.665596 66.801282 BFGS: 82 17:40:45 -210.137270 54.209926 BFGS: 83 17:40:46 -211.712684 43.086572 BFGS: 84 17:40:48 -213.342430 32.567202 BFGS: 85 17:40:48 -214.741575 31.289284 BFGS: 86 17:40:49 -216.109645 22.618040 BFGS: 87 17:40:50 -217.233097 22.813046 BFGS: 88 17:40:51 -218.323296 22.986859 BFGS: 89 17:40:52 -219.435979 23.117938 BFGS: 90 17:40:52 -220.401170 23.260063 BFGS: 91 17:40:53 -221.445564 23.414015 BFGS: 92 17:40:54 -222.376969 23.454457 BFGS: 93 17:40:55 -223.286585 23.451136 BFGS: 94 17:40:56 -224.201459 23.397545 BFGS: 95 17:40:57 -225.099729 23.305868 BFGS: 96 17:40:58 -225.998860 23.217364 BFGS: 97 17:40:59 -226.897282 23.133689 BFGS: 98 17:41:00 -227.803254 23.064418 BFGS: 99 17:41:01 -228.714545 23.013912 BFGS: 100 17:41:02 -229.637317 22.986267 BFGS: 101 17:41:03 -230.573205 22.987911 BFGS: 102 17:41:04 -231.535585 23.017219 BFGS: 103 17:41:05 -232.529279 23.081993 BFGS: 104 17:41:06 -233.736083 26.050320 BFGS: 105 17:41:07 -234.664955 27.120057 BFGS: 106 17:41:08 -235.567326 29.216407 BFGS: 107 17:41:09 -236.414448 29.954267 BFGS: 108 17:41:09 -237.215704 30.631386 BFGS: 109 17:41:10 -237.995840 29.533479 BFGS: 110 17:41:11 -238.765288 29.410360 BFGS: 111 17:41:12 -239.533567 28.760102 BFGS: 112 17:41:13 -240.315032 28.646921 BFGS: 113 17:41:14 -241.119990 28.630898 BFGS: 114 17:41:14 -241.834984 29.170097 BFGS: 115 17:41:15 -243.049514 27.566460 BFGS: 116 17:41:16 -244.196852 25.357172 BFGS: 117 17:41:17 -246.115194 30.200860 BFGS: 118 17:41:18 -247.490553 29.964069 BFGS: 119 17:41:18 -248.479057 28.696272 BFGS: 120 17:41:19 -249.466186 28.851338 BFGS: 121 17:41:20 -250.456835 32.263668 BFGS: 122 17:41:21 -251.430991 37.703819 BFGS: 123 17:41:22 -252.651052 42.153345 BFGS: 124 17:41:22 -253.715035 46.210018 BFGS: 125 17:41:23 -254.720232 46.727943 BFGS: 126 17:41:24 -255.678616 48.612970 BFGS: 127 17:41:25 -256.705652 46.963010 BFGS: 128 17:41:25 -257.747903 45.169536 BFGS: 129 17:41:26 -259.087986 41.839510 BFGS: 130 17:41:27 -260.397303 40.476548 BFGS: 131 17:41:28 -262.488195 45.075434 BFGS: 132 17:41:29 -263.964870 56.119338 BFGS: 133 17:41:29 -265.834981 57.298527 BFGS: 134 17:41:30 -267.592047 58.531296 BFGS: 135 17:41:31 -269.219517 52.458982 BFGS: 136 17:41:31 -270.641654 57.414845 BFGS: 137 17:41:32 -272.047940 49.885257 BFGS: 138 17:41:33 -273.918920 45.567171 BFGS: 139 17:41:33 -275.781455 43.012374 BFGS: 140 17:41:34 -277.296583 39.917736 BFGS: 141 17:41:35 -278.910021 37.381829 BFGS: 142 17:41:35 -280.494245 36.005112 BFGS: 143 17:41:36 -282.039555 34.033770 BFGS: 144 17:41:37 -283.473879 33.344169 BFGS: 145 17:41:38 -284.893012 33.451523 BFGS: 146 17:41:38 -286.479636 34.107996 BFGS: 147 17:41:39 -288.108851 33.326428 BFGS: 148 17:41:40 -289.926552 33.401028 BFGS: 149 17:41:40 -291.916704 32.158894 BFGS: 150 17:41:41 -293.997501 40.005957 BFGS: 151 17:41:42 -296.054946 43.500852 BFGS: 152 17:41:42 -297.777943 56.141222 