element(s): ['H', 'O'] AFLOW prototype label: A2B_mP36_4_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2827', '0.47984353', '0.98719017', '90.7135', '0.84035067', '0.14125177', '0.70068583', '0.16402336', '0.2395771', '0.093019', '0.034442989', '0.96423266', '0.027496519', '0.21427123', '0.89542321', '0.84371999', '0.34081208', '0.60845731', '0.79944843', '0.47012714', '0.93985151', '0.47481767', '0.33234762', '0.016663116', '0.59728033', '0.025053789', '0.052606709', '0.46924132', '0.90667693', '0.97968866', '0.32362792', '0.40511075', '0.76631841', '0.17388557', '0.52433588', '0.69099989', '0.031808599', '0.70991043', '0.859618', '0.65676512', '0.75255501', '0.0013674865', '0.74771914', '0.49556646', '0.86981338', '0.11210222', '0.99732728', '0.87579586', '0.38705023', '0.3897216', '0.11784383', '0.50245517', '0.2527073', '0.75032061', '0.75284226', '0.11121612', '0.14364587', '0.99318844'] 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', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.29931417 0.14125177 0.84035067] [0.906981 0.2395771 0.16402336] [0.97250348 0.96423266 0.03444299] [0.15628001 0.89542321 0.21427123] [0.20055157 0.60845731 0.34081208] [0.52518233 0.93985151 0.47012714] [0.40271967 0.01666312 0.33234762] [0.53075868 0.05260671 0.02505379] [0.67637208 0.97968866 0.90667693] [0.82611443 0.76631841 0.40511075] [0.9681914 0.69099989 0.52433588] [0.34323488 0.859618 0.70991043] [0.25228086 0.00136749 0.75255501] [0.88789778 0.86981338 0.49556646] [0.61294977 0.87579586 0.99732728] [0.49754483 0.11784383 0.3897216 ] [0.24715774 0.75032061 0.2527073 ] [0.00681156 0.14364587 0.11121612]] spacegroup = 4 cell = [[8.1766, 0, 0], [0, 3.9744, 0], [0.10314116955561, 0, 8.2820577871168]] ========================================= Step Time Energy fmax BFGS: 0 17:14:42 -123.125820 8.789926 BFGS: 1 17:14:43 -115.772492 30.195408 BFGS: 2 17:14:44 -124.843619 6.644787 BFGS: 3 17:14:45 -119.331968 27.346586 BFGS: 4 17:14:46 -122.847628 20.142455 BFGS: 5 17:14:47 -121.883725 29.398321 BFGS: 6 17:14:48 -117.765987 84.181170 BFGS: 7 17:14:49 -118.907428 37.078912 BFGS: 8 17:14:50 -120.328704 12.481811 BFGS: 9 17:14:52 -121.207456 30.059645 BFGS: 10 17:14:53 -119.800730 40.083177 BFGS: 11 17:14:54 -118.435178 63.003051 BFGS: 12 17:14:55 -119.348474 35.444434 BFGS: 13 17:14:56 -121.138053 21.164249 BFGS: 14 17:14:57 -119.823092 38.852190 BFGS: 15 17:14:58 -120.809195 19.357620 BFGS: 16 17:14:59 -121.604226 22.260264 BFGS: 17 17:14:59 -122.739698 19.671945 BFGS: 18 17:15:00 -125.187766 11.732124 BFGS: 19 17:15:00 -126.295941 9.624871 BFGS: 20 17:15:01 -125.088566 27.040659 BFGS: 21 17:15:01 -127.786607 3.759563 BFGS: 22 17:15:02 -128.723163 3.565073 BFGS: 23 17:15:03 -129.778964 7.831899 BFGS: 24 17:15:04 -130.817405 15.496329 BFGS: 25 17:15:05 -131.886163 24.843593 BFGS: 26 17:15:05 -132.926017 37.068725 BFGS: 27 17:15:07 -133.774670 47.862693 BFGS: 28 17:15:09 -134.581577 57.265027 BFGS: 29 17:15:10 -135.379622 67.186010 BFGS: 30 17:15:11 -136.228741 77.033677 BFGS: 31 17:15:12 -137.321597 84.741623 BFGS: 32 17:15:12 -138.565417 90.880381 BFGS: 33 17:15:13 -139.833536 93.150560 BFGS: 34 17:15:14 -141.137159 91.476758 BFGS: 35 17:15:14 -142.500527 85.913584 BFGS: 36 17:15:15 -143.820280 77.106045 BFGS: 37 17:15:15 -146.047182 68.049111 BFGS: 38 17:15:16 -148.205201 58.817752 BFGS: 39 17:15:16 -150.562304 48.304911 BFGS: 40 17:15:17 -152.301685 41.157310 BFGS: 41 17:15:18 -154.450119 33.410894 BFGS: 42 17:15:18 -156.295476 25.897301 BFGS: 43 17:15:19 -158.362983 18.441634 BFGS: 44 17:15:20 -160.179419 12.749563 BFGS: 45 17:15:20 -162.113918 12.169419 BFGS: 46 17:15:21 -163.804911 10.910655 BFGS: 47 17:15:21 -165.499940 10.837379 BFGS: 48 17:15:22 -167.217714 12.107475 BFGS: 49 17:15:23 -168.993132 16.238873 BFGS: 50 17:15:25 -172.302127 19.166310 BFGS: 51 17:15:26 -177.178683 22.902107 BFGS: 52 17:15:28 -178.366962 48.908588 BFGS: 53 17:15:29 -181.720063 23.098238 BFGS: 54 17:15:31 -184.978257 20.295779 BFGS: 55 