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_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== 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 19:03:47 -137.416357 0.9736 BFGS: 1 19:03:48 -137.649613 0.6288 BFGS: 2 19:03:49 -137.948787 0.4162 BFGS: 3 19:03:49 -138.013968 0.3806 BFGS: 4 19:03:50 -138.046000 0.4494 BFGS: 5 19:03:51 -138.068146 0.4909 BFGS: 6 19:03:52 -138.122598 0.5575 BFGS: 7 19:03:52 -138.174231 0.5949 BFGS: 8 19:03:52 -138.228622 0.6125 BFGS: 9 19:03:53 -138.286306 0.6637 BFGS: 10 19:03:53 -138.349872 0.7370 BFGS: 11 19:03:54 -138.418464 0.8039 BFGS: 12 19:03:54 -138.492887 0.8728 BFGS: 13 19:03:55 -138.569743 0.8868 BFGS: 14 19:03:56 -138.647821 0.8630 BFGS: 15 19:03:56 -138.723711 0.8178 BFGS: 16 19:03:57 -138.796485 0.7612 BFGS: 17 19:03:57 -138.865631 0.6997 BFGS: 18 19:03:58 -138.930416 0.6386 BFGS: 19 19:03:58 -138.992953 0.5795 BFGS: 20 19:03:59 -139.050833 0.5250 BFGS: 21 19:03:59 -139.106090 0.4752 BFGS: 22 19:04:00 -139.160107 0.4311 BFGS: 23 19:04:01 -139.212124 0.3961 BFGS: 24 19:04:01 -139.261987 0.3684 BFGS: 25 19:04:02 -139.311799 0.3466 BFGS: 26 19:04:02 -139.360167 0.3488 BFGS: 27 19:04:02 -139.407694 0.3517 BFGS: 28 19:04:03 -139.453665 0.3544 BFGS: 29 19:04:03 -139.501207 0.3565 BFGS: 30 19:04:04 -139.546915 0.3585 BFGS: 31 19:04:05 -139.591586 0.3597 BFGS: 32 19:04:05 -139.636301 0.3600 BFGS: 33 19:04:06 -139.678229 0.3597 BFGS: 34 19:04:06 -139.719508 0.3586 BFGS: 35 19:04:07 -139.759238 0.3570 BFGS: 36 19:04:07 -139.798541 0.3612 BFGS: 37 19:04:08 -139.836693 0.3689 BFGS: 38 19:04:08 -139.874773 0.3759 BFGS: 39 19:04:09 -139.911277 0.3817 BFGS: 40 19:04:09 -139.946753 0.3865 BFGS: 41 19:04:10 -139.982310 0.3897 BFGS: 42 19:04:10 -140.016517 0.3911 BFGS: 43 19:04:11 -140.050338 0.3903 BFGS: 44 19:04:11 -140.083649 0.3878 BFGS: 45 19:04:12 -140.114549 0.3828 BFGS: 46 19:04:13 -140.144151 0.3743 BFGS: 47 19:04:13 -140.172466 0.3616 BFGS: 48 19:04:14 -140.199657 0.3440 BFGS: 49 19:04:15 -140.225592 0.3213 BFGS: 50 19:04:15 -140.249338 0.3127 BFGS: 51 19:04:16 -140.272007 0.3073 BFGS: 52 19:04:16 -140.293617 0.3005 BFGS: 53 19:04:17 -140.313730 0.2914 BFGS: 54 19:04:18 -140.331480 0.2800 BFGS: 55 19:04:18 -140.348348 0.2669 BFGS: 56 19:04:19 -140.365019 0.2525 BFGS: 57 19:04:20 -140.380322 0.2375 BFGS: 58 19:04:20 -140.395124 0.2228 BFGS: 59 19:04:20 -140.408347 0.2074 BFGS: 60 19:04:21 -140.421230 0.1925 BFGS: 61 19:04:22 -140.435042 0.1782 BFGS: 62 19:04:22 -140.448568 0.1672 BFGS: 63 19:04:23 -140.464712 0.1990 BFGS: 64 19:04:23 -140.480984 0.2321 BFGS: 65 19:04:24 -140.497575 0.2654 BFGS: 66 19:04:24 -140.515072 0.2982 BFGS: 67 19:04:24 -140.534140 0.3299 BFGS: 68 19:04:24 -140.554858 0.3598 BFGS: 69 19:04:25 -140.577964 0.3871 BFGS: 70 19:04:26 -140.603271 0.4101 BFGS: 71 19:04:27 -140.633776 0.4252 BFGS: 72 19:04:27 -140.677317 0.4290 BFGS: 73 19:04:28 -140.732682 0.5331 BFGS: 74 19:04:29 -140.776402 0.4544 BFGS: 75 19:04:30 -140.820045 0.3663 BFGS: 76 19:04:30 -140.863435 0.2185 BFGS: 77 19:04:31 -140.883224 0.2124 BFGS: 78 19:04:31 -140.900342 0.2571 BFGS: 79 19:04:32 -140.915058 0.2746 BFGS: 80 19:04:33 -140.928854 0.2793 BFGS: 81 19:04:33 -140.941817 0.2766 BFGS: 82 19:04:34 -140.954232 0.2694 BFGS: 83 19:04:35 -140.966802 0.2591 BFGS: 84 19:04:35 -140.978396 0.2474 BFGS: 85 19:04:36 -140.989434 0.2344 BFGS: 86 19:04:37 -141.000386 0.2209 BFGS: 87 19:04:37 -141.011011 0.2071 BFGS: 88 19:04:38 -141.021344 0.1937 BFGS: 89 19:04:38 -141.030483 0.1810 BFGS: 90 19:04:39 -141.039212 0.1696 BFGS: 91 19:04:39 -141.048213 0.1598 BFGS: 92 19:04:40 -141.057131 0.1531 BFGS: 93 19:04:41 -141.065741 0.1485 BFGS: 94 19:04:42 -141.074294 0.1469 BFGS: 95 19:04:42 -141.083817 0.1572 BFGS: 96 19:04:43 -141.091818 0.1569 BFGS: 97 19:04:44 -141.099859 0.1688 BFGS: 98 19:04:44 -141.108501 0.1731 BFGS: 99 19:04:44 -141.121078 0.1871 BFGS: 100 19:04:45 -141.133830 0.1966 BFGS: 101 19:04:46 -141.152700 0.2137 BFGS: 102 19:04:46 -141.166666 0.2093 BFGS: 103 19:04:47 -141.179306 0.2040 BFGS: 104 19:04:48 -141.190020 0.1981 BFGS: 105 19:04:48 -141.198648 0.1831 BFGS: 106 19:04:49 -141.206506 0.1577 BFGS: 107 19:04:50 -141.213958 0.1236 BFGS: 108 19:04:50 -141.220512 0.1130 BFGS: 109 19:04:51 -141.227277 0.1412 BFGS: 110 19:04:52 -141.236554 0.1552 BFGS: 111 19:04:52 -141.249696 0.1598 BFGS: 112 19:04:53 -141.258385 0.1545 BFGS: 113 19:04:54 -141.267061 0.1483 BFGS: 114 19:04:55 -141.273999 0.1342 BFGS: 115 19:04:56 -141.280776 0.1130 BFGS: 116 19:04:57 -141.286156 0.0961 BFGS: 117 19:04:57 -141.290723 0.0806 BFGS: 118 19:04:58 -141.294405 0.0885 BFGS: 119 19:04:58 -141.298005 0.1059 BFGS: 120 19:04:59 -141.301137 0.1002 BFGS: 121 19:05:00 -141.305280 0.1014 BFGS: 122 19:05:00 -141.307546 0.0978 BFGS: 123 19:05:01 -141.309336 0.0729 BFGS: 124 19:05:02 -141.311385 0.0738 BFGS: 125 19:05:03 -141.314315 0.0789 BFGS: 126 19:05:04 -141.317780 0.0881 BFGS: 127 19:05:05 -141.321486 0.0929 BFGS: 128 19:05:05 -141.325207 0.0966 BFGS: 129 19:05:07 -141.328631 0.1004 BFGS: 130 19:05:07 -141.334787 0.0974 BFGS: 131 19:05:07 -141.339395 0.0948 BFGS: 132 19:05:08 -141.344514 0.0921 BFGS: 133 19:05:09 -141.347162 0.0901 BFGS: 134 19:05:10 -141.349129 0.1077 BFGS: 135 19:05:11 -141.351727 0.1062 BFGS: 136 19:05:11 -141.355390 0.0887 BFGS: 137 19:05:12 -141.360751 0.1061 BFGS: 138 19:05:13 -141.365216 0.1088 BFGS: 139 19:05:13 -141.369176 0.1057 