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: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 19:03:48 -138.878016 2.0185 BFGS: 1 19:03:48 -139.431294 0.9312 BFGS: 2 19:03:48 -139.613146 0.4349 BFGS: 3 19:03:49 -139.659054 0.2900 BFGS: 4 19:03:50 -139.693253 0.2116 BFGS: 5 19:03:50 -139.702542 0.1642 BFGS: 6 19:03:51 -139.715045 0.1706 BFGS: 7 19:03:51 -139.733420 0.2485 BFGS: 8 19:03:51 -139.774928 0.2924 BFGS: 9 19:03:52 -139.811912 0.3192 BFGS: 10 19:03:52 -139.842134 0.3064 BFGS: 11 19:03:53 -139.868845 0.2324 BFGS: 12 19:03:54 -139.896654 0.2489 BFGS: 13 19:03:54 -139.925137 0.2429 BFGS: 14 19:03:55 -139.943806 0.2485 BFGS: 15 19:03:56 -139.968156 0.2456 BFGS: 16 19:03:56 -139.988204 0.2632 BFGS: 17 19:03:57 -140.009637 0.2792 BFGS: 18 19:03:58 -140.033373 0.3205 BFGS: 19 19:03:59 -140.064691 0.3187 BFGS: 20 19:03:59 -140.095648 0.3009 BFGS: 21 19:04:00 -140.124007 0.3399 BFGS: 22 19:04:01 -140.163514 0.3742 BFGS: 23 19:04:02 -140.197027 0.3995 BFGS: 24 19:04:02 -140.229666 0.4171 BFGS: 25 19:04:03 -140.259651 0.4308 BFGS: 26 19:04:04 -140.288580 0.4361 BFGS: 27 19:04:04 -140.317813 0.4376 BFGS: 28 19:04:05 -140.350996 0.4319 BFGS: 29 19:04:06 -140.393074 0.4303 BFGS: 30 19:04:07 -140.442270 0.4234 BFGS: 31 19:04:08 -140.475179 0.4199 BFGS: 32 19:04:09 -140.514425 0.4116 BFGS: 33 19:04:09 -140.546247 0.4049 BFGS: 34 19:04:10 -140.598036 0.4010 BFGS: 35 19:04:11 -140.632475 0.3883 BFGS: 36 19:04:11 -140.668188 0.3780 BFGS: 37 19:04:12 -140.700929 0.3672 BFGS: 38 19:04:12 -140.732896 0.3571 BFGS: 39 19:04:13 -140.762309 0.3444 BFGS: 40 19:04:13 -140.796087 0.3419 BFGS: 41 19:04:14 -140.824774 0.3413 BFGS: 42 19:04:14 -140.854981 0.3375 BFGS: 43 19:04:15 -140.887367 0.3341 BFGS: 44 19:04:15 -140.920343 0.3324 BFGS: 45 19:04:16 -140.954483 0.3260 BFGS: 46 19:04:17 -140.982750 0.3194 BFGS: 47 19:04:17 -141.016323 0.3113 BFGS: 48 19:04:18 -141.045598 0.3064 BFGS: 49 19:04:18 -141.073086 0.2974 BFGS: 50 19:04:19 -141.100686 0.2895 BFGS: 51 19:04:20 -141.136604 0.2829 BFGS: 52 19:04:20 -141.171578 0.2827 BFGS: 53 19:04:21 -141.197789 0.2802 BFGS: 54 19:04:22 -141.225631 0.2789 BFGS: 55 19:04:22 -141.258419 0.2758 BFGS: 56 19:04:23 -141.286927 0.2746 BFGS: 57 19:04:24 -141.311829 0.2763 BFGS: 58 19:04:25 -141.342856 0.2753 BFGS: 59 19:04:25 -141.380018 0.2825 BFGS: 60 19:04:26 -141.408523 0.2816 BFGS: 61 19:04:26 -141.440096 0.2852 BFGS: 62 19:04:27 -141.473721 0.2858 BFGS: 63 19:04:28 -141.500517 0.2872 BFGS: 64 19:04:28 -141.525031 0.2874 BFGS: 65 19:04:29 -141.556152 0.2861 BFGS: 66 19:04:30 -141.585323 0.2876 BFGS: 67 19:04:31 -141.606561 0.2902 BFGS: 68 19:04:31 -141.633824 0.2921 BFGS: 69 19:04:32 -141.660443 0.2932 BFGS: 70 19:04:33 -141.682384 0.2942 BFGS: 71 19:04:34 -141.711619 0.2944 BFGS: 72 19:04:34 -141.741053 0.2961 BFGS: 73 19:04:35 -141.766310 0.2945 BFGS: 74 19:04:36 -141.789685 0.2931 BFGS: 75 19:04:37 -141.813877 0.2919 BFGS: 76 19:04:37 -141.844404 0.2892 BFGS: 77 19:04:38 -141.870743 0.2843 BFGS: 78 19:04:39 -141.893531 0.2823 BFGS: 79 19:04:39 -141.921344 0.2756 BFGS: 80 19:04:40 -141.940990 0.2706 BFGS: 81 19:04:41 -141.961701 0.2628 BFGS: 82 19:04:41 -141.984600 0.2545 BFGS: 83 19:04:42 -142.005637 0.2451 BFGS: 84 19:04:43 -142.028297 0.2342 BFGS: 85 19:04:43 -142.050980 0.2215 BFGS: 86 19:04:44 -142.074564 0.2124 BFGS: 87 19:04:45 -142.098510 0.2016 BFGS: 88 19:04:45 -142.117279 0.1996 BFGS: 89 19:04:46 -142.130695 0.1955 BFGS: 90 19:04:46 -142.146029 0.1881 BFGS: 91 19:04:47 -142.166001 0.1828 BFGS: 92 19:04:47 -142.177484 0.1810 BFGS: 93 19:04:48 -142.189788 0.1709 BFGS: 94 19:04:48 -142.201586 0.1663 BFGS: 95 19:04:49 -142.212656 0.1551 BFGS: 96 19:04:49 -142.230370 0.1513 BFGS: 97 19:04:50 -142.248968 0.1457 BFGS: 98 19:04:51 -142.264078 0.1619 BFGS: 99 19:04:51 -142.275646 0.1739 BFGS: 100 19:04:52 -142.287346 0.1883 BFGS: 101 19:04:53 -142.299598 0.1990 BFGS: 102 19:04:54 -142.313917 0.2090 BFGS: 103 19:04:54 -142.329580 0.2141 BFGS: 104 19:04:55 -142.353681 0.2177 BFGS: 105 19:04:55 -142.375702 0.2139 BFGS: 106 19:04:56 -142.395037 0.2099 BFGS: 107 19:04:56 -142.421820 0.1978 BFGS: 108 19:04:57 -142.390373 0.3378 BFGS: 109 19:04:58 -142.433344 0.3012 BFGS: 110 19:04:59 -142.449687 0.2298 BFGS: 111 19:04:59 -142.464373 0.1772 BFGS: 112 19:05:00 -142.494547 0.2860 BFGS: 113 19:05:01 -142.516879 0.4142 BFGS: 114 19:05:01 -142.553448 0.4677 BFGS: 115 19:05:02 -142.580581 0.3621 BFGS: 116 19:05:03 -142.594381 0.1923 BFGS: 117 19:05:03 -142.603306 0.2377 BFGS: 118 19:05:04 -142.599738 0.2543 BFGS: 119 19:05:04 -142.609118 0.2377 BFGS: 120 19:05:05 -142.614709 0.1960 BFGS: 121 19:05:05 -142.619598 0.1402 BFGS: 122 19:05:06 -142.625444 0.1234 BFGS: 123 19:05:07 -142.631831 0.1142 BFGS: 124 19:05:08 -142.639722 0.1224 BFGS: 125 19:05:09 -142.649612 0.1477 BFGS: 126 19:05:10 -142.664345 0.1614 BFGS: 127 19:05:11 -142.683287 0.1640 BFGS: 128 19:05:11 -142.693933 0.1647 BFGS: 129 19:05:11 -142.700327 0.1602 BFGS: 130 19:05:12 -142.706435 0.1441 BFGS: 131 19:05:12 -142.712377 0.1281 BFGS: 132 19:05:13 -142.717672 0.1187 BFGS: 133 19:05:13 -142.726062 0.1114 BFGS: 134 19:05:14 -142.729825 0.0850 BFGS: 135 19:05:15 -142.735218 0.0908 BFGS: 136 19:05:16 -142.742062 0.1012 BFGS: 137 19:05:17 -142.745673 0.1139 BFGS: 138 19:05:18 -142.750410 0.1095 BFGS: 139 19:05:18 -142.754930 0.0924 BFGS: 140 19:05:19 -142.755819 0.1014 BFGS: 141 19:05:20 -142.761882 0.1081 BFGS: 142 19:05:20 -142.764995 0.1370 BFGS: 143 19:05:21 -142.760591 0.1237 BFGS: 144 19:05:22 -142.758363 0.0843 BFGS: 145 19:05:22 -142.759873 0.0807 BFGS: 146 19:05:23 -142.758873 0.0842 BFGS: 147 19:05:24 -142.761427 0.1035 BFGS: 148 19:05:25 -142.770176 0.1336 BFGS: 149 19:05:25 -142.775958 0.1424 BFGS: 150 19:05:26 -142.781667 0.1464 BFGS: 151 19:05:27 -142.784580 0.1443 BFGS: 152 19:05:27 -142.789451 0.1394 BFGS: 153 19:05:28 -142.794032 0.1321 BFGS: 154 19:05:28 -142.796707 0.1412 BFGS: 155 19:05:29 -142.800785 