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: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 16:42:46 -139.020319 2.3369 BFGS: 1 16:42:46 -139.573015 0.7242 BFGS: 2 16:42:48 -139.678767 0.4021 BFGS: 3 16:42:51 -139.728580 0.2689 BFGS: 4 16:42:52 -139.749907 0.2432 BFGS: 5 16:42:52 -139.767297 0.1993 BFGS: 6 16:42:53 -139.779867 0.2099 BFGS: 7 16:42:54 -139.802589 0.2693 BFGS: 8 16:42:56 -139.837555 0.3764 BFGS: 9 16:42:57 -139.876326 0.3798 BFGS: 10 16:42:58 -139.916091 0.3788 BFGS: 11 16:42:59 -139.954573 0.3253 BFGS: 12 16:43:00 -139.985325 0.2545 BFGS: 13 16:43:01 -140.015138 0.2628 BFGS: 14 16:43:03 -140.042963 0.2600 BFGS: 15 16:43:04 -140.067321 0.2658 BFGS: 16 16:43:06 -140.096354 0.3116 BFGS: 17 16:43:08 -140.132060 0.2935 BFGS: 18 16:43:09 -140.165064 0.2667 BFGS: 19 16:43:11 -140.200163 0.3077 BFGS: 20 16:43:14 -140.229159 0.3580 BFGS: 21 16:43:16 -140.264776 0.4033 BFGS: 22 16:43:17 -140.294985 0.4298 BFGS: 23 16:43:18 -140.332462 0.4429 BFGS: 24 16:43:20 -140.381385 0.4454 BFGS: 25 16:43:21 -140.420035 0.4479 BFGS: 26 16:43:22 -140.457891 0.4454 BFGS: 27 16:43:24 -140.495247 0.4387 BFGS: 28 16:43:25 -140.536281 0.4286 BFGS: 29 16:43:26 -140.582588 0.4213 BFGS: 30 16:43:27 -140.613169 0.4107 BFGS: 31 16:43:28 -140.651524 0.4009 BFGS: 32 16:43:28 -140.684825 0.4024 BFGS: 33 16:43:29 -140.717096 0.4116 BFGS: 34 16:43:30 -140.744483 0.4123 BFGS: 35 16:43:31 -140.781314 0.4183 BFGS: 36 16:43:33 -140.821684 0.4162 BFGS: 37 16:43:34 -140.849955 0.4169 BFGS: 38 16:43:35 -140.879046 0.4142 BFGS: 39 16:43:36 -140.909412 0.4093 BFGS: 40 16:43:38 -140.938866 0.4044 BFGS: 41 16:43:39 -140.983375 0.3985 BFGS: 42 16:43:40 -141.020405 0.3923 BFGS: 43 16:43:42 -141.051455 0.3825 BFGS: 44 16:43:44 -141.090031 0.3766 BFGS: 45 16:43:45 -141.119052 0.3650 BFGS: 46 16:43:47 -141.147561 0.3544 BFGS: 47 16:43:50 -141.183492 0.3408 BFGS: 48 16:43:53 -141.211469 0.3289 BFGS: 49 16:43:55 -141.236051 0.3176 BFGS: 50 16:43:57 -141.275535 0.3036 BFGS: 51 16:43:59 -141.318567 0.2923 BFGS: 52 16:44:02 -141.345488 0.2849 BFGS: 53 16:44:04 -141.377830 0.2835 BFGS: 54 16:44:05 -141.402210 0.2836 BFGS: 55 16:44:08 -141.434440 0.2796 BFGS: 56 16:44:11 -141.467954 0.2801 BFGS: 57 16:44:12 -141.499808 0.2754 BFGS: 58 16:44:14 -141.528539 0.2761 BFGS: 59 16:44:16 -141.550574 0.2699 BFGS: 60 16:44:18 -141.570039 0.2661 BFGS: 61 16:44:20 -141.601137 0.2585 BFGS: 62 16:44:22 -141.622402 0.2546 BFGS: 63 16:44:23 -141.641338 0.2449 BFGS: 64 16:44:24 -141.665181 0.2387 BFGS: 65 16:44:25 -141.687566 0.2324 BFGS: 66 16:44:27 -141.709401 0.2226 BFGS: 67 16:44:29 -141.731267 0.2108 BFGS: 68 16:44:30 -141.749218 0.2034 BFGS: 69 16:44:31 -141.771716 0.1889 BFGS: 70 16:44:34 -141.786047 0.1827 BFGS: 71 16:44:35 -141.800740 0.1664 BFGS: 72 16:44:37 -141.817718 0.1637 BFGS: 73 16:44:38 -141.829845 0.1686 BFGS: 74 16:44:40 -141.847927 0.1710 BFGS: 75 16:44:42 -141.854312 0.1722 BFGS: 76 16:44:43 -141.881029 0.1727 BFGS: 77 16:44:45 -141.891002 0.1718 BFGS: 78 16:44:48 -141.904508 0.1733 BFGS: 79 16:44:50 -141.917602 0.1694 BFGS: 80 16:44:50 -141.927189 0.1667 BFGS: 81 16:44:53 -141.942284 0.1601 BFGS: 82 16:44:55 -141.957072 0.1534 BFGS: 83 16:44:56 -141.969325 0.1582 BFGS: 84 16:44:58 -141.996695 0.1622 BFGS: 85 16:45:00 -142.006696 0.1644 BFGS: 86 16:45:01 -142.022406 0.1664 BFGS: 87 16:45:02 -142.043039 0.1717 BFGS: 88 16:45:04 -142.066693 0.1830 BFGS: 89 16:45:05 -142.110540 0.2250 BFGS: 90 16:45:06 -142.128630 0.2295 BFGS: 91 16:45:07 -142.138680 0.1963 BFGS: 92 16:45:08 -142.147265 0.1606 BFGS: 93 16:45:10 -142.148065 0.1411 BFGS: 94 16:45:12 -142.142036 0.1421 BFGS: 95 16:45:14 -142.148998 0.1437 BFGS: 96 16:45:16 -142.151791 0.1529 BFGS: 97 16:45:17 -142.180865 0.2030 BFGS: 98 16:45:19 -142.200848 0.2166 BFGS: 99 16:45:20 -142.213734 0.2151 BFGS: 100 16:45:21 -142.232463 0.2033 BFGS: 101 16:45:22 -142.254731 0.1941 BFGS: 102 16:45:25 -142.270966 0.1858 BFGS: 103 16:45:26 -142.278478 0.1633 BFGS: 104 16:45:28 -142.297900 0.1911 BFGS: 105 16:45:30 -142.312261 0.2428 BFGS: 106 16:45:30 -142.326424 0.2612 BFGS: 107 16:45:32 -142.344272 0.2504 BFGS: 108 16:45:33 -142.355116 0.2232 BFGS: 109 16:45:34 -142.371555 0.2348 BFGS: 110 16:45:35 -142.389264 0.2545 BFGS: 111 16:45:37 -142.409831 0.2826 BFGS: 112 16:45:39 -142.427049 0.3101 BFGS: 113 16:45:40 -142.445957 0.3203 BFGS: 114 16:45:41 -142.468957 0.3203 BFGS: 115 16:45:42 -142.492941 0.3143 BFGS: 116 16:45:43 -142.517931 0.2958 BFGS: 117 16:45:44 -142.535926 0.2871 BFGS: 118 16:45:46 -142.565946 0.2500 BFGS: 119 16:45:47 -142.586774 0.2438 BFGS: 120 16:45:49 -142.600792 0.2118 BFGS: 121 16:45:50 -142.613827 0.2105 BFGS: 122 16:45:51 -142.630941 0.1925 BFGS: 123 16:45:52 -142.645734 0.1905 BFGS: 124 16:45:54 -142.657886 0.1781 BFGS: 125 16:45:54 -142.682316 0.1741 BFGS: 126 16:45:54 -142.693215 0.1670 BFGS: 127 16:45:56 -142.704289 0.1633 BFGS: 128 16:45:58 -142.730093 0.1622 BFGS: 129 16:45:58 -142.747618 0.1832 BFGS: 130 16:46:00 -142.758462 