BFGS: 153 17:41:43 -300.387520 30.814078 BFGS: 154 17:41:44 -302.238809 31.305046 BFGS: 155 17:41:44 -303.971537 35.009620 BFGS: 156 17:41:46 -305.698420 32.050585 BFGS: 157 17:41:47 -307.418492 34.155346 BFGS: 158 17:41:48 -309.104786 32.622547 BFGS: 159 17:41:49 -310.829765 32.322248 BFGS: 160 17:41:49 -312.494411 30.270237 BFGS: 161 17:41:50 -314.131548 29.768945 BFGS: 162 17:41:52 -315.842585 29.344461 BFGS: 163 17:41:53 -317.623591 29.575044 BFGS: 164 17:41:55 -319.861653 29.994281 BFGS: 165 17:41:56 -322.322994 30.809539 BFGS: 166 17:41:57 -324.543470 32.517760 BFGS: 167 17:41:58 -326.614639 33.672780 BFGS: 168 17:41:59 -328.769968 36.652452 BFGS: 169 17:42:01 -330.913988 36.145189 BFGS: 170 17:42:02 -332.941627 35.974727 BFGS: 171 17:42:03 -335.135327 35.224062 BFGS: 172 17:42:04 -337.204681 30.819685 BFGS: 173 17:42:04 -339.030969 28.761697 BFGS: 174 17:42:06 -340.611740 34.062201 BFGS: 175 17:42:06 -342.182942 35.309041 BFGS: 176 17:42:07 -343.609382 36.219486 BFGS: 177 17:42:07 -344.892773 35.289266 BFGS: 178 17:42:08 -346.109357 34.540934 BFGS: 179 17:42:08 -347.252641 33.489373 BFGS: 180 17:42:09 -348.419650 32.047968 BFGS: 181 17:42:09 -349.594707 30.463317 BFGS: 182 17:42:10 -350.826768 30.369750 BFGS: 183 17:42:11 -352.132097 31.647897 BFGS: 184 17:42:11 -353.364411 31.321569 BFGS: 185 17:42:11 -354.436785 34.913571 BFGS: 186 17:42:12 -355.862711 33.535214 BFGS: 187 17:42:14 -357.061330 31.167298 BFGS: 188 17:42:15 -358.334476 30.338023 BFGS: 189 17:42:16 -359.702115 29.963835 BFGS: 190 17:42:17 -361.011358 32.233305 BFGS: 191 17:42:18 -362.418782 30.995633 BFGS: 192 17:42:19 -364.102061 28.144054 BFGS: 193 17:42:20 -365.866145 26.667543 BFGS: 194 17:42:21 -367.493073 27.374763 BFGS: 195 17:42:22 -369.265061 27.923904 BFGS: 196 17:42:22 -371.167614 29.370882 BFGS: 197 17:42:23 -373.009886 30.492161 BFGS: 198 17:42:24 -374.844003 31.474560 BFGS: 199 17:42:25 -376.622117 32.936200 BFGS: 200 17:42:26 -378.289462 35.209368 BFGS: 201 17:42:26 -379.850757 37.121656 BFGS: 202 17:42:27 -381.366062 37.656021 BFGS: 203 17:42:28 -382.856342 39.222793 BFGS: 204 17:42:29 -384.340043 41.397399 BFGS: 205 17:42:30 -385.894971 43.716417 BFGS: 206 17:42:31 -387.718305 50.663217 BFGS: 207 17:42:32 -389.503987 52.918651 BFGS: 208 17:42:33 -391.495179 55.025478 BFGS: 209 17:42:34 -393.385688 56.695685 BFGS: 210 17:42:35 -395.254559 56.551464 BFGS: 211 17:42:36 -397.428221 53.450618 BFGS: 212 17:42:36 -400.222528 49.178612 BFGS: 213 17:42:36 -403.350546 52.915584 BFGS: 214 17:42:37 -406.695691 55.944523 BFGS: 215 17:42:37 -409.331871 58.515732 BFGS: 216 17:42:38 -412.189755 55.606326 BFGS: 217 17:42:38 -414.701202 58.405460 BFGS: 218 17:42:39 -417.762109 49.554831 BFGS: 219 17:42:39 -420.313079 46.182908 BFGS: 220 17:42:40 -423.545469 39.070585 BFGS: 221 17:42:41 -426.559612 38.896357 BFGS: 222 17:42:42 -429.667584 38.523147 BFGS: 223 17:42:43 -433.155383 40.826705 