0.1460 BFGS: 156 19:05:30 -142.810129 0.1501 BFGS: 157 19:05:30 -142.817628 0.1490 BFGS: 158 19:05:31 -142.822092 0.1449 BFGS: 159 19:05:31 -142.830427 0.1388 BFGS: 160 19:05:32 -142.839821 0.1336 BFGS: 161 19:05:32 -142.847201 0.1282 BFGS: 162 19:05:33 -142.850403 0.1176 BFGS: 163 19:05:34 -142.852166 0.1150 BFGS: 164 19:05:35 -142.851302 0.1116 BFGS: 165 19:05:36 -142.853670 0.1099 BFGS: 166 19:05:36 -142.858426 0.1102 BFGS: 167 19:05:37 -142.864942 0.1159 BFGS: 168 19:05:38 -142.870929 0.1171 BFGS: 169 19:05:39 -142.876148 0.1225 BFGS: 170 19:05:39 -142.880218 0.1207 BFGS: 171 19:05:40 -142.895022 0.1240 BFGS: 172 19:05:40 -142.908816 0.1141 BFGS: 173 19:05:41 -142.914778 0.1135 BFGS: 174 19:05:42 -142.915876 0.1095 BFGS: 175 19:05:42 -142.920650 0.1100 BFGS: 176 19:05:43 -142.922463 0.1114 BFGS: 177 19:05:44 -142.925152 0.1203 BFGS: 178 19:05:45 -142.918858 0.1311 BFGS: 179 19:05:46 -142.917555 0.1413 BFGS: 180 19:05:46 -142.924907 0.1512 BFGS: 181 19:05:47 -142.936255 0.1591 BFGS: 182 19:05:47 -142.940389 0.1664 BFGS: 183 19:05:48 -142.944031 0.1746 BFGS: 184 19:05:49 -142.949361 0.1772 BFGS: 185 19:05:49 -142.952525 0.1804 BFGS: 186 19:05:50 -142.958342 0.1825 BFGS: 187 19:05:51 -142.964869 0.1840 BFGS: 188 19:05:52 -142.972209 0.1841 BFGS: 189 19:05:52 -142.978637 0.1864 BFGS: 190 19:05:53 -142.992359 0.1853 BFGS: 191 19:05:54 -143.002148 0.1884 BFGS: 192 19:05:54 -143.008604 0.1879 BFGS: 193 19:05:55 -143.015587 0.1894 BFGS: 194 19:05:56 -143.022095 0.1880 BFGS: 195 19:05:56 -143.028334 0.1907 BFGS: 196 19:05:57 -143.033705 0.1894 BFGS: 197 19:05:58 -143.050471 0.1881 BFGS: 198 19:05:59 -143.066498 0.1864 BFGS: 199 19:05:59 -143.071532 0.1880 BFGS: 200 19:06:00 -143.079102 0.1890 BFGS: 201 19:06:00 -143.086264 0.1897 BFGS: 202 19:06:01 -143.093605 0.1877 BFGS: 203 19:06:01 -143.098442 0.1884 BFGS: 204 19:06:02 -143.103078 0.1878 BFGS: 205 19:06:03 -143.107994 0.1876 BFGS: 206 19:06:03 -143.114953 0.1864 BFGS: 207 19:06:04 -143.123795 0.1838 BFGS: 208 19:06:04 -143.129691 0.1818 BFGS: 209 19:06:05 -143.138502 0.1765 BFGS: 210 19:06:06 -143.142360 0.1743 BFGS: 211 19:06:07 -143.142529 0.1698 BFGS: 212 19:06:07 -143.156427 0.1657 BFGS: 213 19:06:08 -143.162327 0.1617 BFGS: 214 19:06:09 -143.172095 0.1558 BFGS: 215 19:06:10 -143.177766 0.1510 BFGS: 216 19:06:10 -143.183103 0.1445 BFGS: 217 19:06:11 -143.190591 0.1387 BFGS: 218 19:06:12 -143.197914 0.1322 BFGS: 219 19:06:12 -143.205839 0.1266 BFGS: 220 19:06:13 -143.212998 0.1209 BFGS: 221 19:06:14 -143.217642 0.1158 BFGS: 222 19:06:14 -143.222373 0.1098 BFGS: 223 19:06:15 -143.226472 0.1078 BFGS: 224 19:06:15 -143.231315 0.1128 BFGS: 225 19:06:16 -143.238374 0.1183 BFGS: 226 19:06:16 -143.243156 0.1244 BFGS: 227 19:06:17 -143.245264 0.1288 BFGS: 228 19:06:18 -143.249050 0.1339 BFGS: 229 19:06:18 -143.253438 0.1375 BFGS: 230 19:06:19 -143.258109 0.1414 BFGS: 231 19:06:20 -143.264245 0.1444 BFGS: 232 19:06:21 -143.270479 0.1474 BFGS: 233 19:06:21 -143.275180 0.1494 BFGS: 234 19:06:22 -143.278594 0.1508 BFGS: 235 19:06:23 -143.283802 0.1507 BFGS: 236 19:06:24 -143.285380 0.1503 BFGS: 237 19:06:24 -143.289415 0.1486 BFGS: 238 19:06:25 -143.292369 0.1468 BFGS: 239 19:06:26 -143.294802 0.1417 BFGS: 240 19:06:26 -143.298568 0.1445 BFGS: 241 19:06:27 -143.351954 0.2959 BFGS: 242 19:06:28 -143.359346 0.2946 BFGS: 243 19:06:28 -143.368135 0.2941 BFGS: 244 19:06:30 -143.373623 0.2875 BFGS: 245 19:06:30 -143.384767 0.2836 BFGS: 246 19:06:31 -143.390642 0.2762 BFGS: 247 19:06:31 -143.394716 0.2667 BFGS: 248 19:06:32 -143.448487 0.2867 BFGS: 249 19:06:33 -143.452954 0.2994 BFGS: 250 19:06:34 -143.457352 0.3010 BFGS: 251 19:06:34 -143.456917 0.2984 BFGS: 252 19:06:35 -143.465078 0.2897 BFGS: 253 19:06:35 -143.467250 0.2838 BFGS: 254 19:06:37 -143.475215 0.2689 BFGS: 255 19:06:38 -143.484143 0.2552 BFGS: 256 19:06:38 -143.494066 0.2368 BFGS: 257 19:06:39 -143.495774 0.2236 BFGS: 258 19:06:40 -143.503600 0.2192 BFGS: 259 19:06:41 -143.508741 0.2104 BFGS: 260 19:06:42 -143.517450 0.2184 BFGS: 261 19:06:42 -143.528020 0.2287 BFGS: 262 19:06:43 -143.537342 0.2433 BFGS: 263 19:06:43 -143.541370 0.2545 BFGS: 264 19:06:44 -143.545331 0.2650 BFGS: 265 19:06:45 -143.548925 0.2804 BFGS: 266 19:06:45 -143.552625 0.2872 BFGS: 267 19:06:46 -143.556525 0.3027 BFGS: 268 19:06:46 -143.553180 0.3052 BFGS: 269 19:06:47 -143.558198 0.3141 BFGS: 270 19:06:48 -143.563515 0.3168 BFGS: 271 19:06:49 -143.569371 0.3221 BFGS: 272 19:06:50 -143.572204 0.3224 BFGS: 273 19:06:50 -143.578391 0.3212 BFGS: 274 19:06:51 -143.584124 0.3208 BFGS: 275 19:06:51 -143.583515 0.3142 BFGS: 276 19:06:52 -143.587767 0.3121 BFGS: 277 19:06:52 -143.578070 0.3106 BFGS: 278 19:06:53 -143.575647 0.3098 BFGS: 279 19:06:54 -143.579640 0.3043 BFGS: 280 19:06:54 -143.583145 0.3011 BFGS: 281 19:06:55 -143.587404 0.2909 BFGS: 282 19:06:55 -143.591510 0.2831 BFGS: 283 19:06:56 -143.595339 0.2693 BFGS: 284 19:06:56 -143.605714 0.2555 BFGS: 285 19:06:57 -143.613593 0.2410 BFGS: 286 19:06:58 -143.613357 0.2269 BFGS: 287 19:06:59 -143.615832 0.2022 BFGS: 288 19:06:59 -143.618874 0.1850 BFGS: 289 19:07:00 -143.623392 0.1755 BFGS: 290 19:07:01 -143.624341 0.1687 BFGS: 291 19:07:01 -143.626868 0.2000 BFGS: 292 19:07:02 -143.630476 0.1847 BFGS: 293 19:07:03 -143.636830 0.1845 BFGS: 294 19:07:04 -143.640688 0.1519 BFGS: 295 19:07:05 -143.645028 0.1304 BFGS: 296 19:07:06 -143.647855 0.1551 BFGS: 297 19:07:06 -143.650214 0.1889 BFGS: 298 19:07:07 -143.652013 0.2041 BFGS: 299 19:07:08 -143.650362 0.2103 BFGS: 300 19:07:09 -143.654361 0.1818 BFGS: 301 19:07:10 -143.657883 0.1528 BFGS: 302 19:07:10 -143.660584 0.1104 BFGS: 303 19:07:11 -143.662723 0.0837 BFGS: 304 19:07:12 -143.665123 0.0630 BFGS: 305 19:07:12 -143.666808 0.0713 BFGS: 306 19:07:13 -143.668086 0.0675 BFGS: 307 19:07:13 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20:36:54 -143.886356 0.0022 BFGS: 9791 20:36:54 -143.886356 0.0022 BFGS: 9792 20:36:55 -143.886356 0.0022 BFGS: 9793 20:36:55 -143.886356 0.0022 BFGS: 9794 20:36:55 -143.886356 0.0022 BFGS: 9795 20:36:55 -143.886356 0.0022 BFGS: 9796 20:36:56 -143.886356 0.0022 BFGS: 9797 20:36:56 -143.886356 0.0022 BFGS: 9798 20:36:56 -143.886356 0.0022 BFGS: 9799 20:36:56 -143.886356 0.0022 BFGS: 9800 20:36:57 -143.886356 0.0022 BFGS: 9801 20:36:57 -143.886356 0.0022 BFGS: 9802 20:36:57 -143.886356 0.0022 BFGS: 9803 20:36:58 -143.886356 0.0022 BFGS: 9804 20:36:58 -143.886356 0.0022 BFGS: 9805 20:36:58 -143.886356 0.0022 BFGS: 9806 20:36:58 -143.886356 0.0022 BFGS: 9807 20:36:59 -143.886356 0.0022 BFGS: 9808 20:36:59 -143.886356 0.0022 BFGS: 9809 20:37:00 -143.886356 0.0022 BFGS: 9810 20:37:00 -143.886356 0.0022 BFGS: 9811 20:37:00 -143.886356 0.0022 BFGS: 9812 20:37:00 -143.886356 0.0022 BFGS: 9813 20:37:01 -143.886356 0.0022 BFGS: 9814 20:37:01 -143.886356 0.0022 BFGS: 9815 20:37:01 -143.886356 0.0022 BFGS: 9816 20:37:02 -143.886356 0.0022 BFGS: 9817 20:37:02 -143.886356 0.0022 BFGS: 9818 20:37:02 -143.886356 0.0022 BFGS: 9819 20:37:03 -143.886356 0.0022 BFGS: 9820 20:37:03 -143.886356 0.0022 BFGS: 9821 20:37:03 -143.886356 0.0022 BFGS: 9822 20:37:03 -143.886356 0.0022 BFGS: 9823 20:37:04 -143.886356 0.0022 BFGS: 9824 20:37:04 -143.886356 0.0022 BFGS: 9825 20:37:04 -143.886356 0.0022 BFGS: 9826 20:37:05 -143.886356 0.0022 BFGS: 9827 20:37:05 -143.886356 0.0022 BFGS: 9828 20:37:05 -143.886356 0.0022 BFGS: 9829 20:37:06 -143.886356 0.0022 BFGS: 9830 20:37:06 -143.886356 0.0022 BFGS: 9831 20:37:06 -143.886356 0.0022 BFGS: 9832 20:37:07 -143.886356 0.0022 BFGS: 9833 20:37:07 -143.886356 0.0022 BFGS: 9834 20:37:07 -143.886356 0.0022 BFGS: 9835 20:37:08 -143.886356 0.0022 BFGS: 9836 20:37:08 -143.886356 0.0022 BFGS: 9837 20:37:08 -143.886356 0.0022 BFGS: 9838 20:37:09 -143.886356 0.0022 BFGS: 9839 20:37:09 -143.886356 0.0022 BFGS: 9840 20:37:09 -143.886356 0.0022 BFGS: 9841 20:37:10 -143.886356 0.0022 BFGS: 9842 20:37:10 -143.886356 0.0022 BFGS: 9843 20:37:10 -143.886356 0.0022 BFGS: 9844 20:37:11 -143.886356 0.0022 BFGS: 9845 20:37:11 -143.886356 0.0022 BFGS: 9846 20:37:11 -143.886356 0.0022 BFGS: 9847 20:37:12 -143.886356 0.0022 BFGS: 9848 20:37:12 -143.886356 0.0022 BFGS: 9849 20:37:12 -143.886356 0.0022 BFGS: 9850 20:37:13 -143.886356 0.0022 BFGS: 9851 20:37:13 -143.886356 0.0022 BFGS: 9852 20:37:13 -143.886356 0.0022 BFGS: 9853 20:37:14 -143.886356 0.0022 BFGS: 9854 20:37:14 -143.886356 0.0022 BFGS: 9855 20:37:14 -143.886356 0.0022 BFGS: 9856 20:37:15 -143.886356 0.0022 BFGS: 9857 20:37:15 -143.886356 0.0022 BFGS: 9858 20:37:15 -143.886356 0.0022 BFGS: 9859 20:37:16 -143.886356 0.0022 BFGS: 9860 20:37:16 -143.886356 0.0022 BFGS: 9861 20:37:16 -143.886356 0.0022 BFGS: 9862 20:37:17 -143.886356 0.0022 BFGS: 9863 20:37:17 -143.886356 0.0022 BFGS: 9864 20:37:17 -143.886356 0.0022 BFGS: 9865 20:37:18 -143.886356 0.0022 BFGS: 9866 20:37:18 -143.886356 0.0022 BFGS: 9867 20:37:18 -143.886356 0.0022 BFGS: 9868 