BFGS: 140 19:05:14 -141.372405 0.0992 BFGS: 141 19:05:14 -141.375793 0.0907 BFGS: 142 19:05:15 -141.380110 0.0853 BFGS: 143 19:05:15 -141.383376 0.0879 BFGS: 144 19:05:16 -141.387297 0.0917 BFGS: 145 19:05:16 -141.390672 0.0932 BFGS: 146 19:05:17 -141.395724 0.0941 BFGS: 147 19:05:17 -141.400018 0.0930 BFGS: 148 19:05:18 -141.403945 0.0934 BFGS: 149 19:05:18 -141.408048 0.0952 BFGS: 150 19:05:19 -141.411654 0.1038 BFGS: 151 19:05:20 -141.416217 0.1123 BFGS: 152 19:05:20 -141.420268 0.1209 BFGS: 153 19:05:21 -141.426189 0.1287 BFGS: 154 19:05:22 -141.430347 0.1363 BFGS: 155 19:05:22 -141.434873 0.1415 BFGS: 156 19:05:23 -141.439489 0.1463 BFGS: 157 19:05:24 -141.443596 0.1501 BFGS: 158 19:05:25 -141.448331 0.1533 BFGS: 159 19:05:26 -141.453128 0.1562 BFGS: 160 19:05:26 -141.459054 0.1589 BFGS: 161 19:05:27 -141.464420 0.1603 BFGS: 162 19:05:28 -141.469865 0.1614 BFGS: 163 19:05:29 -141.474902 0.1624 BFGS: 164 19:05:30 -141.480080 0.1632 BFGS: 165 19:05:30 -141.485473 0.1641 BFGS: 166 19:05:31 -141.490573 0.1642 BFGS: 167 19:05:32 -141.496019 0.1635 BFGS: 168 19:05:33 -141.500800 0.1626 BFGS: 169 19:05:33 -141.506332 0.1616 BFGS: 170 19:05:34 -141.511738 0.1611 BFGS: 171 19:05:35 -141.517820 0.1617 BFGS: 172 19:05:35 -141.523020 0.1621 BFGS: 173 19:05:36 -141.528591 0.1621 BFGS: 174 19:05:36 -141.534833 0.1621 BFGS: 175 19:05:37 -141.540945 0.1618 BFGS: 176 19:05:38 -141.546580 0.1615 BFGS: 177 19:05:38 -141.552222 0.1607 BFGS: 178 19:05:39 -141.557239 0.1598 BFGS: 179 19:05:39 -141.562906 0.1585 BFGS: 180 19:05:40 -141.568381 0.1569 BFGS: 181 19:05:41 -141.573768 0.1553 BFGS: 182 19:05:42 -141.578937 0.1536 BFGS: 183 19:05:42 -141.585253 0.1515 BFGS: 184 19:05:43 -141.590412 0.1497 BFGS: 185 19:05:44 -141.595868 0.1472 BFGS: 186 19:05:45 -141.600941 0.1446 BFGS: 187 19:05:46 -141.605884 0.1419 BFGS: 188 19:05:46 -141.610849 0.1399 BFGS: 189 19:05:47 -141.616610 0.1379 BFGS: 190 19:05:47 -141.621769 0.1361 BFGS: 191 19:05:48 -141.626534 0.1341 BFGS: 192 19:05:48 -141.631670 0.1318 BFGS: 193 19:05:49 -141.636291 0.1294 BFGS: 194 19:05:50 -141.641513 0.1267 BFGS: 195 19:05:51 -141.646325 0.1240 BFGS: 196 19:05:52 -141.651190 0.1210 BFGS: 197 19:05:52 -141.655730 0.1175 BFGS: 198 19:05:53 -141.660380 0.1144 BFGS: 199 19:05:54 -141.665348 0.1110 BFGS: 200 19:05:55 -141.670400 0.1074 BFGS: 201 19:05:56 -141.675132 0.1031 BFGS: 202 19:05:57 -141.679481 0.1008 BFGS: 203 19:05:58 -141.684136 0.1049 BFGS: 204 19:05:59 -141.688447 0.1100 BFGS: 205 19:06:00 -141.693265 0.1144 BFGS: 206 19:06:00 -141.697295 0.1190 BFGS: 207 19:06:01 -141.702298 0.1236 BFGS: 208 19:06:02 -141.707010 0.1273 BFGS: 209 19:06:03 -141.711639 0.1317 BFGS: 210 19:06:03 -141.716104 