BFGS: 224 17:42:44 -436.699959 41.641434 BFGS: 225 17:42:44 -441.108309 44.933054 BFGS: 226 17:42:45 -445.416153 42.248906 BFGS: 227 17:42:45 -449.381331 41.911108 BFGS: 228 17:42:46 -453.516837 41.044989 BFGS: 229 17:42:46 -457.645305 39.686349 BFGS: 230 17:42:47 -461.393526 43.255299 BFGS: 231 17:42:47 -464.731142 44.070274 BFGS: 232 17:42:48 -467.892100 46.092431 BFGS: 233 17:42:48 -470.906853 49.442553 BFGS: 234 17:42:49 -474.212849 53.771693 BFGS: 235 17:42:49 -479.054118 62.127356 BFGS: 236 17:42:50 -483.140280 56.646328 BFGS: 237 17:42:51 -487.042672 57.137081 BFGS: 238 17:42:53 -489.971527 56.414592 BFGS: 239 17:42:54 -492.795867 52.859882 BFGS: 240 17:42:55 -495.912331 46.991271 BFGS: 241 17:42:56 -498.842910 43.238614 BFGS: 242 17:42:57 -503.288978 53.467408 BFGS: 243 17:42:59 -506.901527 55.857620 BFGS: 244 17:43:00 -510.459569 53.111970 BFGS: 245 17:43:01 -514.519300 46.392379 BFGS: 246 17:43:03 -519.247122 41.300337 BFGS: 247 17:43:04 -523.266999 54.234147 BFGS: 248 17:43:06 -527.023944 56.127794 BFGS: 249 17:43:07 -530.631008 54.813701 BFGS: 250 17:43:08 -534.412803 58.835880 BFGS: 251 17:43:09 -538.702624 48.209295 BFGS: 252 17:43:10 -542.990498 48.571478 BFGS: 253 17:43:11 -547.447751 36.868230 BFGS: 254 17:43:13 -551.718129 36.470338 BFGS: 255 17:43:15 -555.707581 37.743037 BFGS: 256 17:43:17 -559.368425 35.746113 BFGS: 257 17:43:19 -563.544579 37.250239 BFGS: 258 17:43:20 -567.453216 34.430997 BFGS: 259 17:43:21 -572.076835 35.419198 BFGS: 260 17:43:22 -576.568005 33.408215 BFGS: 261 17:43:23 -580.370390 36.797230 BFGS: 262 17:43:24 -583.900451 38.825385 BFGS: 263 17:43:25 -586.689211 39.512420 BFGS: 264 17:43:27 -589.214573 40.229565 BFGS: 265 17:43:28 -591.885380 37.625984 BFGS: 266 17:43:30 -594.085194 37.734266 BFGS: 267 17:43:31 -596.497705 38.410272 BFGS: 268 17:43:33 -598.628125 38.184217 BFGS: 269 17:43:34 -600.454002 37.577588 BFGS: 270 17:43:35 -602.147246 35.959374 BFGS: 271 17:43:36 -603.637156 34.836343 BFGS: 272 17:43:38 -605.011807 32.783000 BFGS: 273 17:43:40 -606.374132 30.701518 BFGS: 274 17:43:41 -607.596962 28.979086 BFGS: 275 17:43:41 -608.866725 27.318564 BFGS: 276 17:43:42 -610.107966 26.172326 BFGS: 277 17:43:42 -611.242662 25.032515 BFGS: 278 17:43:43 -612.367695 24.781424 BFGS: 279 17:43:44 -613.454838 23.961586 BFGS: 280 17:43:44 -614.612109 24.937212 BFGS: 281 17:43:45 -615.915194 24.066236 BFGS: 282 17:43:46 -617.219386 26.023610 BFGS: 283 17:43:46 -618.511930 26.316366 BFGS: 284 17:43:47 -619.712838 26.484468 BFGS: 285 17:43:47 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0.705662 BFGS: 964 17:53:41 -1055.909296 0.750826 BFGS: 965 17:53:42 -1055.910015 0.758483 BFGS: 966 17:53:42 -1055.910839 0.780073 BFGS: 967 17:53:43 -1055.911861 0.759070 BFGS: 968 17:53:43 -1055.912908 0.625167 BFGS: 969 17:53:44 -1055.913778 0.455664 BFGS: 970 17:53:44 -1055.914460 0.482263 BFGS: 971 17:53:45 -1055.915075 0.553533 