20:37:19 -143.886356 0.0022 BFGS: 9869 20:37:19 -143.886356 0.0022 BFGS: 9870 20:37:19 -143.886356 0.0022 BFGS: 9871 20:37:19 -143.886356 0.0022 BFGS: 9872 20:37:20 -143.886356 0.0022 BFGS: 9873 20:37:20 -143.886356 0.0022 BFGS: 9874 20:37:20 -143.886356 0.0022 BFGS: 9875 20:37:20 -143.886356 0.0022 BFGS: 9876 20:37:21 -143.886356 0.0022 BFGS: 9877 20:37:21 -143.886356 0.0022 BFGS: 9878 20:37:21 -143.886356 0.0022 BFGS: 9879 20:37:22 -143.886356 0.0022 BFGS: 9880 20:37:22 -143.886356 0.0022 BFGS: 9881 20:37:22 -143.886356 0.0022 BFGS: 9882 20:37:23 -143.886356 0.0022 BFGS: 9883 20:37:23 -143.886356 0.0022 BFGS: 9884 20:37:23 -143.886356 0.0022 BFGS: 9885 20:37:23 -143.886356 0.0022 BFGS: 9886 20:37:24 -143.886356 0.0022 BFGS: 9887 20:37:24 -143.886356 0.0022 BFGS: 9888 20:37:24 -143.886356 0.0022 BFGS: 9889 20:37:25 -143.886356 0.0022 BFGS: 9890 20:37:25 -143.886356 0.0022 BFGS: 9891 20:37:25 -143.886356 0.0022 BFGS: 9892 20:37:25 -143.886356 0.0022 BFGS: 9893 20:37:26 -143.886356 0.0022 BFGS: 9894 20:37:26 -143.886356 0.0022 BFGS: 9895 20:37:26 -143.886356 0.0022 BFGS: 9896 20:37:27 -143.886356 0.0022 BFGS: 9897 20:37:27 -143.886356 0.0022 BFGS: 9898 20:37:27 -143.886356 0.0022 BFGS: 9899 20:37:28 -143.886356 0.0022 BFGS: 9900 20:37:28 -143.886356 0.0022 BFGS: 9901 20:37:28 -143.886356 0.0022 BFGS: 9902 20:37:28 -143.886356 0.0022 BFGS: 9903 20:37:29 -143.886356 0.0022 BFGS: 9904 20:37:29 -143.886356 0.0022 BFGS: 9905 20:37:29 -143.886356 0.0022 BFGS: 9906 20:37:30 -143.886356 0.0022 BFGS: 9907 20:37:30 -143.886356 0.0022 BFGS: 9908 20:37:30 -143.886356 0.0022 BFGS: 9909 20:37:30 -143.886356 0.0022 BFGS: 9910 20:37:31 -143.886356 0.0022 BFGS: 9911 20:37:31 -143.886356 0.0022 BFGS: 9912 20:37:31 -143.886356 0.0022 BFGS: 9913 20:37:31 -143.886356 0.0022 BFGS: 9914 20:37:32 -143.886356 0.0022 BFGS: 9915 20:37:32 -143.886356 0.0022 BFGS: 9916 20:37:32 -143.886356 0.0022 BFGS: 9917 20:37:32 -143.886356 0.0022 BFGS: 9918 20:37:33 -143.886356 0.0022 BFGS: 9919 20:37:33 -143.886356 0.0022 BFGS: 9920 20:37:33 -143.886356 0.0022 BFGS: 9921 20:37:34 -143.886356 0.0022 BFGS: 9922 20:37:34 -143.886356 0.0022 BFGS: 9923 20:37:34 -143.886356 0.0022 BFGS: 9924 20:37:35 -143.886356 0.0022 BFGS: 9925 20:37:35 -143.886356 0.0022 BFGS: 9926 20:37:35 -143.886356 0.0022 BFGS: 9927 20:37:36 -143.886356 0.0022 BFGS: 9928 20:37:36 -143.886356 0.0022 BFGS: 9929 20:37:36 -143.886356 0.0022 BFGS: 9930 20:37:37 -143.886356 0.0022 BFGS: 9931 20:37:37 -143.886356 0.0022 BFGS: 9932 20:37:37 -143.886356 0.0022 BFGS: 9933 20:37:38 -143.886356 0.0022 BFGS: 9934 20:37:38 -143.886356 0.0022 BFGS: 9935 20:37:38 -143.886356 0.0022 BFGS: 9936 20:37:39 -143.886356 0.0022 BFGS: 9937 20:37:39 -143.886356 0.0022 BFGS: 9938 20:37:39 -143.886356 0.0022 BFGS: 9939 20:37:39 -143.886356 0.0022 BFGS: 9940 20:37:39 -143.886356 0.0022 BFGS: 9941 20:37:40 -143.886356 0.0022 BFGS: 9942 20:37:40 -143.886356 0.0022 BFGS: 9943 20:37:40 -143.886356 0.0022 