0.2297 BFGS: 131 16:46:02 -142.793608 0.2595 BFGS: 132 16:46:03 -142.821854 0.2811 BFGS: 133 16:46:04 -142.838374 0.3084 BFGS: 134 16:46:05 -142.866283 0.3207 BFGS: 135 16:46:06 -142.888262 0.3198 BFGS: 136 16:46:08 -142.915799 0.3575 BFGS: 137 16:46:10 -142.956259 0.3864 BFGS: 138 16:46:11 -143.007616 0.4067 BFGS: 139 16:46:13 -143.052443 0.3757 BFGS: 140 16:46:14 -143.093441 0.3562 BFGS: 141 16:46:16 -143.108419 0.2431 BFGS: 142 16:46:17 -143.125240 0.3728 BFGS: 143 16:46:19 -143.149122 0.1796 BFGS: 144 16:46:20 -143.164508 0.1145 BFGS: 145 16:46:21 -143.180986 0.1146 BFGS: 146 16:46:23 -143.198634 0.1359 BFGS: 147 16:46:26 -143.225892 0.1416 BFGS: 148 16:46:28 -143.239886 0.1436 BFGS: 149 16:46:29 -143.249040 0.1254 BFGS: 150 16:46:31 -143.264129 0.1562 BFGS: 151 16:46:34 -143.268366 0.2173 BFGS: 152 16:46:35 -143.274054 0.2490 BFGS: 153 16:46:37 -143.279723 0.2307 BFGS: 154 16:46:37 -143.291485 0.1932 BFGS: 155 16:46:40 -143.300900 0.1405 BFGS: 156 16:46:41 -143.318982 0.1132 BFGS: 157 16:46:41 -143.329550 0.1386 BFGS: 158 16:46:43 -143.336406 0.1388 BFGS: 159 16:46:45 -143.346728 0.1778 BFGS: 160 16:46:46 -143.356825 0.1923 BFGS: 161 16:46:48 -143.355304 0.1927 BFGS: 162 16:46:49 -143.364884 0.1811 BFGS: 163 16:46:51 -143.372118 0.1695 BFGS: 164 16:46:53 -143.376485 0.1511 BFGS: 165 16:46:55 -143.386829 0.1419 BFGS: 166 16:46:57 -143.393492 0.1401 BFGS: 167 16:46:58 -143.397555 0.1442 BFGS: 168 16:46:59 -143.404025 0.1562 BFGS: 169 16:47:00 -143.409044 0.1603 BFGS: 170 16:47:02 -143.415230 0.1602 BFGS: 171 16:47:03 -143.423791 0.1523 BFGS: 172 16:47:04 -143.429471 0.1387 BFGS: 173 16:47:05 -143.437956 0.1081 BFGS: 174 16:47:06 -143.441641 0.1128 BFGS: 175 16:47:07 -143.450233 0.1278 BFGS: 176 16:47:08 -143.454887 0.1301 BFGS: 177 16:47:08 -143.459031 0.1341 BFGS: 178 16:47:09 -143.463462 0.1323 BFGS: 179 16:47:10 -143.465981 0.1355 BFGS: 180 16:47:10 -143.468848 0.1407 BFGS: 181 16:47:11 -143.473683 0.1443 BFGS: 182 16:47:13 -143.478854 0.1481 BFGS: 183 16:47:14 -143.480986 0.1493 BFGS: 184 16:47:15 -143.485958 0.1474 BFGS: 185 16:47:16 -143.491423 0.1438 BFGS: 186 16:47:17 -143.492117 0.1387 BFGS: 187 16:47:18 -143.490210 0.1320 BFGS: 188 16:47:18 -143.494675 0.1287 BFGS: 189 16:47:19 -143.496716 0.1237 BFGS: 190 16:47:20 -143.500704 0.1174 BFGS: 191 16:47:21 -143.504472 0.1112 BFGS: 192 16:47:23 -143.504950 0.1040 BFGS: 193 16:47:24 -143.508046 0.0966 BFGS: 194 16:47:24 -143.508807 0.0904 BFGS: 195 16:47:25 -143.510166 0.0823 BFGS: 