BFGS: 972 17:53:46 -1055.915659 0.503136 BFGS: 973 17:53:46 -1055.916168 0.442420 BFGS: 974 17:53:47 -1055.916593 0.426471 BFGS: 975 17:53:47 -1055.916975 0.354738 BFGS: 976 17:53:48 -1055.917326 0.363550 BFGS: 977 17:53:48 -1055.917617 0.298384 BFGS: 978 17:53:49 -1055.917829 0.237317 BFGS: 979 17:53:50 -1055.917985 0.226695 BFGS: 980 17:53:50 -1055.918098 0.218136 BFGS: 981 17:53:51 -1055.918172 0.202975 BFGS: 982 17:53:51 -1055.918225 0.194841 BFGS: 983 17:53:51 -1055.918281 0.213612 BFGS: 984 17:53:52 -1055.918361 0.234367 BFGS: 985 17:53:53 -1055.918475 0.238786 BFGS: 986 17:53:53 -1055.918610 0.261668 BFGS: 987 17:53:54 -1055.918731 0.255611 BFGS: 988 17:53:54 -1055.918819 0.201593 BFGS: 989 17:53:55 -1055.918877 0.168044 BFGS: 990 17:53:57 -1055.918919 0.160000 BFGS: 991 17:53:58 -1055.918954 0.157648 BFGS: 992 17:53:59 -1055.918998 0.169669 BFGS: 993 17:54:01 -1055.919053 0.198074 BFGS: 994 17:54:02 -1055.919134 0.199677 BFGS: 995 17:54:03 -1055.919221 0.185269 BFGS: 996 17:54:03 -1055.919296 0.194701 BFGS: 997 17:54:04 -1055.919351 0.175951 BFGS: 998 17:54:05 -1055.919401 0.154227 BFGS: 999 17:54:06 -1055.919462 0.190192 BFGS: 1000 17:54:07 -1055.919536 0.200802 BFGS: 1001 17:54:08 -1055.919603 0.147720 BFGS: 1002 17:54:09 -1055.919638 0.092905 BFGS: 1003 17:54:10 -1055.919651 0.083916 BFGS: 1004 17:54:11 -1055.919658 0.072600 BFGS: 1005 17:54:12 -1055.919664 0.069683 BFGS: 1006 17:54:13 -1055.919673 0.075843 BFGS: 1007 17:54:14 -1055.919684 0.074022 BFGS: 1008 17:54:15 -1055.919696 0.067667 BFGS: 1009 17:54:16 -1055.919706 0.069709 BFGS: 1010 17:54:17 -1055.919716 0.080493 BFGS: 1011 17:54:18 -1055.919727 0.084172 BFGS: 1012 17:54:19 -1055.919738 0.080710 BFGS: 1013 17:54:20 -1055.919749 0.063364 BFGS: 1014 17:54:21 -1055.919758 0.061586 BFGS: 1015 17:54:22 -1055.919768 0.080963 BFGS: 1016 17:54:23 -1055.919781 0.101421 BFGS: 1017 17:54:24 -1055.919798 0.114831 BFGS: 1018 17:54:24 -1055.919815 0.113535 BFGS: 1019 17:54:25 -1055.919829 0.099390 BFGS: 1020 17:54:26 -1055.919839 0.081832 BFGS: 1021 17:54:27 -1055.919848 0.088095 BFGS: 1022 17:54:28 -1055.919859 0.076376 BFGS: 1023 17:54:29 -1055.919869 0.055251 BFGS: 1024 17:54:30 -1055.919876 0.053403 BFGS: 1025 17:54:31 -1055.919881 0.046076 BFGS: 1026 17:54:32 -1055.919885 0.047044 BFGS: 1027 17:54:33 -1055.919889 0.049349 BFGS: 1028 17:54:34 -1055.919894 0.049091 BFGS: 1029 17:54:35 -1055.919902 0.048210 BFGS: 1030 17:54:36 -1055.919911 0.049800 BFGS: 1031 17:54:37 -1055.919920 0.043555 BFGS: 1032 17:54:38 -1055.919925 0.037324 BFGS: 1033 17:54:38 -1055.919927 0.030192 BFGS: 1034 17:54:39 -1055.919928 0.021131 BFGS: 1035 17:54:40 -1055.919929 0.016386 BFGS: 1036 17:54:41 -1055.919930 0.017880 BFGS: 1037 17:54:42 -1055.919931 0.019337 BFGS: 1038 17:54:43 -1055.919932 0.018565 BFGS: 1039 17:54:44 -1055.919933 0.014861 BFGS: 1040 17:54:45 -1055.919934 0.011186 BFGS: 1041 17:54:46 -1055.919934 