17:15:33 -189.388746 24.568413 BFGS: 56 17:15:35 -191.295162 28.909189 BFGS: 57 17:15:36 -193.150043 21.497597 BFGS: 58 17:15:39 -194.637765 19.325163 BFGS: 59 17:15:41 -196.157593 17.036346 BFGS: 60 17:15:43 -197.634127 16.657739 BFGS: 61 17:15:43 -199.696936 17.048722 BFGS: 62 17:15:43 -203.575300 23.367473 BFGS: 63 17:15:43 -206.631377 17.211333 BFGS: 64 17:15:44 -207.139911 18.159574 BFGS: 65 17:15:45 -208.005897 16.224313 BFGS: 66 17:15:47 -208.909834 16.329084 BFGS: 67 17:15:49 -209.867227 17.764801 BFGS: 68 17:15:50 -210.820980 19.124230 BFGS: 69 17:15:51 -211.789927 20.309337 BFGS: 70 17:15:52 -212.710394 21.495761 BFGS: 71 17:15:53 -213.630469 22.502055 BFGS: 72 17:15:54 -214.535752 22.566835 BFGS: 73 17:15:56 -215.519668 23.626277 BFGS: 74 17:15:57 -216.783513 26.400995 BFGS: 75 17:15:58 -217.668314 28.695815 BFGS: 76 17:15:59 -218.435113 30.514052 BFGS: 77 17:16:00 -219.100611 31.309401 BFGS: 78 17:16:02 -219.792272 32.536579 BFGS: 79 17:16:04 -220.468815 32.109456 BFGS: 80 17:16:06 -221.183263 31.882410 BFGS: 81 17:16:07 -221.908410 31.511461 BFGS: 82 17:16:09 -222.654914 30.843920 BFGS: 83 17:16:10 -223.401683 30.661660 BFGS: 84 17:16:11 -224.162876 30.368271 BFGS: 85 17:16:12 -224.917602 30.185884 BFGS: 86 17:16:14 -225.683175 29.750534 BFGS: 87 17:16:15 -226.443219 29.347517 BFGS: 88 17:16:16 -227.210443 28.798228 BFGS: 89 17:16:18 -227.975452 28.190491 BFGS: 90 17:16:20 -228.742289 30.270402 BFGS: 91 17:16:21 -229.509047 32.492149 BFGS: 92 17:16:22 -230.276622 34.921617 BFGS: 93 17:16:23 -231.042976 37.257502 BFGS: 94 17:16:24 -231.800667 39.700030 BFGS: 95 17:16:25 -232.550771 41.803724 BFGS: 96 17:16:26 -233.286242 44.062534 BFGS: 97 17:16:26 -234.009088 45.555333 BFGS: 98 17:16:27 -234.723709 47.145611 BFGS: 99 17:16:28 -235.419115 48.316355 BFGS: 100 17:16:29 -236.134031 48.504751 BFGS: 101 17:16:31 -236.839031 49.419844 BFGS: 102 17:16:33 -237.542675 50.347006 BFGS: 103 17:16:35 -238.245738 51.198608 BFGS: 104 17:16:35 -238.951131 51.969226 BFGS: 105 17:16:36 -239.663048 52.365030 BFGS: 106 17:16:37 -240.389091 52.332580 BFGS: 107 17:16:39 -241.136387 52.244151 BFGS: 108 17:16:40 -241.910105 52.906362 BFGS: 109 17:16:42 -242.707757 53.055739 BFGS: 110 17:16:43 -243.514519 52.875801 BFGS: 111 17:16:45 -244.320029 52.356541 BFGS: 112 17:16:45 -245.126912 51.009656 BFGS: 113 17:16:46 -245.919758 49.542858 BFGS: 114 17:16:47 -246.721507 46.727717 BFGS: 115 17:16:47 -247.491107 45.188635 BFGS: 116 17:16:48 -248.305020 41.461288 BFGS: 117 17:16:49 -249.074295 40.171452 BFGS: 118 17:16:49 -249.894090 37.921286 BFGS: 119 17:16:50 -250.703345 36.728504 BFGS: 120 17:16:51 -251.535059 35.725048 BFGS: 121 17:16:51 -252.358466 35.017940 BFGS: 122 17:16:52 -253.186653 34.677040 BFGS: 123 17:16:53 -254.004454 34.193666 BFGS: 124 17:16:53 -254.822174 33.913382 BFGS: 125 17:16:54 -255.638073 33.369498 BFGS: 126 17:16:55 -256.442061 32.736870 BFGS: 127 17:16:56 -257.252960 32.114222 BFGS: 128 17:16:56 -258.029241 30.907399 BFGS: 129 17:16:57 -258.824110 30.255657 BFGS: 130 17:16:58 -259.581069 28.698334 BFGS: 131 17:16:59 -260.344389 27.572682 BFGS: 132 17:16:59 -261.099441 26.342071 BFGS: 133 17:17:01 -261.842898 26.085810 BFGS: 134 17:17:03 -262.582277 26.220178 BFGS: 135 17:17:04 -263.309382 26.315139 BFGS: 136 17:17:05 -264.032225 26.248338 BFGS: 137 17:17:05 -264.757310 26.014697 BFGS: 138 17:17:07 -265.482541 25.914737 BFGS: 139 17:17:08 -266.227413 25.435957 BFGS: 140 17:17:10 -266.967857 25.529059 BFGS: 141 17:17:11 -267.750456 25.044852 BFGS: 142 17:17:12 -268.524557 25.378033 BFGS: 143 17:17:13 -269.339372 25.297356 BFGS: 144 17:17:13 -270.147917 25.808698 BFGS: 145 17:17:14 -270.997192 25.875886 BFGS: 146 17:17:16 -271.856929 26.216922 BFGS: 147 17:17:18 -272.751857 25.880014 BFGS: 148 17:17:20 -273.679459 25.717424 BFGS: 149 17:17:22 -274.628914 24.794373 BFGS: 150 17:17:24 -275.610312 24.182620 BFGS: 151 17:17:25 -276.635915 24.038521 BFGS: 152 17:17:26 -277.660145 24.075831 BFGS: 153 17:17:27 -278.748011 24.229825 