0.1354 BFGS: 211 19:06:04 -141.720787 0.1361 BFGS: 212 19:06:04 -141.725126 0.1399 BFGS: 213 19:06:05 -141.730056 0.1385 BFGS: 214 19:06:05 -141.735798 0.1427 BFGS: 215 19:06:06 -141.742330 0.1468 BFGS: 216 19:06:06 -141.751423 0.1530 BFGS: 217 19:06:07 -141.761163 0.1760 BFGS: 218 19:06:08 -141.770935 0.1456 BFGS: 219 19:06:09 -141.780327 0.1399 BFGS: 220 19:06:09 -141.785357 0.1349 BFGS: 221 19:06:10 -141.790338 0.1268 BFGS: 222 19:06:11 -141.794931 0.1157 BFGS: 223 19:06:12 -141.798764 0.1017 BFGS: 224 19:06:13 -141.801947 0.0833 BFGS: 225 19:06:13 -141.805034 0.0610 BFGS: 226 19:06:14 -141.807212 0.0651 BFGS: 227 19:06:14 -141.810613 0.0751 BFGS: 228 19:06:15 -141.814301 0.0773 BFGS: 229 19:06:16 -141.816857 0.0803 BFGS: 230 19:06:16 -141.820148 0.0884 BFGS: 231 19:06:17 -141.822827 0.0942 BFGS: 232 19:06:18 -141.824351 0.0980 BFGS: 233 19:06:19 -141.826507 0.1004 BFGS: 234 19:06:19 -141.827921 0.1019 BFGS: 235 19:06:20 -141.830003 0.1017 BFGS: 236 19:06:21 -141.832489 0.1012 BFGS: 237 19:06:21 -141.835955 0.0992 BFGS: 238 19:06:22 -141.839271 0.0974 BFGS: 239 19:06:22 -141.842577 0.0990 BFGS: 240 19:06:23 -141.849151 0.0965 BFGS: 241 19:06:23 -141.853975 0.0925 BFGS: 242 19:06:24 -141.858934 0.0865 BFGS: 243 19:06:24 -141.863695 0.0817 BFGS: 244 19:06:24 -141.867744 0.0883 BFGS: 245 19:06:25 -141.871708 0.1011 BFGS: 246 19:06:25 -141.875953 0.1424 BFGS: 247 19:06:26 -141.882839 0.1704 BFGS: 248 19:06:27 -141.890922 0.2176 BFGS: 249 19:06:27 -141.902523 0.2291 BFGS: 250 19:06:28 -141.914566 0.2442 BFGS: 251 19:06:29 -141.927328 0.2403 BFGS: 252 19:06:29 -141.938715 0.2218 BFGS: 253 19:06:30 -141.950375 0.2156 BFGS: 254 19:06:31 -141.961639 0.2004 BFGS: 255 19:06:31 -141.972326 0.2140 BFGS: 256 19:06:32 -141.982953 0.1991 BFGS: 257 19:06:32 -141.994575 0.1940 BFGS: 258 19:06:32 -142.003473 0.2338 BFGS: 259 19:06:33 -142.013381 0.2535 BFGS: 260 19:06:34 -142.020951 0.2469 BFGS: 261 19:06:34 -142.027907 0.2340 BFGS: 262 19:06:35 -142.034391 0.2197 BFGS: 263 19:06:35 -142.040811 0.2067 BFGS: 264 19:06:36 -142.046900 0.1934 BFGS: 265 19:06:37 -142.052283 0.1832 BFGS: 266 19:06:37 -142.057337 0.1735 BFGS: 267 19:06:38 -142.062198 0.1645 BFGS: 268 19:06:39 -142.067738 0.1497 BFGS: 269 19:06:40 -142.071929 0.1507 BFGS: 270 19:06:40 -142.075910 0.1393 BFGS: 271 19:06:41 -142.079334 0.1356 BFGS: 272 19:06:41 -142.082883 0.1347 BFGS: 273 19:06:42 -142.085868 0.1262 BFGS: 274 19:06:42 -142.089502 0.1184 BFGS: 275 19:06:42 -142.093204 0.0985 BFGS: 276 19:06:42 -142.096892 0.1030 BFGS: 277 19:06:42 -142.100707 0.0989 BFGS: 278 19:06:43 -142.105070 0.1229 BFGS: 279 19:06:43 -142.108592 0.1051 BFGS: 280 19:06:43 -142.111230 0.0884 BFGS: 281 