196 16:47:27 -143.513029 0.0936 BFGS: 197 16:47:28 -143.513402 0.0951 BFGS: 198 16:47:29 -143.514741 0.1047 BFGS: 199 16:47:29 -143.516866 0.1082 BFGS: 200 16:47:31 -143.520164 0.1142 BFGS: 201 16:47:32 -143.524763 0.1142 BFGS: 202 16:47:33 -143.528106 0.1129 BFGS: 203 16:47:34 -143.533487 0.1164 BFGS: 204 16:47:36 -143.535706 0.1182 BFGS: 205 16:47:36 -143.541284 0.1263 BFGS: 206 16:47:37 -143.540721 0.1325 BFGS: 207 16:47:38 -143.545335 0.1340 BFGS: 208 16:47:39 -143.553007 0.1368 BFGS: 209 16:47:41 -143.563067 0.1404 BFGS: 210 16:47:42 -143.572475 0.1378 BFGS: 211 16:47:42 -143.578793 0.1360 BFGS: 212 16:47:43 -143.584612 0.1244 BFGS: 213 16:47:44 -143.590714 0.1187 BFGS: 214 16:47:44 -143.591606 0.1162 BFGS: 215 16:47:45 -143.592054 0.1209 BFGS: 216 16:47:46 -143.597742 0.1233 BFGS: 217 16:47:48 -143.598624 0.1237 BFGS: 218 16:47:50 -143.601977 0.1231 BFGS: 219 16:47:51 -143.603999 0.1207 BFGS: 220 16:47:52 -143.607072 0.1171 BFGS: 221 16:47:53 -143.610146 0.1123 BFGS: 222 16:47:55 -143.613065 0.1071 BFGS: 223 16:47:56 -143.612472 0.1014 BFGS: 224 16:47:57 -143.615572 0.0997 BFGS: 225 16:47:58 -143.618002 0.1009 BFGS: 226 16:48:00 -143.621432 0.0959 BFGS: 227 16:48:02 -143.623930 0.0988 BFGS: 228 16:48:03 -143.626465 0.0933 BFGS: 229 16:48:04 -143.628139 0.0903 BFGS: 230 16:48:06 -143.631527 0.0861 BFGS: 231 16:48:08 -143.639895 0.0842 BFGS: 232 16:48:09 -143.642471 0.0838 BFGS: 233 16:48:10 -143.646349 0.0839 BFGS: 234 16:48:11 -143.645258 0.0839 BFGS: 235 16:48:12 -143.645587 0.0842 BFGS: 236 16:48:14 -143.643012 0.0827 BFGS: 237 16:48:15 -143.643782 0.0828 BFGS: 238 16:48:16 -143.644046 0.0813 BFGS: 239 16:48:17 -143.644135 0.0807 BFGS: 240 16:48:19 -143.646612 0.0784 BFGS: 241 16:48:21 -143.648968 0.0771 BFGS: 242 16:48:21 -143.655854 0.0763 BFGS: 243 16:48:22 -143.653627 0.0754 BFGS: 244 16:48:24 -143.652115 0.0785 BFGS: 245 16:48:25 -143.654788 0.0811 BFGS: 246 16:48:26 -143.664996 0.0804 BFGS: 247 16:48:27 -143.666242 0.0796 BFGS: 248 16:48:29 -143.674103 0.0742 BFGS: 249 16:48:31 -143.678021 0.0719 BFGS: 250 16:48:32 -143.688776 0.0790 BFGS: 251 16:48:33 -143.691195 0.0866 BFGS: 252 16:48:34 -143.693960 0.0696 BFGS: 253 16:48:36 -143.699221 0.0573 BFGS: 254 16:48:38 -143.697562 0.0486 BFGS: 255 16:48:39 -143.698673 0.0462 BFGS: 256 16:48:41 -143.699848 0.0533 BFGS: 257 16:48:43 -143.697802 0.0534 BFGS: 258 16:48:44 -143.694400 0.0517 BFGS: 259 16:48:44 -143.698153 0.0378 BFGS: 260 16:48:46 -143.702797 0.0386 BFGS: 261 16:48:48 -143.701003 0.0501 BFGS: 262 16:48:49 -143.695817 0.0470 BFGS: 263 16:48:50 -143.696229 0.0351 BFGS: 264 16:48:51 -143.700162 0.0290 BFGS: 265 16:48:53 -143.700839 0.0412 BFGS: 266 16:48:54 -143.706482 0.0311 BFGS: 267 16:48:55 -143.706931 0.0294 BFGS: 268 16:48:56 -143.707220 0.0300 BFGS: 269 16:48:58 -143.716636 0.0213 BFGS: 270 16:48:59 -143.715934 0.0339 BFGS: 271 16:49:00 -143.716139 0.0252 BFGS: 272 16:49:01 -143.708539 0.0168 BFGS: 273 16:49:01 -143.708654 0.0155 BFGS: 274 16:49:02 -143.708764 0.0138 BFGS: 275 16:49:03 -143.708896 0.0109 BFGS: 276 16:49:04 -143.713681 0.0139 BFGS: 277 16:49:05 -143.713675 0.0277 BFGS: 278 16:49:06 -143.713857 0.0160 BFGS: 279 16:49:07 -143.713915 0.0126 BFGS: 280 16:49:08 -143.714014 0.0101 BFGS: 281 16:49:09 -143.714066 0.0097 BFGS: 282 16:49:10 -143.714137 0.0109 BFGS: 283 16:49:11 -143.714205 0.0098 BFGS: 284 16:49:12 -143.721637 0.0096 BFGS: 285 16:49:13 -143.717275 0.0199 BFGS: 286 16:49:14 -143.717323 0.0147 BFGS: 287 16:49:15 -143.717376 0.0077 BFGS: 288 16:49:16 -143.717406 0.0076 BFGS: 289 16:49:17 -143.717438 0.0085 BFGS: 290 16:49:17 -143.717468 0.0093 BFGS: 291 16:49:18 -143.717512 0.0108 BFGS: 292 16:49:19 -143.717568 0.0107 BFGS: 293 16:49:20 -143.718790 0.0090 BFGS: 294 16:49:20 -143.718843 0.0097 BFGS: 295 16:49:20 -143.718868 0.0082 BFGS: 296 16:49:20 -143.718900 0.0056 BFGS: 297 16:49:21 -143.718915 0.0057 BFGS: 298 16:49:22 -143.718943 0.0076 BFGS: 299 16:49:23 -143.718966 0.0087 BFGS: 300 16:49:24 -143.718994 0.0077 BFGS: 301 16:49:25 -143.719021 0.0065 BFGS: 302 16:49:26 -143.719048 0.0069 BFGS: 303 16:49:27 -143.719071 0.0078 BFGS: 304 16:49:28 -143.719097 0.0078 BFGS: 305 16:49:29 -143.717647 0.0099 BFGS: 306 16:49:30 -143.717678 0.0097 BFGS: 307 16:49:31 -143.717688 0.0063 BFGS: 308 16:49:32 -143.717695 0.0050 BFGS: 309 16:49:33 -143.717699 0.0049 BFGS: 310 16:49:33 -143.717709 0.0058 BFGS: 311 16:49:34 -143.717717 0.0060 BFGS: 312 16:49:35 -143.717730 0.0061 BFGS: 313 16:49:35 -143.717746 0.0072 BFGS: 314 16:49:36 -143.718942 0.0071 BFGS: 315 16:49:38 -143.718974 0.0119 BFGS: 316 16:49:38 -143.718986 0.0093 BFGS: 317 16:49:39 -143.719002 0.0058 BFGS: 318 16:49:40 -143.719008 0.0047 BFGS: 319 16:49:41 -143.719019 0.0032 BFGS: 320 16:49:42 -143.719024 0.0028 BFGS: 321 16:49:43 -143.719030 0.0030 BFGS: 322 16:49:44 -143.719034 0.0030 BFGS: 323 16:49:45 -143.719038 0.0028 BFGS: 324 16:49:47 -143.719043 0.0027 BFGS: 325 16:49:48 -143.719048 0.0035 BFGS: 326 16:49:48 -143.719054 