BFGS: 154 17:17:28 -279.818796 24.317126 BFGS: 155 17:17:29 -280.946840 24.795534 BFGS: 156 17:17:29 -282.058549 25.187431 BFGS: 157 17:17:30 -283.217068 25.507096 BFGS: 158 17:17:31 -284.358428 25.774156 BFGS: 159 17:17:32 -285.533049 25.947733 BFGS: 160 17:17:33 -286.692259 26.093127 BFGS: 161 17:17:33 -287.865323 26.154730 BFGS: 162 17:17:33 -289.038074 26.181867 BFGS: 163 17:17:34 -290.210830 27.280104 BFGS: 164 17:17:35 -291.407890 30.779709 BFGS: 165 17:17:35 -292.599758 34.179539 BFGS: 166 17:17:36 -293.834602 37.898032 BFGS: 167 17:17:37 -295.054167 40.851176 BFGS: 168 17:17:38 -296.317618 44.554813 BFGS: 169 17:17:40 -297.551543 46.579382 BFGS: 170 17:17:42 -298.814991 49.955777 BFGS: 171 17:17:43 -300.070386 51.520317 BFGS: 172 17:17:44 -301.408461 54.168642 BFGS: 173 17:17:46 -302.801624 55.869355 BFGS: 174 17:17:47 -304.220320 57.094645 BFGS: 175 17:17:49 -305.656855 57.873735 BFGS: 176 17:17:50 -307.114282 58.460305 BFGS: 177 17:17:52 -308.580233 58.783649 BFGS: 178 17:17:53 -310.042169 58.820323 BFGS: 179 17:17:55 -311.477600 58.870188 BFGS: 180 17:17:57 -312.968813 58.430337 BFGS: 181 17:17:58 -314.428446 58.383813 BFGS: 182 17:18:00 -315.936300 57.525025 BFGS: 183 17:18:02 -317.322443 57.033300 BFGS: 184 17:18:03 -318.669372 55.740071 BFGS: 185 17:18:05 -319.929484 54.618407 BFGS: 186 17:18:06 -321.472115 54.700662 BFGS: 187 17:18:07 -322.828749 53.511918 BFGS: 188 17:18:08 -324.197241 52.781102 BFGS: 189 17:18:09 -325.562299 51.676197 BFGS: 190 17:18:10 -326.928080 50.994467 BFGS: 191 17:18:12 -328.271418 50.118677 BFGS: 192 17:18:13 -329.578791 49.777543 BFGS: 193 17:18:14 -330.824083 49.032364 BFGS: 194 17:18:15 -331.973385 48.776859 BFGS: 195 17:18:16 -333.134064 48.189197 BFGS: 196 17:18:17 -334.186818 47.399413 BFGS: 197 17:18:18 -335.297891 46.923181 BFGS: 198 17:18:20 -336.311120 45.928387 BFGS: 199 17:18:21 -337.370015 45.255067 BFGS: 200 17:18:22 -338.397417 44.403883 BFGS: 201 17:18:24 -339.425014 43.618136 BFGS: 202 17:18:25 -340.437896 42.841070 BFGS: 203 17:18:27 -341.439494 42.076825 BFGS: 204 17:18:29 -342.434891 41.354102 BFGS: 205 17:18:31 -343.425742 40.654494 BFGS: 206 17:18:32 -344.418828 40.028742 BFGS: 207 17:18:33 -345.413471 39.440817 BFGS: 208 17:18:34 -346.412769 38.919694 BFGS: 209 17:18:36 -347.415644 38.429346 BFGS: 210 17:18:38 -348.420558 37.965664 BFGS: 211 17:18:40 -349.425000 37.505121 BFGS: 212 17:18:41 -350.426314 36.985341 BFGS: 213 17:18:43 -351.415469 36.412872 BFGS: 214 17:18:44 -352.386102 35.829496 BFGS: 215 17:18:45 -353.342807 35.255619 BFGS: 216 17:18:47 -354.297359 34.808388 BFGS: 217 17:18:48 -355.248064 34.389080 BFGS: 218 17:18:49 -356.198419 33.960107 BFGS: 219 17:18:51 -357.149471 33.501108 BFGS: 220 17:18:52 -358.101195 32.993376 BFGS: 221 17:18:53 -359.057028 32.440481 BFGS: 222 17:18:54 -360.017622 31.799711 BFGS: 223 17:18:56 -360.985747 31.089867 BFGS: 224 17:18:57 -361.961681 30.277530 BFGS: 225 17:18:58 -362.947427 29.386812 BFGS: 226 17:19:00 -363.941076 28.777512 BFGS: 227 17:19:01 -364.942780 29.459402 BFGS: 228 17:19:03 -365.950053 30.117038 BFGS: 229 17:19:04 -366.961638 30.783552 BFGS: 230 17:19:06 -367.976340 31.390365 BFGS: 231 17:19:07 -368.993756 31.985299 BFGS: 232 17:19:08 -370.011583 32.502196 BFGS: 233 17:19:10 -371.032673 33.020335 BFGS: 234 17:19:13 -372.057399 33.464604 BFGS: 235 17:19:14 -373.089120 33.928821 BFGS: 236 17:19:15 -374.121758 34.306513 BFGS: 237 17:19:16 -375.165687 34.728462 BFGS: 238 17:19:17 -376.215022 35.001651 BFGS: 239 17:19:19 -377.276736 35.382011 BFGS: 240 17:19:21 -378.347848 35.554390 BFGS: 241 17:19:22 -379.430475 35.870116 BFGS: 242 17:19:23 -380.529866 35.966987 BFGS: 243 17:19:23 -381.649123 36.194453 BFGS: 244 17:19:24 -382.790786 36.231689 BFGS: 245 17:19:26 -383.956468 36.376499 BFGS: 246 17:19:29 -385.145449 36.334897 BFGS: 247 17:19:31 -386.366634 36.418773 BFGS: 248 17:19:31 -387.616830 36.276932 BFGS: 249 17:19:32 -388.906667 36.273659 BFGS: 250 17:19:34 -390.234804 36.024870 BFGS: 251 17:19:35 -391.616646 35.880062 BFGS: 252 17:19:36 -393.048074 35.509577 BFGS: 253 17:19:37 -394.523665 35.096707 BFGS: 254 17:19:38 -396.022101 34.569767 BFGS: 255 17:19:39 -397.539922 33.811051 BFGS: 256 17:19:41 -399.083900 34.982673 BFGS: 257 17:19:42 -400.630100 37.824358 BFGS: 258 17:19:43 -402.239440 40.245264 BFGS: 259 17:19:44 -403.811606 42.228755 BFGS: 260 17:19:46 -405.539192 43.074494 BFGS: 261 17:19:47 -407.054212 43.484266 BFGS: 262 17:19:48 -408.655352 42.349018 BFGS: 263 17:19:49 -410.144563 41.131111 BFGS: 264 17:19:50 -411.785311 39.098496 BFGS: 265 17:19:50 -413.486993 37.071802 BFGS: 266 17:19:51 -415.297915 34.869313 BFGS: 267 17:19:52 -416.724372 33.129969 BFGS: 268 17:19:53 -420.869211 34.288096 BFGS: 269 17:19:54 -424.845446 34.324375 BFGS: 270 17:19:56 -428.687582 32.860176 BFGS: 271 17:19:57 -431.272543 30.581264 BFGS: 272 17:19:57 -433.225797 29.345991 BFGS: 273 17:19:58 -434.952058 28.882454 BFGS: 274 17:19:59 -436.617089 29.938679 BFGS: 275 17:20:00 -438.263801 30.559536 BFGS: 276 17:20:01 -439.958653 31.354668 BFGS: 277 17:20:02 -441.714170 31.749405 BFGS: 278 17:20:03 -443.528569 31.941429 BFGS: 279 17:20:04 -445.415858 31.918441 BFGS: 280 17:20:06 -447.304178 31.663771 BFGS: 281 17:20:07 -449.160407 32.123874 BFGS: 282 17:20:08 -450.978207 32.787015 BFGS: 283 17:20:08 -452.750595 33.129297 BFGS: 284 17:20:09 -454.496614 33.341533 BFGS: 285 17:20:12 -456.197910 33.120857 BFGS: 286 17:20:13 -457.877653 32.817570 BFGS: 287 17:20:14 -459.509825 32.331732 BFGS: 288 17:20:15 -461.115151 32.083492 BFGS: 289 17:20:17 -462.692152 31.685174 BFGS: 290 17:20:18 -464.238312 31.670258 BFGS: 291 17:20:20 -465.780261 31.428471 BFGS: 292 17:20:21 -467.287207 31.561114 BFGS: 293 17:20:22 -468.809305 31.458189 BFGS: 294 17:20:23 -470.298807 31.530359 BFGS: 295 17:20:25 -471.819503 31.340517 BFGS: 296 17:20:26 -473.305276 31.178843 BFGS: 297 17:20:26 -474.786956 30.715317 BFGS: 298 17:20:27 -476.129304 30.323358 BFGS: 299 17:20:28 -477.455766 29.679241 BFGS: 300 17:20:29 -478.691432 29.168644 BFGS: 301 17:20:30 -479.939120 28.462510 BFGS: 302 17:20:31 -481.126946 27.898043 BFGS: 303 17:20:33 -482.325934 27.448186 BFGS: 304 17:20:34 -483.496472 27.368532 BFGS: 305 17:20:36 -484.665735 27.237357 BFGS: 306 17:20:37 -485.826549 27.007422 BFGS: 307 17:20:40 -486.965484 26.744414 BFGS: 308 17:20:42 -488.092948 26.416861 BFGS: 309 17:20:44 -489.184912 26.066818 BFGS: 310 17:20:46 -490.250434 25.693169 BFGS: 311 17:20:48 -491.264157 25.317854 BFGS: 312 17:20:49 -492.230042 24.963979 BFGS: 313 17:20:52 -493.123374 24.640009 BFGS: 314 17:20:53 -493.950259 24.390437 BFGS: 315 17:20:55 -494.719611 24.177002 BFGS: 316 17:20:56 -495.465557 23.996873 BFGS: 317 17:20:57 -496.193586 23.798976 BFGS: 318 17:20:58 -496.913659 23.621219 BFGS: 319 17:20:58 -497.625679 23.431499 BFGS: 320 17:20:59 -498.347667 23.262084 BFGS: 321 17:21:00 -499.081130 23.067864 BFGS: 322 17:21:00 -499.841441 22.908089 BFGS: 323 17:21:01 -500.650280 22.697383 BFGS: 324 17:21:02 -501.545829 22.572494 BFGS: 325 17:21:02 -502.452630 22.454100 BFGS: 326 17:21:03 -503.419527 22.811223 BFGS: 327 17:21:04 -504.395569 23.009380 BFGS: 328 17:21:05 -505.436868 23.300597 BFGS: 329 17:21:05 -506.391514 23.494909 BFGS: 330 17:21:06 -507.473666 24.154180 BFGS: 331 17:21:06 -508.751465 25.208247 BFGS: 332 17:21:07 -509.923558 26.047368 BFGS: 333 17:21:08 -511.117391 26.818532 BFGS: 334 17:21:08 -512.314273 27.678044 BFGS: 335 17:21:09 -513.453777 28.399256 BFGS: 336 17:21:10 -514.837289 29.572068 BFGS: 337 17:21:10 -516.216905 30.778682 BFGS: 338 17:21:11 -517.598429 31.954396 BFGS: 339 17:21:12 -519.000028 32.981608 BFGS: 340 17:21:12 -520.457407 33.679816 BFGS: 341 17:21:13 -522.007519 33.906591 BFGS: 342 17:21:13 -523.667651 33.636589 BFGS: 343 17:21:14 -525.423167 33.030585 BFGS: 344 17:21:15 -527.235754 32.289983 BFGS: 345 17:21:15 -529.063647 31.577834 BFGS: 346 17:21:16 -530.876278 30.942027 BFGS: 347 17:21:17 -532.653855 30.397426 BFGS: 348 17:21:17 -534.393347 29.893708 