BFGS: 9944 20:37:41 -143.886356 0.0022 BFGS: 9945 20:37:41 -143.886356 0.0022 BFGS: 9946 20:37:41 -143.886356 0.0022 BFGS: 9947 20:37:42 -143.886356 0.0022 BFGS: 9948 20:37:42 -143.886356 0.0022 BFGS: 9949 20:37:42 -143.886356 0.0022 BFGS: 9950 20:37:43 -143.886356 0.0022 BFGS: 9951 20:37:43 -143.886356 0.0022 BFGS: 9952 20:37:43 -143.886356 0.0022 BFGS: 9953 20:37:44 -143.886356 0.0022 BFGS: 9954 20:37:44 -143.886356 0.0022 BFGS: 9955 20:37:44 -143.886356 0.0022 BFGS: 9956 20:37:45 -143.886356 0.0022 BFGS: 9957 20:37:45 -143.886356 0.0022 BFGS: 9958 20:37:45 -143.886356 0.0022 BFGS: 9959 20:37:46 -143.886356 0.0022 BFGS: 9960 20:37:46 -143.886356 0.0022 BFGS: 9961 20:37:46 -143.886356 0.0022 BFGS: 9962 20:37:47 -143.886356 0.0022 BFGS: 9963 20:37:47 -143.886356 0.0022 BFGS: 9964 20:37:47 -143.886356 0.0022 BFGS: 9965 20:37:48 -143.886356 0.0022 BFGS: 9966 20:37:48 -143.886356 0.0022 BFGS: 9967 20:37:48 -143.886356 0.0022 BFGS: 9968 20:37:49 -143.886356 0.0022 BFGS: 9969 20:37:49 -143.886356 0.0022 BFGS: 9970 20:37:49 -143.886356 0.0022 BFGS: 9971 20:37:49 -143.886356 0.0022 BFGS: 9972 20:37:50 -143.886356 0.0022 BFGS: 9973 20:37:50 -143.886356 0.0022 BFGS: 9974 20:37:50 -143.886356 0.0022 BFGS: 9975 20:37:51 -143.886356 0.0022 BFGS: 9976 20:37:51 -143.886356 0.0022 BFGS: 9977 20:37:51 -143.886356 0.0022 BFGS: 9978 20:37:52 -143.886356 0.0022 BFGS: 9979 20:37:52 -143.886356 0.0022 BFGS: 9980 20:37:52 -143.886356 0.0022 BFGS: 9981 20:37:53 -143.886356 0.0022 BFGS: 9982 20:37:53 -143.886356 0.0022 BFGS: 9983 20:37:53 -143.886356 0.0022 BFGS: 9984 20:37:54 -143.886356 0.0022 BFGS: 9985 20:37:54 -143.886356 0.0022 BFGS: 9986 20:37:54 -143.886356 0.0022 BFGS: 9987 20:37:55 -143.886356 0.0022 BFGS: 9988 20:37:55 -143.886356 0.0022 BFGS: 9989 20:37:55 -143.886356 0.0022 BFGS: 9990 20:37:55 -143.886356 0.0022 BFGS: 9991 20:37:56 -143.886356 0.0022 BFGS: 9992 20:37:56 -143.886356 0.0022 BFGS: 9993 20:37:56 -143.886356 0.0022 BFGS: 9994 20:37:57 -143.886356 0.0022 BFGS: 9995 20:37:57 -143.886356 0.0022 BFGS: 9996 20:37:57 -143.886356 0.0022 BFGS: 9997 20:37:58 -143.886356 0.0022 BFGS: 9998 20:37:58 -143.886356 0.0022 BFGS: 9999 20:37:58 -143.886356 0.0022 BFGS: 10000 20:37:59 -143.886356 0.0022 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.002098738164081921 eV/Angstrom Maximum stress component: 1.3414778783674573e-05 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 = [[0.16086408 0.0039945 0.93133765] [0.839159 0.50384048 0.81859262] [0.05859233 0.3738609 0.70063168] [0.86531559 0.0940899 0.70386129] [0.71541665 0.27355594 0.57193149] [0.2158685 0.72639957 0.67850312] [0.36553005 0.90611824 0.54632872] [0.33911476 0.49597368 0.43128428] [0.55861687 0.62621268 0.54900236] [0.06883495 0.0957537 0.36740271] [0.15818122 0.29945081 0.2286626 ] [0.8418583 0.80011714 0.52153085] [0.44141166 0.12634274 0.20062509] [0.93107847 0.59641938 0.38290067] [0.94134291 0.87376687 0.04900872] [0.7847153 0.22648185 