0.007828 BFGS: 1042 17:54:46 -1055.919934 0.008068 BFGS: 1043 17:54:47 -1055.919934 0.007366 BFGS: 1044 17:54:48 -1055.919934 0.006072 BFGS: 1045 17:54:49 -1055.919934 0.005797 BFGS: 1046 17:54:50 -1055.919934 0.006340 BFGS: 1047 17:54:51 -1055.919934 0.005848 BFGS: 1048 17:54:52 -1055.919935 0.003382 BFGS: 1049 17:54:52 -1055.919935 0.001918 BFGS: 1050 17:54:53 -1055.919935 0.001736 BFGS: 1051 17:54:54 -1055.919935 0.001868 BFGS: 1052 17:54:55 -1055.919935 0.001787 BFGS: 1053 17:54:56 -1055.919935 0.001913 BFGS: 1054 17:54:57 -1055.919935 0.001735 BFGS: 1055 17:54:57 -1055.919935 0.002158 BFGS: 1056 17:54:58 -1055.919935 0.002036 BFGS: 1057 17:54:59 -1055.919935 0.001061 BFGS: 1058 17:55:00 -1055.919935 0.000750 BFGS: 1059 17:55:00 -1055.919935 0.000746 BFGS: 1060 17:55:01 -1055.919935 0.000831 BFGS: 1061 17:55:02 -1055.919935 0.000852 BFGS: 1062 17:55:02 -1055.919935 0.001020 BFGS: 1063 17:55:03 -1055.919935 0.000982 BFGS: 1064 17:55:04 -1055.919935 0.000797 BFGS: 1065 17:55:05 -1055.919935 0.000680 BFGS: 1066 17:55:05 -1055.919935 0.000751 BFGS: 1067 17:55:06 -1055.919935 0.000861 BFGS: 1068 17:55:07 -1055.919935 0.000999 BFGS: 1069 17:55:07 -1055.919935 0.001357 BFGS: 1070 17:55:08 -1055.919935 0.001520 BFGS: 1071 17:55:09 -1055.919935 0.001120 BFGS: 1072 17:55:09 -1055.919935 0.000415 BFGS: 1073 17:55:10 -1055.919935 0.000108 BFGS: 1074 17:55:10 -1055.919935 0.000041 BFGS: 1075 17:55:11 -1055.919935 0.000020 BFGS: 1076 17:55:11 -1055.919935 0.000005 BFGS: 1077 17:55:12 -1055.919935 0.000003 BFGS: 1078 17:55:13 -1055.919935 0.000002 BFGS: 1079 17:55:13 -1055.919935 0.000001 BFGS: 1080 17:55:14 -1055.919935 0.000001 BFGS: 1081 17:55:14 -1055.919935 0.000000 BFGS: 1082 17:55:15 -1055.919935 0.000000 BFGS: 1083 17:55:16 -1055.919935 0.000000 BFGS: 1084 17:55:16 -1055.919935 0.000000 BFGS: 1085 17:55:17 -1055.919935 0.000000 BFGS: 1086 17:55:17 -1055.919935 0.000000 BFGS: 1087 17:55:17 -1055.919935 0.000000 BFGS: 1088 17:55:18 -1055.919935 0.000000 BFGS: 1089 17:55:18 -1055.919935 0.000000 BFGS: 1090 17:55:19 -1055.919935 0.000000 BFGS: 1091 17:55:19 -1055.919935 0.000000 BFGS: 1092 17:55:20 -1055.919935 0.000000 BFGS: 1093 17:55:21 -1055.919935 0.000000 Minimization converged after 1093 steps. Maximum force component: 5.707392047198729e-09 eV/Angstrom Maximum stress component: 8.418137790322008e-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 = [[0.31551321 0.81914738 0.8647181 ] [0.64905291 0.59544837 0.84443506] [0.65834982 0.53789065 0.08654939] [0.62554787 0.59820277 0.27276112] [0.60040249 0.62596374 0.87105144] [0.41365272 0.76620094 0.90742506] [0.45533935 0.80748856 0.0316111 ] [0.51138156 0.64518794 0.78650115] [0.632488 0.65800633 0.67521178] [0.37475367 0.97510857 0.1734235 ] [0.4379157 0.87145509 0.34216404] [0.59026703 0.65593754 0.37477166] [0.41055159 0.91425401 0.08633631] [0.61697074 0.71912546 0.50540146] [0.36618477 0.80705166 