19:06:43 -142.113649 0.0853 BFGS: 282 19:06:44 -142.116875 0.1000 BFGS: 283 19:06:44 -142.120004 0.0809 BFGS: 284 19:06:45 -142.122196 0.0562 BFGS: 285 19:06:46 -142.123635 0.0481 BFGS: 286 19:06:47 -142.124597 0.0415 BFGS: 287 19:06:47 -142.125313 0.0482 BFGS: 288 19:06:48 -142.126011 0.0391 BFGS: 289 19:06:48 -142.126529 0.0368 BFGS: 290 19:06:49 -142.127241 0.0397 BFGS: 291 19:06:49 -142.128171 0.0408 BFGS: 292 19:06:50 -142.129746 0.0376 BFGS: 293 19:06:51 -142.130913 0.0338 BFGS: 294 19:06:52 -142.131500 0.0344 BFGS: 295 19:06:53 -142.131998 0.0408 BFGS: 296 19:06:54 -142.132783 0.0495 BFGS: 297 19:06:54 -142.133931 0.0408 BFGS: 298 19:06:55 -142.134676 0.0321 BFGS: 299 19:06:56 -142.135042 0.0303 BFGS: 300 19:06:57 -142.135966 0.0309 BFGS: 301 19:06:57 -142.136622 0.0362 BFGS: 302 19:06:58 -142.137467 0.0355 BFGS: 303 19:06:59 -142.138397 0.0356 BFGS: 304 19:07:00 -142.138757 0.0435 BFGS: 305 19:07:00 -142.138876 0.0425 BFGS: 306 19:07:01 -142.139242 0.0334 BFGS: 307 19:07:01 -142.139799 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0.0000 BFGS: 9918 20:38:10 -142.196902 0.0000 BFGS: 9919 20:38:10 -142.196902 0.0000 BFGS: 9920 20:38:11 -142.196902 0.0000 BFGS: 9921 20:38:11 -142.196902 0.0000 BFGS: 9922 20:38:11 -142.196902 0.0000 BFGS: 9923 20:38:12 -142.196902 0.0000 BFGS: 9924 20:38:12 -142.196902 0.0000 BFGS: 9925 20:38:12 -142.196902 0.0000 BFGS: 9926 20:38:12 -142.196902 0.0000 BFGS: 9927 20:38:12 -142.196902 0.0000 BFGS: 9928 20:38:13 -142.196902 0.0000 BFGS: 9929 20:38:13 -142.196902 0.0000 BFGS: 9930 20:38:13 -142.196902 0.0000 BFGS: 9931 20:38:13 -142.196902 0.0000 BFGS: 9932 20:38:13 -142.196902 0.0000 BFGS: 9933 20:38:13 -142.196902 0.0000 BFGS: 9934 20:38:14 -142.196902 0.0000 BFGS: 9935 20:38:14 -142.196902 0.0000 BFGS: 9936 20:38:14 -142.196902 0.0000 BFGS: 9937 20:38:14 -142.196902 0.0000 BFGS: 9938 20:38:14 -142.196902 0.0000 BFGS: 9939 20:38:15 -142.196902 0.0000 BFGS: 9940 20:38:15 -142.196902 0.0000 BFGS: 9941 20:38:15 -142.196902 0.0000 BFGS: 9942 20:38:15 -142.196902 0.0000 BFGS: 9943 20:38:16 -142.196902 0.0000 BFGS: 9944 20:38:16 -142.196902 0.0000 BFGS: 9945 20:38:16 -142.196902 0.0000 BFGS: 9946 20:38:16 -142.196902 0.0000 BFGS: 9947 20:38:16 -142.196902 0.0000 BFGS: 9948 20:38:17 -142.196902 0.0000 BFGS: 9949 20:38:17 -142.196902 0.0000 BFGS: 9950 20:38:17 -142.196902 0.0000 BFGS: 9951 20:38:17 -142.196902 0.0000 BFGS: 9952 20:38:17 -142.196902 0.0000 BFGS: 9953 20:38:18 -142.196902 0.0000 BFGS: 9954 20:38:18 -142.196902 0.0000 BFGS: 9955 20:38:18 -142.196902 0.0000 BFGS: 9956 20:38:18 -142.196902 0.0000 BFGS: 9957 20:38:19 -142.196902 0.0000 BFGS: 9958 20:38:19 -142.196902 0.0000 BFGS: 9959 20:38:19 -142.196902 0.0000 BFGS: 9960 20:38:19 -142.196902 0.0000 BFGS: 9961 20:38:20 -142.196902 0.0000 BFGS: 9962 20:38:20 -142.196902 0.0000 BFGS: 9963 20:38:20 -142.196902 0.0000 BFGS: 9964 20:38:21 -142.196902 0.0000 BFGS: 9965 20:38:21 -142.196902 0.0000 BFGS: 9966 20:38:21 -142.196902 0.0000 BFGS: 9967 20:38:21 -142.196902 0.0000 BFGS: 9968 20:38:22 -142.196902 0.0000 BFGS: 9969 20:38:22 -142.196902 0.0000 BFGS: 9970 20:38:22 -142.196902 0.0000 BFGS: 9971 20:38:22 -142.196902 0.0000 BFGS: 9972 20:38:22 -142.196902 0.0000 BFGS: 9973 20:38:23 -142.196902 0.0000 BFGS: 9974 20:38:23 -142.196902 0.0000 BFGS: 9975 20:38:23 -142.196902 0.0000 BFGS: 9976 20:38:23 -142.196902 0.0000 BFGS: 9977 20:38:23 -142.196902 0.0000 BFGS: 9978 20:38:23 -142.196902 0.0000 BFGS: 9979 20:38:23 -142.196902 0.0000 BFGS: 9980 20:38:24 -142.196902 0.0000 BFGS: 9981 20:38:24 -142.196902 0.0000 BFGS: 9982 20:38:24 -142.196902 0.0000 BFGS: 9983 20:38:24 -142.196902 0.0000 BFGS: 9984 20:38:24 -142.196902 0.0000 BFGS: 9985 20:38:24 -142.196902 0.0000 BFGS: 9986 20:38:24 -142.196902 0.0000 BFGS: 9987 20:38:24 -142.196902 0.0000 BFGS: 9988 20:38:25 -142.196902 0.0000 BFGS: 9989 20:38:25 -142.196902 0.0000 BFGS: 9990 20:38:25 -142.196902 0.0000 BFGS: 9991 20:38:25 -142.196902 0.0000 BFGS: 9992 20:38:25 -142.196902 0.0000 BFGS: 9993 20:38:25 -142.196902 0.0000 BFGS: 9994 20:38:26 -142.196902 0.0000 BFGS: 9995 20:38:26 -142.196902 0.0000 BFGS: 9996 20:38:26 -142.196902 0.0000 BFGS: 9997 20:38:26 -142.196902 0.0000 BFGS: 9998 20:38:26 -142.196902 0.0000 BFGS: 9999 20:38:26 -142.196902 0.0000 BFGS: 10000 20:38:26 -142.196902 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.766014520958792e-06 eV/Angstrom Maximum stress component: 6.912016146306428e-09 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 = [[0.17468076 0.94049634 0.97153715] [0.82529701 0.44049634 0.77856285] [0.07304896 0.41067794 0.60236496] [0.94065837 0.07335408 0.64628446] [0.7167093 0.16914936 0.8123462 ] [0.21670929 0.83088954 0.43775379] [0.44065839 0.92668479 0.60381557] [0.32529702 0.55954255 0.47153715] [0.57304899 0.58936094 0.64773502] [0.02969923 0.21812028 0.12116321] [0.26118713 0.33264559 0.05963639] [0.73879066 0.83264558 0.69046357] [0.42692882 0.08936095 0.10236495] [0.97027852 0.71812026 0.6289368 ] [0.92692879 0.91067795 0.14773502] [0.78326847 0.33088953 0.3123462 ] [0.55931941 0.42668481 0.14628446] [0.47027855 0.28191861 0.6211632 ] [0.23879065 0.1673933 0.55963639] [0.05931939 0.5733541 0.10381557] [0.28326849 0.66914935 0.93775379] [0.52969926 0.78191863 0.1289368 ] [0.76118712 0.66739331 0.19046357] [0.67468077 0.05954255 0.27856285] [0.96892809 0.49687043 0.71411534] [0.81404072 