BFGS: 349 17:21:18 -536.091069 29.428041 BFGS: 350 17:21:19 -537.757863 28.945290 BFGS: 351 17:21:19 -539.384932 28.485702 BFGS: 352 17:21:21 -541.009876 27.980480 BFGS: 353 17:21:22 -542.573911 27.525177 BFGS: 354 17:21:24 -544.173506 27.021945 BFGS: 355 17:21:25 -545.730262 26.481030 BFGS: 356 17:21:27 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17:27:24 -1061.012481 27.599543 BFGS: 721 17:27:25 -1061.837160 27.155169 BFGS: 722 17:27:25 -1062.662559 26.682216 BFGS: 723 17:27:26 -1063.473499 26.182871 BFGS: 724 17:27:27 -1064.289839 26.455619 BFGS: 725 17:27:28 -1065.096894 26.845358 BFGS: 726 17:27:29 -1065.914663 27.143120 BFGS: 727 17:27:30 -1066.728611 27.518258 BFGS: 728 17:27:30 -1067.560100 27.779504 BFGS: 729 17:27:31 -1068.393334 28.123944 BFGS: 730 17:27:32 -1069.249823 28.331930 BFGS: 731 17:27:32 -1070.109920 28.608377 BFGS: 732 17:27:33 -1071.004384 28.716442 BFGS: 733 17:27:34 -1071.906370 28.891645 BFGS: 734 17:27:35 -1072.847486 28.842118 BFGS: 735 17:27:35 -1073.798167 28.830476 BFGS: 736 17:27:36 -1074.797968 28.526791 BFGS: 737 17:27:37 -1075.802933 28.292721 BFGS: 738 17:27:38 -1076.868916 27.983270 BFGS: 739 17:27:39 -1077.927521 27.588491 BFGS: 740 17:27:40 -1079.071607 26.882903 BFGS: 741 17:27:41 -1080.204876 26.068018 BFGS: 742 17:27:42 -1081.515887 24.709836 BFGS: 743 17:27:43 -1082.834043 23.711582 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17.764151 BFGS: 768 17:28:13 -1109.642832 18.115212 BFGS: 769 17:28:13 -1110.291838 18.525077 BFGS: 770 17:28:14 -1110.904452 18.869217 BFGS: 771 17:28:16 -1111.518603 19.265157 BFGS: 772 17:28:17 -1112.116969 19.610901 BFGS: 773 17:28:19 -1112.732113 20.009384 BFGS: 774 17:28:21 -1113.344223 20.349859 BFGS: 775 17:28:23 -1113.991358 20.749092 BFGS: 776 17:28:25 -1114.641738 21.062445 BFGS: 777 17:28:25 -1115.325866 21.440142 BFGS: 778 17:28:26 -1116.008121 21.659295 BFGS: 779 17:28:27 -1116.723456 21.981772 BFGS: 780 17:28:29 -1117.417823 22.042233 BFGS: 781 17:28:32 -1118.150664 22.288998 BFGS: 782 17:28:34 -1118.832708 22.141541 BFGS: 783 17:28:35 -1119.556907 22.263780 BFGS: 784 17:28:36 -1120.216039 21.942940 BFGS: 785 17:28:37 -1120.904946 21.834750 BFGS: 786 17:28:38 -1121.544875 21.391002 BFGS: 787 17:28:39 -1122.204442 21.031481 BFGS: 788 17:28:40 -1122.839971 20.454829 BFGS: 789 17:28:41 -1123.486958 19.891135 BFGS: 790 17:28:42 -1124.103053 19.235238 BFGS: 791 17:28:42 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17:29:08 -1136.869938 21.429356 BFGS: 816 17:29:09 -1137.192474 22.653017 BFGS: 817 17:29:09 -1137.523421 23.579973 BFGS: 818 17:29:10 -1137.848421 24.267341 BFGS: 819 17:29:11 -1138.175278 24.772335 BFGS: 820 17:29:12 -1138.501739 25.127941 BFGS: 821 17:29:13 -1138.831772 25.355417 BFGS: 822 17:29:14 -1139.162867 25.481686 BFGS: 823 17:29:14 -1139.497086 25.536993 BFGS: 824 17:29:15 -1139.837116 25.510188 BFGS: 825 17:29:16 -1140.183509 25.428669 BFGS: 826 17:29:17 -1140.536707 25.306373 BFGS: 827 17:29:18 -1140.894181 25.154699 BFGS: 828 17:29:19 -1141.261348 24.980885 BFGS: 829 17:29:19 -1141.634652 24.801235 BFGS: 830 17:29:20 -1142.015622 24.621408 BFGS: 831 17:29:21 -1142.401849 24.450912 BFGS: 832 17:29:22 -1142.793045 24.300144 BFGS: 833 17:29:23 -1143.189069 24.172167 BFGS: 834 17:29:23 -1143.589595 24.067417 BFGS: 835 17:29:24 -1143.992628 23.998598 BFGS: 836 17:29:25 -1144.399153 23.957912 BFGS: 837 17:29:26 -1144.806865 23.948560 BFGS: 838 17:29:27 -1145.217534 23.965776 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29.685572 BFGS: 863 17:29:47 -1156.615782 30.274603 BFGS: 864 17:29:48 -1157.163233 30.786834 BFGS: 865 17:29:49 -1157.697918 31.282861 BFGS: 866 17:29:50 -1158.243750 31.727429 BFGS: 867 17:29:51 -1158.768991 32.105146 BFGS: 868 17:29:52 -1159.306061 32.480782 BFGS: 869 17:29:53 -1159.811343 32.713050 BFGS: 870 17:29:54 -1160.337755 33.050566 BFGS: 871 17:29:55 -1160.817823 33.085382 BFGS: 872 17:29:56 -1161.339579 33.401245 BFGS: 873 17:29:57 -1161.799673 33.265844 BFGS: 874 17:29:58 -1162.304776 33.421512 BFGS: 875 17:29:59 -1162.769759 33.210248 BFGS: 876 17:30:00 -1163.256712 33.128706 BFGS: 877 17:30:00 -1163.730941 32.829654 BFGS: 878 17:30:01 -1164.212382 32.523727 BFGS: 879 17:30:02 -1164.698450 32.092612 BFGS: 880 17:30:03 -1165.178958 31.598127 BFGS: 881 17:30:04 -1165.673834 31.015151 BFGS: 882 17:30:05 -1166.154339 30.359042 BFGS: 883 17:30:06 -1166.659519 29.599569 BFGS: 884 17:30:06 -1167.145910 28.807619 BFGS: 885 17:30:07 -1167.659958 27.877959 BFGS: 886 17:30:08 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17:30:29 -1179.662272 14.079181 BFGS: 911 17:30:29 -1179.936189 14.167548 BFGS: 912 17:30:30 -1180.349608 14.213636 BFGS: 913 17:30:31 -1180.604089 14.035190 BFGS: 914 17:30:32 -1180.868170 13.632709 BFGS: 915 17:30:35 -1181.105379 13.127255 BFGS: 916 17:30:36 -1181.387693 12.738137 BFGS: 917 17:30:38 -1181.701141 12.707667 BFGS: 918 17:30:39 -1182.118011 12.348591 BFGS: 919 17:30:42 -1182.464888 11.772138 BFGS: 920 17:30:44 -1182.764584 10.961218 BFGS: 921 17:30:44 -1182.995112 11.203467 BFGS: 922 17:30:46 -1183.185875 11.421609 BFGS: 923 17:30:47 -1183.360738 11.371499 BFGS: 924 17:30:48 -1183.522747 10.859433 BFGS: 925 17:30:49 -1183.681403 10.642801 BFGS: 926 17:30:51 -1183.860140 11.153892 BFGS: 927 17:30:52 -1184.043651 10.962421 BFGS: 928 17:30:53 -1184.313608 11.997366 BFGS: 929 17:30:54 -1184.576993 13.787624 BFGS: 930 17:30:55 -1184.852748 14.363465 BFGS: 931 17:30:56 -1185.130873 14.480064 BFGS: 932 17:30:58 -1185.437895 13.506068 BFGS: 933 17:30:59 -1185.759479 12.589984 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-1197.730995 1.810663 BFGS: 1007 17:32:10 -1197.735220 1.825834 BFGS: 1008 17:32:11 -1197.742402 1.810519 BFGS: 1009 17:32:11 -1197.754159 1.783968 BFGS: 1010 17:32:12 -1197.764420 1.794067 BFGS: 1011 17:32:13 -1197.770905 1.693646 BFGS: 1012 17:32:14 -1197.773983 1.593476 BFGS: 1013 17:32:15 -1197.776879 1.543208 BFGS: 1014 17:32:16 -1197.779905 1.555506 BFGS: 1015 17:32:16 -1197.784632 1.666949 BFGS: 1016 17:32:17 -1197.789225 1.781258 BFGS: 1017 17:32:18 -1197.795557 1.915595 BFGS: 1018 17:32:19 -1197.801050 1.964959 BFGS: 1019 17:32:20 -1197.807360 1.982893 BFGS: 1020 17:32:21 -1197.813631 1.949330 BFGS: 1021 17:32:22 -1197.822934 1.844486 BFGS: 1022 17:32:23 -1197.834251 1.768087 BFGS: 1023 17:32:23 -1197.845006 1.532168 BFGS: 1024 17:32:24 -1197.849887 1.357506 BFGS: 1025 17:32:25 -1197.851308 1.373888 BFGS: 1026 17:32:26 -1197.851946 1.383756 BFGS: 1027 17:32:28 -1197.852535 1.392588 BFGS: 1028 17:32:29 -1197.852957 1.392853 BFGS: 1029 17:32:29 -1197.854525 1.415805 BFGS: 1030 17:32:31 -1197.855129 1.407439 BFGS: 1031 17:32:32 -1197.856465 1.365140 BFGS: 1032 17:32:33 -1197.857861 1.332022 BFGS: 1033 17:32:34 -1197.861306 1.313981 BFGS: 1034 17:32:36 -1197.866578 1.305162 BFGS: 1035 17:32:37 -1197.874683 1.313865 BFGS: 1036 17:32:38 -1197.881673 1.358193 BFGS: 1037 17:32:40 -1197.886478 1.408091 BFGS: 1038 17:32:41 -1197.889368 1.419485 BFGS: 1039 17:32:42 -1197.891400 1.409550 BFGS: 1040 17:32:43 -1197.892666 1.414151 BFGS: 1041 17:32:44 -1197.893444 1.468516 BFGS: 1042 17:32:45 -1197.894177 1.517886 BFGS: 1043 17:32:46 -1197.895312 1.571821 BFGS: 1044 17:32:47 -1197.897575 1.636464 BFGS: 1045 17:32:48 -1197.902487 1.701078 BFGS: 1046 17:32:49 -1197.911909 1.715671 BFGS: 1047 17:32:50 -1197.926584 1.818540 BFGS: 1048 17:32:51 -1197.940810 1.815212 BFGS: 1049 17:32:52 -1197.948105 1.750464 BFGS: 1050 17:32:53 -1197.950016 1.697127 BFGS: 1051 17:32:54 -1197.950761 1.683868 BFGS: 1052 17:32:56 -1197.951288 1.691225 BFGS: 1053 17:32:57 -1197.951646 1.720347 BFGS: 1054 17:32:58 -1197.952334 1.779079 BFGS: 1055 17:32:59 -1197.953473 1.854883 BFGS: 1056 17:33:01 -1197.956533 1.969264 BFGS: 1057 17:33:03 -1197.964219 2.141653 BFGS: 1058 17:33:04 -1197.979912 2.302307 BFGS: 1059 17:33:04 -1198.004948 2.300007 BFGS: 1060 17:33:05 -1198.028002 1.979439 BFGS: 1061 17:33:06 -1198.037442 1.587048 BFGS: 1062 17:33:07 -1198.038532 1.479917 BFGS: 1063 17:33:08 -1198.038791 1.457389 BFGS: 1064 17:33:09 -1198.039272 1.419570 BFGS: 1065 17:33:10 -1198.039914 1.396210 BFGS: 1066 17:33:11 -1198.041829 1.352131 BFGS: 1067 17:33:12 -1198.046075 1.315533 BFGS: 1068 17:33:13 -1198.056527 1.302548 BFGS: 1069 17:33:13 -1198.073522 1.455769 BFGS: 1070 17:33:14 -1198.090925 1.629277 BFGS: 1071 17:33:15 -1198.098196 1.621000 BFGS: 1072 17:33:16 -1198.099417 1.559030 BFGS: 1073 17:33:16 -1198.099582 1.543345 BFGS: 1074 17:33:17 -1198.099659 1.525308 BFGS: 1075 17:33:18 -1198.099702 1.520051 BFGS: 1076 17:33:19 -1198.099832 1.508679 BFGS: 1077 17:33:19 -1198.100078 1.496988 BFGS: 1078 17:33:20 -1198.100890 1.473331 BFGS: 1079 17:33:20 -1198.102712 1.443971 BFGS: 1080 17:33:21 -1198.107566 1.391636 BFGS: 1081 17:33:22 -1198.117718 1.331775 BFGS: 1082 17:33:23 -1198.134831 1.189424 BFGS: 1083 17:33:24 -1198.151221 1.410566 BFGS: 1084 17:33:24 -1198.158025 1.481400 BFGS: 1085 17:33:25 -1198.159182 1.417093 BFGS: 1086 17:33:25 -1198.159442 1.377660 BFGS: 1087 17:33:26 -1198.159601 1.325537 BFGS: 1088 17:33:27 -1198.159635 1.313440 BFGS: 1089 17:33:27 -1198.159870 1.250770 BFGS: 1090 17:33:28 -1198.160266 1.191958 BFGS: 1091 17:33:29 -1198.161375 1.260491 BFGS: 1092 17:33:29 -1198.164345 1.362405 BFGS: 1093 17:33:30 -1198.171285 1.469595 BFGS: 1094 17:33:31 -1198.185604 1.501856 BFGS: 1095 17:33:32 -1198.212377 1.305929 BFGS: 1096 17:33:33 -1198.237456 0.752660 BFGS: 1097 17:33:33 -1198.247546 0.343217 BFGS: 1098 17:33:34 -1198.248944 0.337336 BFGS: 1099 17:33:34 -1198.249039 0.327228 BFGS: 1100 17:33:35 -1198.249064 0.327077 BFGS: 1101 17:33:35 -1198.249073 0.324640 BFGS: 1102 17:33:36 -1198.249077 0.325320 BFGS: 1103 17:33:36 -1198.249078 0.327657 BFGS: 1104 17:33:37 -1198.249078 0.328214 BFGS: 1105 17:33:38 -1198.249080 0.330171 BFGS: 1106 17:33:39 -1198.249099 0.339078 BFGS: 1107 17:33:39 -1198.249135 0.347429 BFGS: 1108 17:33:40 -1198.249231 0.355405 BFGS: 1109 17:33:41 -1198.249451 0.352573 BFGS: 1110 17:33:43 -1198.249914 0.317469 BFGS: 1111 17:33:44 -1198.250534 0.219589 BFGS: 1112 17:33:45 -1198.251077 0.101806 BFGS: 1113 17:33:47 -1198.251237 0.094663 BFGS: 1114 17:33:48 -1198.251252 0.086226 BFGS: 1115 17:33:49 -1198.251253 0.084579 BFGS: 1116 17:33:50 -1198.251253 0.084085 BFGS: 1117 17:33:50 -1198.251254 0.082877 BFGS: 1118 17:33:51 -1198.251254 0.081737 BFGS: 1119 17:33:52 -1198.251257 0.079194 BFGS: 1120 17:33:53 -1198.251261 0.075185 BFGS: 1121 17:33:54 -1198.251273 0.068299 BFGS: 1122 17:33:55 -1198.251296 0.068409 BFGS: 1123 17:33:55 -1198.251329 0.060895 BFGS: 1124 17:33:56 -1198.251352 0.061603 BFGS: 1125 17:33:57 -1198.251358 0.067741 BFGS: 1126 17:33:58 -1198.251359 0.066996 BFGS: 1127 17:33:59 -1198.251359 0.066384 BFGS: 1128 17:34:00 -1198.251359 0.065668 BFGS: 1129 17:34:00 -1198.251359 0.065654 BFGS: 1130 17:34:01 -1198.251359 0.065596 BFGS: 1131 17:34:02 -1198.251359 0.065581 BFGS: 1132 17:34:03 -1198.251359 0.065558 BFGS: 1133 17:34:04 -1198.251360 0.065504 BFGS: 1134 17:34:05 -1198.251360 0.065350 BFGS: 1135 17:34:05 -1198.251362 0.064926 BFGS: 1136 17:34:06 -1198.251365 0.063822 BFGS: 1137 17:34:07 -1198.251375 0.065938 BFGS: 1138 17:34:08 -1198.251397 0.066919 BFGS: 1139 17:34:09 -1198.251441 0.062641 BFGS: 1140 17:34:10 -1198.251502 0.053640 BFGS: 1141 17:34:10 -1198.251546 0.052611 BFGS: 1142 17:34:11 -1198.251559 0.047609 BFGS: 1143 17:34:12 -1198.251560 0.042983 BFGS: 1144 17:34:13 -1198.251561 0.041978 BFGS: 1145 17:34:14 -1198.251561 0.040886 BFGS: 1146 17:34:15 -1198.251561 0.040571 BFGS: 1147 17:34:16 -1198.251562 0.039253 BFGS: 1148 17:34:17 -1198.251563 0.037569 BFGS: 1149 17:34:18 -1198.251567 0.034360 BFGS: 1150 17:34:18 -1198.251577 0.033241 BFGS: 1151 17:34:19 -1198.251599 0.033455 BFGS: 1152 17:34:20 -1198.251638 0.031245 BFGS: 1153 17:34:21 -1198.251680 0.023283 BFGS: 1154 17:34:22 -1198.251701 0.011118 BFGS: 1155 17:34:23 -1198.251705 0.002338 BFGS: 1156 17:34:24 -1198.251705 0.000163 BFGS: 1157 17:34:24 -1198.251705 0.000018 BFGS: 1158 17:34:25 -1198.251705 