0.0040 BFGS: 327 16:49:49 -143.719059 0.0035 BFGS: 328 16:49:50 -143.719063 0.0024 BFGS: 329 16:49:51 -143.719065 0.0021 BFGS: 330 16:49:52 -143.719066 0.0020 BFGS: 331 16:49:53 -143.719067 0.0014 BFGS: 332 16:49:53 -143.719068 0.0010 BFGS: 333 16:49:54 -143.719069 0.0011 BFGS: 334 16:49:54 -143.719071 0.0019 BFGS: 335 16:49:55 -143.719073 0.0025 BFGS: 336 16:49:56 -143.719075 0.0024 BFGS: 337 16:49:57 -143.719076 0.0023 BFGS: 338 16:49:58 -143.719076 0.0022 BFGS: 339 16:49:58 -143.719076 0.0021 BFGS: 340 16:50:00 -143.719076 0.0015 BFGS: 341 16:50:01 -143.719076 0.0010 BFGS: 342 16:50:02 -143.719076 0.0006 BFGS: 343 16:50:03 -143.719077 0.0006 BFGS: 344 16:50:04 -143.719077 0.0007 BFGS: 345 16:50:05 -143.719078 0.0011 BFGS: 346 16:50:06 -143.719078 0.0013 BFGS: 347 16:50:07 -143.719079 0.0012 BFGS: 348 16:50:07 -143.719079 0.0010 BFGS: 349 16:50:09 -143.719079 0.0006 BFGS: 350 16:50:09 -143.719079 0.0005 BFGS: 351 16:50:10 -143.719079 0.0005 BFGS: 352 16:50:10 -143.719079 0.0004 BFGS: 353 16:50:11 -143.719079 0.0005 BFGS: 354 16:50:12 -143.719080 0.0005 BFGS: 355 16:50:13 -143.719080 0.0005 BFGS: 356 16:50:14 -143.719080 0.0005 BFGS: 357 16:50:15 -143.719080 0.0006 BFGS: 358 16:50:16 -143.719079 0.0010 BFGS: 359 16:50:17 -143.719079 0.0013 BFGS: 360 16:50:18 -143.719080 0.0013 BFGS: 361 16:50:20 -143.719080 0.0008 BFGS: 362 16:50:21 -143.719081 0.0004 BFGS: 363 16:50:22 -143.719081 0.0004 BFGS: 364 16:50:23 -143.719081 0.0004 BFGS: 365 16:50:24 -143.719082 0.0005 BFGS: 366 16:50:24 -143.719082 0.0009 BFGS: 367 16:50:26 -143.719082 0.0013 BFGS: 368 16:50:27 -143.719083 0.0015 BFGS: 369 16:50:28 -143.719083 0.0011 BFGS: 370 16:50:29 -143.719083 0.0005 BFGS: 371 16:50:30 -143.719083 0.0004 BFGS: 372 16:50:32 -143.719083 0.0003 BFGS: 373 16:50:33 -143.719083 0.0004 BFGS: 374 16:50:34 -143.719083 0.0005 BFGS: 375 16:50:34 -143.719083 0.0007 BFGS: 376 16:50:35 -143.719083 0.0008 BFGS: 377 16:50:35 -143.719084 0.0007 BFGS: 378 16:50:36 -143.719085 0.0006 BFGS: 379 16:50:37 -143.719085 0.0004 BFGS: 380 16:50:39 -143.719086 0.0003 BFGS: 381 16:50:39 -143.719086 0.0003 BFGS: 382 16:50:40 -143.719086 0.0004 BFGS: 383 16:50:41 -143.719086 0.0005 BFGS: 384 16:50:41 -143.719086 0.0007 BFGS: 385 16:50:42 -143.719087 0.0010 BFGS: 386 16:50:43 -143.719088 0.0010 BFGS: 387 16:50:43 -143.719088 0.0006 BFGS: 388 16:50:43 -143.719088 0.0002 BFGS: 389 16:50:44 -143.719088 0.0002 BFGS: 390 16:50:45 -143.719088 0.0001 BFGS: 391 16:50:46 -143.719088 0.0002 BFGS: 