0.15656703 0.6025347 ] [0.3140407 0.84347186 0.64756531] [0.46892807 0.50316845 0.53598469] [0.14316885 0.29641112 0.23307742] [0.85680895 0.79641111 0.51702257] [0.53104969 0.00316846 0.21411533] [0.64316883 0.70362778 0.01702257] [0.18593708 0.65656704 0.14756532] [0.35680893 0.20362777 0.73307742] [0.68593706 0.34347186 0.1025347 ] [0.03104971 0.99687044 0.03598469]] cellpar = Cell([[6.189022518285253, -0.00024160983092844947, -0.0002886281671965035], [0.0002891697538344791, 7.424879549426294, 3.17130281264959e-05], [0.00017637943045461314, -1.6160674032836894e-05, 3.7817162634119987]]) forces = [[ 1.97805889e-07 6.88407518e-07 4.17540193e-08] [-5.59819961e-07 -8.68284858e-07 1.31887681e-07] [-6.42172735e-07 -7.63414630e-07 4.39834044e-08] [ 2.61831897e-08 -1.39341630e-06 5.78340215e-08] [ 1.62367486e-07 -2.20282468e-06 -5.33999897e-08] [ 2.02343517e-09 2.08502910e-06 8.28207485e-08] [ 6.13210576e-07 1.17883245e-06 -1.08800678e-07] [-1.52807327e-07 1.03021336e-06 -1.35760817e-07] [ 2.01403042e-09 1.11279324e-06 7.69636569e-08] [-4.24793431e-07 -2.88054731e-06 -1.45409258e-07] [-5.68042750e-08 -1.90893562e-06 1.14199264e-07] [-4.50797005e-08 2.07530344e-06 -1.30025866e-08] [ 6.91351820e-07 -1.81099322e-06 2.24637458e-07] [-6.09441311e-07 2.85294774e-06 -1.33495080e-07] [ 5.41081042e-08 1.47245593e-06 -1.46768686e-07] [-1.05831962e-07 -2.07518863e-06 -2.06264587e-08] [ 3.06048328e-07 -9.62041124e-07 -1.03785210e-07] [ 1.28321060e-07 -2.65513922e-06 9.95136463e-08] [-9.81820669e-08 -2.15984071e-06 6.35252740e-08] [-3.17695587e-07 1.12262075e-06 6.50457145e-08] [-1.73811497e-08 2.17729622e-06 8.71943017e-08] [ 3.59145425e-07 2.67416381e-06 9.66688458e-08] [-2.97602649e-08 1.98581601e-06 -1.12651003e-08] [ 6.88941632e-07 -8.17032682e-07 -3.85830381e-09] [ 1.70338944e-06 -7.28830298e-07 -4.95220086e-07] [ 1.02623871e-07 4.76601452e-06 5.18811727e-08] [-3.09724301e-07 -4.49947189e-06 -8.71827054e-08] [ 3.02125408e-07 1.80332613e-07 4.34825063e-07] [ 3.55388490e-07 4.67148083e-06 1.77797827e-07] [ 6.79465154e-07 -4.65503820e-06 -1.91423110e-07] [-1.80442339e-06 2.88163726e-07 -7.35525073e-07] [-5.93971343e-07 -4.74174196e-06 -2.41268813e-07] [ 2.09215874e-07 -4.13599730e-06 -3.57629601e-07] [-1.20361178e-07 4.73923812e-06 1.31534179e-07] [-3.71897365e-07 3.89480372e-06 3.18893213e-07] [-3.23581876e-07 2.62825492e-07 6.83462077e-07]] stress = [-6.91201615e-09 2.32169812e-09 5.07697840e-09 1.38990657e-09 6.49108197e-10 -3.53605285e-09] energy per atom = -3.9142200853733247 =============================================== 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_oP36_19_6a_3a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.