0.000006 BFGS: 1159 17:34:26 -1198.251705 0.000003 BFGS: 1160 17:34:27 -1198.251705 0.000001 BFGS: 1161 17:34:28 -1198.251705 0.000001 BFGS: 1162 17:34:28 -1198.251705 0.000000 BFGS: 1163 17:34:29 -1198.251705 0.000000 BFGS: 1164 17:34:30 -1198.251705 0.000000 BFGS: 1165 17:34:31 -1198.251705 0.000000 BFGS: 1166 17:34:32 -1198.251705 0.000000 Minimization converged after 1166 steps. Maximum force component: 1.6593294239510004e-08 eV/Angstrom Maximum stress component: 7.851848090182849e-10 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 = [[0.04653224 0.62876567 0.76962112] [0.95346776 0.12876567 0.23037888] [0.97277213 0.79438929 0.93514285] [0.02722787 0.29438929 0.06485715] [0.97300713 0.47531846 0.93262064] [0.02699287 0.97531846 0.06737936] [0.04666662 0.8685225 0.4154515 ] [0.95333338 0.3685225 0.5845485 ] [0.91062943 0.75847572 0.5012323 ] [0.08937057 0.25847572 0.4987677 ] [0.4907053 0.63787721 0.38093697] [0.5092947 0.13787721 0.61906303] [0.6463519 0.56013061 0.37394059] [0.3536481 0.06013061 0.62605941] [0.42130066 0.64161381 0.95282862] [0.57869934 0.14161381 0.04717138] [0.36089197 0.77285294 0.14244499] [0.63910803 0.27285294 0.85755501] [0.87594422 0.15540111 0.72175843] [0.12405578 0.65540111 0.27824157] [0.03222514 0.54028724 0.43944513] [0.96777486 0.04028724 0.56055487] [0.02435149 0.73767437 0.59818969] [0.97564851 0.23767437 0.40181031] [0.10596249 0.13160133 0.76391141] [0.89403751 0.63160133 0.23608859] [0.25210004 0.64091207 0.50542156] [0.74789996 0.14091207 0.49457844] [0.59622461 0.63932726 0.09640459] [0.40377539 0.13932726 0.90359541] [0.47311562 0.1383116 0.34048314] [0.52688438 0.6383116 0.65951686] [0.19034013 0.15203869 0.23174904] [0.80965987 0.65203869 0.76825096] [0.19235158 0.63900987 0.97198638] [0.80764842 0.13900987 0.02801362]] cellpar = Cell([[3.873874937300872, 4.5700365748084646e-17, -0.9355755612208451], [-3.9771424932856424e-17, 1.8391191817601222, -2.0873820986406914e-17], [1.2885207902480547, -8.627878015688019e-17, 2.9021366575579655]]) forces = [[ 5.66741565e-09 -2.36464606e-09 4.45864744e-09] [-5.66741565e-09 -2.36464606e-09 -4.45864744e-09] [-5.80671458e-09 -2.95183661e-09 -3.19346477e-09] [ 5.80671458e-09 -2.95183661e-09 3.19346477e-09] [-1.47961567e-09 1.02383998e-10 -1.43520879e-09] [ 1.47961567e-09 1.02383998e-10 1.43520879e-09] [-3.06851570e-09 -4.62314824e-09 -3.71244132e-09] [ 3.06851570e-09 -4.62314824e-09 3.71244132e-09] [ 8.10235512e-09 2.39630514e-09 4.26609734e-09] [-8.10235512e-09 2.39630514e-09 -4.26609734e-09] [-1.95536786e-10 -4.43592264e-11 1.88865040e-09] [ 1.95536786e-10 -4.43592264e-11 -1.88865040e-09] [ 3.59710951e-09 -1.94933703e-09 5.38964672e-09] [-3.59710951e-09 -1.94933703e-09 -5.38964672e-09] [ 5.84220248e-09 1.42760338e-09 4.47859967e-09] [-5.84220248e-09 1.42760338e-09 -4.47859967e-09] [ 5.56170229e-09 1.30232159e-09 2.85715419e-09] [-5.56170229e-09 1.30232159e-09 -2.85715419e-09] [ 4.12892468e-09 1.39590809e-09 -7.32661537e-10] [-4.12892468e-09 1.39590809e-09 7.32661537e-10] [-1.53557717e-09 4.65302368e-09 -9.53057437e-09] [ 1.53557717e-09 4.65302368e-09 9.53057437e-09] [-9.49628218e-09 -3.93044192e-10 2.24084261e-09] [ 9.49628218e-09 -3.93044192e-10 -2.24084261e-09] [-2.39503642e-10 3.04820972e-09 7.82855712e-09] [ 2.39503642e-10 3.04820972e-09 -7.82855712e-09] [ 6.19227007e-09 2.32141847e-10 -3.77356194e-10] [-6.19227007e-09 2.32141847e-10 3.77356194e-10] [-6.06120220e-09 -3.97762246e-10 -7.53771975e-09] [ 6.06120220e-09 -3.97762246e-10 7.53771975e-09] [ 3.42096203e-09 -4.65557799e-09 4.12600995e-09] [-3.42096203e-09 -4.65557799e-09 -4.12600995e-09] [ 3.20018554e-09 -2.78460959e-09 -2.66760821e-09] [-3.20018554e-09 -2.78460959e-09 2.66760821e-09] [-1.65932942e-08 5.60635651e-09 -7.45410282e-09] [ 1.65932942e-08 5.60635651e-09 7.45410282e-09]] stress = [ 6.89025536e-10 1.34448959e-10 -7.85184809e-10 -1.22640737e-25 -3.21067688e-10 -3.16169573e-26] energy per atom = -33.28476958040667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0