0.90375126] [0.55729137 0.61647375 0.60343252] [0.57428758 0.59344935 0.11862148] [0.4411096 0.8611189 0.7848907 ] [0.38802913 0.04659513 0.30238034] [0.41743836 0.81180164 0.39624786] [0.40658002 0.83969412 0.9852288 ] [0.5387261 0.65241147 0.25720407] [0.63513252 0.66091919 0.17221262] [0.46467641 0.90903319 0.13737049] [0.66735473 0.75315966 0.10825422] [0.60246845 0.51281421 0.51644124] [0.46886055 0.71945844 0.38288986] [0.41701561 0.61488849 0.63312055] [0.43605449 0.98606294 0.74173319] [0.70535548 0.61786195 0.44335802] [0.51421328 0.85500406 0.59586142] [0.56016782 0.73115148 0.96163721] [0.35496886 0.89174523 0.52253153] [0.32816915 0.0452147 0.74659397] [0.5053173 0.55503447 0.09589709] [0.35801177 0.73033863 0.26978035]] cellpar = Cell([[11.782518373655526, 0.4109342522669726, -1.7394086326368376], [0.5910127297820429, 8.13832249704666, -2.1738767787131246], [0.06231669703298796, -0.0030410992163085308, 1.2643202677565837]]) forces = [[-1.66045829e-09 7.61306276e-11 1.81594531e-11] [-2.05597130e-09 -2.00604418e-09 5.40258074e-10] [ 1.60500415e-10 -6.85659753e-10 -1.12808521e-11] [ 4.70182901e-10 -2.05417651e-09 1.50593184e-10] [-1.54864119e-09 -2.19059564e-09 -9.69568255e-10] [ 8.90196659e-10 4.16120028e-09 -1.25711269e-09] [ 2.13211428e-11 -1.24524537e-09 -6.82216728e-10] [-3.21489822e-09 -1.99787755e-10 6.64614194e-10] [ 8.74124845e-10 1.22450538e-09 4.05635743e-10] [ 1.63805992e-09 -7.98288052e-10 -2.12863196e-10] [-3.04198430e-10 4.13621962e-09 -1.50990454e-09] [ 7.31622344e-10 1.83652506e-10 6.89146042e-10] [ 2.40907135e-09 -1.63533534e-09 1.28682892e-09] [ 2.81834158e-09 2.42790482e-10 -1.09189621e-09] [ 9.11866596e-10 -4.81406464e-09 -9.72128397e-10] [ 4.30430679e-09 -1.58781086e-09 3.14163877e-10] [-4.52189850e-10 5.65980748e-10 -1.23264948e-09] [-3.06656051e-09 -5.83174292e-10 2.53816008e-09] [-5.31833039e-10 -3.84123615e-10 7.41351432e-10] [ 1.05137124e-09 -1.44039542e-09 6.61574791e-10] [ 3.58587422e-09 -2.12272749e-09 -3.02671242e-09] [-1.15508384e-09 -3.60407520e-09 9.46927666e-10] [ 9.33355612e-10 5.05441198e-09 9.66570245e-10] [ 1.11203114e-09 -1.10242999e-09 1.95736505e-09] [-4.31947805e-09 -3.61967828e-09 3.75888477e-10] [ 1.14048870e-09 7.76106954e-10 5.55379172e-10] [-3.02736985e-09 5.44262790e-10 8.37503318e-10] [ 1.97464175e-09 -1.00750128e-09 -3.71657512e-10] [ 7.23984114e-10 -2.43002797e-09 -1.26747966e-09] [-1.50799489e-09 6.44262403e-10 -2.34522329e-10] [-2.52130876e-09 2.12419307e-10 -1.16610579e-09] [ 2.43526978e-09 5.70739205e-09 -2.01358362e-09] [-2.68974725e-09 2.88203671e-09 -2.49190356e-11] [-8.14897286e-10 -8.40906577e-10 1.33143772e-10] [ 8.87805462e-10 3.00874644e-09 1.90169765e-10] [-2.03686259e-10 4.93192156e-09 2.07115913e-09]] stress = [4.95220371e-11 8.41813779e-11 4.43321632e-11 1.33485324e-11 3.84920319e-12 2.92548811e-11] energy per atom = -29.331109297533267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0