392 16:50:47 -143.719088 0.0003 BFGS: 393 16:50:48 -143.719088 0.0004 BFGS: 394 16:50:49 -143.719088 0.0004 BFGS: 395 16:50:49 -143.719088 0.0002 BFGS: 396 16:50:50 -143.719088 0.0001 BFGS: 397 16:50:51 -143.719088 0.0000 BFGS: 398 16:50:52 -143.719088 0.0000 BFGS: 399 16:50:53 -143.719088 0.0000 BFGS: 400 16:50:54 -143.719088 0.0001 BFGS: 401 16:50:54 -143.719088 0.0001 BFGS: 402 16:50:55 -143.719088 0.0001 BFGS: 403 16:50:57 -143.719088 0.0001 BFGS: 404 16:50:57 -143.719088 0.0000 BFGS: 405 16:50:59 -143.719088 0.0000 BFGS: 406 16:51:00 -143.719088 0.0000 BFGS: 407 16:51:00 -143.719088 0.0000 BFGS: 408 16:51:01 -143.719088 0.0000 BFGS: 409 16:51:03 -143.719088 0.0000 BFGS: 410 16:51:03 -143.719088 0.0000 BFGS: 411 16:51:04 -143.719088 0.0000 BFGS: 412 16:51:05 -143.719088 0.0000 BFGS: 413 16:51:06 -143.719088 0.0000 BFGS: 414 16:51:06 -143.719088 0.0000 BFGS: 415 16:51:07 -143.719088 0.0000 BFGS: 416 16:51:08 -143.719088 0.0000 BFGS: 417 16:51:08 -143.719088 0.0000 BFGS: 418 16:51:09 -143.719088 0.0000 BFGS: 419 16:51:10 -143.719088 0.0000 BFGS: 420 16:51:10 -143.719088 0.0000 BFGS: 421 16:51:11 -143.719088 0.0000 BFGS: 422 16:51:11 -143.719088 0.0000 BFGS: 423 16:51:12 -143.719088 0.0000 BFGS: 424 16:51:12 -143.719088 0.0000 BFGS: 425 16:51:13 -143.719088 0.0000 BFGS: 426 16:51:13 -143.719088 0.0000 Minimization converged after 426 steps. Maximum force component: 6.055133975809861e-09 eV/Angstrom Maximum stress component: 1.4389944581004308e-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 = [[0.25958023 0.98303034 0.90036899] [0.74041977 0.48303034 0.09963101] [0.98411258 0.23247024 0.22852727] [0.01588742 0.73247024 0.77147273] [0.94071264 0.00526459 0.02804267] [0.05928736 0.50526459 0.97195733] [0.12329244 0.77778162 0.20763026] [0.87670756 0.27778162 0.79236974] [0.27555523 0.62804956 0.388889 ] [0.72444477 0.12804956 0.611111 ] [0.52979409 0.97220628 0.40026259] [0.47020591 0.47220628 0.59973741] [0.3130318 0.11082578 0.33633378] [0.6869682 0.61082578 0.66366622] [0.50685576 0.01756306 0.06281765] [0.49314424 0.51756306 0.93718235] [0.67656356 0.91253358 0.91071692] [0.32343644 0.41253358 0.08928308] [0.81374254 0.80880617 0.33854075] [0.18625746 0.30880617 0.66145925] [0.0198017 0.79402687 0.48423125] [0.9801983 0.29402687 0.51576875] [0.3843252 0.93308167 0.6974605 ] [0.6156748 0.43308167 0.3025395 ] [0.24017218 0.93109207 0.7426002 ] [0.75982782 0.43109207 0.2573998 ] [0.8889451 0.91242945 0.46887868] [0.1110549 0.41242945 