0.07190347] [0.63470831 0.40590634 0.20382313] [0.43111138 0.40425031 0.86729746] [0.34201763 0.20041502 0.72858484] [0.13442069 0.59389585 0.04641112] [0.28416629 0.77361198 0.17851574] [0.56881956 0.90370215 0.88290983] [0.65799497 0.69999213 0.02150133] [0.66074841 0.99624671 0.31854521] [0.00721096 0.52070922 0.72470794] [0.70390781 0.12847396 0.62148558] [0.20419999 0.87143992 0.62879496] [0.50719393 0.47929383 0.52509851] [0.15190471 0.22749438 0.41953388] [0.84790281 0.7280055 0.33077551] [0.4926655 0.97946576 0.22469192] [0.65195037 0.77209071 0.83076212] [0.2957898 0.62856147 0.1288142 ] [0.34804162 0.27250891 0.91939292] [0.79614157 0.37157977 0.12147358] [0.99279072 0.02067934 0.02515343]] cellpar = Cell([[5.2162279492309604, 0.5940106104429316, 2.3438508797007027], [-1.1077670872031018, 6.632635469638494, 0.7722224136017691], [-1.8245745091867276, -0.801691822088105, 4.263176547273879]]) forces = [[-3.47057074e-04 3.07888921e-04 -9.99519764e-06] [-7.03090087e-05 -7.07519843e-05 -2.08224876e-04] [ 9.12575942e-06 -5.63866851e-05 -3.93660723e-06] [-9.37143209e-06 1.48481780e-04 7.66643781e-05] [-1.75645295e-04 2.71334549e-04 -3.13666596e-04] [-3.50746481e-07 -3.95513424e-04 -4.90829127e-05] [ 1.34891571e-04 -1.14527813e-05 9.82868587e-05] [-3.65101553e-05 -2.18837129e-04 1.44297885e-04] [ 1.98878017e-04 -2.17413299e-04 2.79615093e-04] [ 7.04889082e-06 -6.61363265e-05 5.71671714e-05] [-1.80391145e-03 2.09873816e-03 -3.83501042e-04] [-1.17804524e-04 -1.28596974e-04 -9.93879940e-05] [ 9.60695550e-05 2.23084469e-04 1.93562219e-04] [ 8.90583883e-05 -1.67354483e-04 -3.99923344e-05] [ 2.56534245e-04 -2.31465199e-05 1.30105143e-04] [ 7.42413184e-05 -2.09687620e-06 -2.27226971e-05] [ 1.08236644e-04 1.20086480e-04 -2.35653510e-05] [ 9.88588464e-05 -2.54928360e-04 1.39944499e-05] [-3.29679611e-04 8.35795399e-05 -2.28160381e-05] [ 1.16543066e-04 1.48782176e-04 4.45914784e-05] [ 5.81394668e-05 7.41442256e-05 -1.45946206e-05] [ 2.89684281e-06 1.60112106e-04 -1.77409097e-05] [ 2.61419375e-04 1.16896576e-04 4.67564607e-05] [-8.58559083e-05 1.03821239e-05 4.74577256e-05] [ 6.04072455e-04 -1.95745156e-04 2.58901803e-04] [-3.12780127e-04 -8.12476364e-05 2.68953423e-05] [-8.88562911e-05 2.36195112e-04 -8.78291713e-05] [ 1.92945751e-04 8.43013938e-05 1.27949474e-04] [ 9.95993800e-04 -8.86283439e-04 -4.07572835e-04] [ 4.82108964e-05 -6.17498470e-05 -1.05929195e-04] [ 1.21459039e-03 -1.01623394e-03 3.42369992e-05] [-2.87205502e-05 2.37133280e-05 5.10921029e-05] [-2.96463123e-04 -5.80696401e-05 -2.57715431e-04] [-7.01530478e-04 -1.98440512e-04 4.79512386e-04] [ 1.33788085e-04 -1.55125996e-04 -2.44113083e-05] [-2.96697584e-04 1.57790068e-04 -1.84018528e-05]] stress = [-5.05817240e-06 -4.77555848e-06 -1.34147788e-05 -4.12721178e-06 5.20148211e-06 -2.80389453e-06] energy per atom = -3.9677988806682496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_mP36_4_12a_6a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.