0.53112132] [0.61106706 0.84417798 0.04621709] [0.38893294 0.34417798 0.95378291] [0.44978633 0.17526511 0.40327608] [0.55021367 0.67526511 0.59672392] [0.27087991 0.73159327 0.24104291] [0.72912009 0.23159327 0.75895709] [0.05030539 0.14327774 0.10116189] [0.94969461 0.64327774 0.89883811]] cellpar = Cell([[6.813434475384838, 2.7056214265601632e-17, -0.28095701253239164], [1.2830666667734524e-17, 4.300926670364682, 5.3526090512849814e-17], [-0.17890166917306544, 1.078626756948016e-16, 6.342210847740037]]) forces = [[ 1.17919119e-09 1.90684984e-10 4.89331970e-09] [-1.17919119e-09 1.90684984e-10 -4.89331970e-09] [ 1.89017117e-09 1.06502282e-10 2.78313955e-09] [-1.89017117e-09 1.06502282e-10 -2.78313955e-09] [-2.89390530e-09 3.95539892e-10 2.86188390e-10] [ 2.89390530e-09 3.95539892e-10 -2.86188390e-10] [-1.51439990e-10 2.69998534e-09 -2.83946522e-09] [ 1.51439990e-10 2.69998534e-09 2.83946522e-09] [ 5.16572816e-09 -3.73536309e-10 2.66930074e-09] [-5.16572816e-09 -3.73536309e-10 -2.66930074e-09] [ 3.84488552e-09 -6.18179297e-10 5.46665282e-11] [-3.84488552e-09 -6.18179297e-10 -5.46665282e-11] [-3.80350556e-09 1.99985313e-09 -4.59187508e-10] [ 3.80350556e-09 1.99985313e-09 4.59187508e-10] [ 3.00477739e-09 -1.53989185e-09 -1.75418228e-09] [-3.00477739e-09 -1.53989185e-09 1.75418228e-09] [-1.80837348e-09 -3.80408010e-09 1.40994229e-09] [ 1.80837348e-09 -3.80408010e-09 -1.40994229e-09] [ 4.31022301e-09 6.05513398e-09 5.31621587e-09] [-4.31022301e-09 6.05513398e-09 -5.31621587e-09] [-2.65320344e-09 -3.44930411e-09 7.33752496e-10] [ 2.65320344e-09 -3.44930411e-09 -7.33752496e-10] [ 3.72459204e-09 -1.99142570e-09 -1.19664719e-09] [-3.72459204e-09 -1.99142570e-09 1.19664719e-09] [ 2.12383186e-09 -2.04191599e-09 -3.37161127e-09] [-2.12383186e-09 -2.04191599e-09 3.37161127e-09] [ 1.11221878e-09 1.48310552e-09 -2.07006550e-09] [-1.11221878e-09 1.48310552e-09 2.07006550e-09] [-2.85346841e-09 1.40118064e-10 2.35171120e-09] [ 2.85346841e-09 1.40118064e-10 -2.35171120e-09] [ 1.64551887e-09 1.19519433e-09 -8.46674561e-10] [-1.64551887e-09 1.19519433e-09 8.46674561e-10] [-5.24111222e-09 1.41910192e-09 1.38206818e-09] [ 5.24111222e-09 1.41910192e-09 -1.38206818e-09] [ 3.13698122e-09 -1.86689003e-09 -2.02956602e-09] [-3.13698122e-09 -1.86689003e-09 2.02956602e-09]] stress = [-3.32287200e-11 -1.43899446e-10 -1.28682551e-10 -3.59910709e-27 2.51037972e-11 5.09213237e-27] energy per atom = -3.963152542916048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0