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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 22:37:25 -125.989335 1.4603 BFGS: 1 22:37:25 -126.290184 0.6313 BFGS: 2 22:37:25 -126.427951 0.4921 BFGS: 3 22:37:25 -126.507631 0.3611 BFGS: 4 22:37:25 -126.560557 0.2519 BFGS: 5 22:37:25 -126.571532 0.2247 BFGS: 6 22:37:25 -126.584975 0.1942 BFGS: 7 22:37:25 -126.606390 0.2569 BFGS: 8 22:37:25 -126.648810 0.3796 BFGS: 9 22:37:25 -126.691627 0.4344 BFGS: 10 22:37:25 -126.736204 0.4353 BFGS: 11 22:37:25 -126.779297 0.4260 BFGS: 12 22:37:26 -126.814336 0.3582 BFGS: 13 22:37:26 -126.839984 0.2682 BFGS: 14 22:37:26 -126.856924 0.3233 BFGS: 15 22:37:26 -126.871806 0.3885 BFGS: 16 22:37:26 -126.887691 0.4313 BFGS: 17 22:37:26 -126.908407 0.4436 BFGS: 18 22:37:26 -126.932928 0.4198 BFGS: 19 22:37:26 -126.960780 0.3607 BFGS: 20 22:37:26 -126.991027 0.3233 BFGS: 21 22:37:26 -127.020591 0.3467 BFGS: 22 22:37:26 -127.039927 0.3867 BFGS: 23 22:37:26 -127.066823 0.3583 BFGS: 24 22:37:26 -127.099996 0.2789 BFGS: 25 22:37:26 -127.118378 0.1494 BFGS: 26 22:37:27 -127.128365 0.1532 BFGS: 27 22:37:27 -127.135511 0.1502 BFGS: 28 22:37:27 -127.142676 0.1521 BFGS: 29 22:37:27 -127.149346 0.1657 BFGS: 30 22:37:27 -127.156766 0.1895 BFGS: 31 22:37:27 -127.164054 0.1905 BFGS: 32 22:37:27 -127.172209 0.2086 BFGS: 33 22:37:27 -127.180270 0.2025 BFGS: 34 22:37:27 -127.189295 0.2168 BFGS: 35 22:37:27 -127.198230 0.2062 BFGS: 36 22:37:27 -127.208035 0.2171 BFGS: 37 22:37:27 -127.217984 0.2029 BFGS: 38 22:37:27 -127.228931 0.2096 BFGS: 39 22:37:27 -127.240054 0.1975 BFGS: 40 22:37:27 -127.252560 0.2124 BFGS: 41 22:37:27 -127.264832 0.2009 BFGS: 42 22:37:27 -127.278670 0.2010 BFGS: 43 22:37:27 -127.292264 0.1752 BFGS: 44 22:37:28 -127.307416 0.2047 BFGS: 45 22:37:28 -127.322370 0.2309 BFGS: 46 22:37:28 -127.335837 0.2459 BFGS: 47 22:37:28 -127.347363 0.2248 BFGS: 48 22:37:28 -127.377627 0.2479 BFGS: 49 22:37:28 -127.407516 0.2976 BFGS: 50 22:37:28 -127.435112 0.2814 BFGS: 51 22:37:28 -127.449912 0.2451 BFGS: 52 22:37:28 -127.461539 0.2300 BFGS: 53 22:37:28 -127.472378 0.2275 BFGS: 54 22:37:28 -127.482602 0.2222 BFGS: 55 22:37:28 -127.492364 0.2143 BFGS: 56 22:37:28 -127.501719 0.2045 BFGS: 57 22:37:28 -127.510684 0.1932 BFGS: 58 22:37:28 -127.519257 0.1807 BFGS: 59 22:37:28 -127.527344 0.1678 BFGS: 60 22:37:28 -127.535006 0.1547 BFGS: 61 22:37:28 -127.542392 0.1423 BFGS: 62 22:37:28 -127.549370 0.1313 BFGS: 63 22:37:28 -127.556063 0.1228 BFGS: 64 22:37:29 -127.562476 0.1187 BFGS: 65 22:37:29 -127.568671 0.1206 BFGS: 66 22:37:29 -127.574716 0.1223 BFGS: 67 22:37:29 -127.580715 0.1260 BFGS: 68 22:37:29 -127.586771 0.1352 BFGS: 69 22:37:29 -127.592988 0.1462 BFGS: 70 22:37:29 -127.599488 0.1577 BFGS: 71 22:37:29 -127.606373 0.1691 BFGS: 72 22:37:29 -127.613763 0.1793 BFGS: 73 22:37:29 -127.621734 0.1885 BFGS: 74 22:37:29 -127.630416 0.1946 BFGS: 75 22:37:29 -127.639828 0.1997 BFGS: 76 22:37:29 -127.650129 0.2075 BFGS: 77 22:37:29 -127.661140 0.2230 BFGS: 78 22:37:29 -127.672884 0.2314 BFGS: 79 22:37:29 -127.685697 0.2374 BFGS: 80 22:37:29 -127.699632 0.2216 BFGS: 81 22:37:29 -127.714682 0.3229 BFGS: 82 22:37:29 -127.719276 0.3392 BFGS: 83 22:37:29 -127.727702 0.1801 BFGS: 84 22:37:29 -127.734591 0.1905 BFGS: 85 22:37:30 -127.739586 0.1896 BFGS: 86 22:37:30 -127.744651 0.1407 BFGS: 87 22:37:30 -127.749032 0.0702 BFGS: 88 22:37:30 -127.751942 0.1055 BFGS: 89 22:37:30 -127.757428 0.1411 BFGS: 90 22:37:30 -127.761796 0.1462 BFGS: 91 22:37:30 -127.766001 0.1353 BFGS: 92 22:37:30 -127.770078 0.1186 BFGS: 93 22:37:30 -127.774050 0.1122 BFGS: 94 22:37:30 -127.777815 0.0991 BFGS: 95 22:37:30 -127.781389 0.0812 BFGS: 96 22:37:30 -127.784055 0.0708 BFGS: 97 22:37:30 -127.786519 0.0829 BFGS: 98 22:37:30 -127.789554 0.0690 BFGS: 99 22:37:30 -127.791590 0.0832 BFGS: 100 22:37:30 -127.794129 0.0758 BFGS: 101 22:37:30 -127.797809 0.1126 BFGS: 102 22:37:30 -127.802946 0.1670 BFGS: 103 22:37:30 -127.807080 0.1743 BFGS: 104 22:37:30 -127.810645 0.1609 BFGS: 105 22:37:30 -127.814212 0.1282 BFGS: 106 22:37:30 -127.817507 0.0934 BFGS: 107 22:37:31 -127.820483 0.0639 BFGS: 108 22:37:31 -127.822792 0.0550 BFGS: 109 22:37:31 -127.823883 0.0725 BFGS: 110 22:37:31 -127.826244 0.0774 BFGS: 111 22:37:31 -127.828145 0.0706 BFGS: 112 22:37:31 -127.830048 0.0719 BFGS: 113 22:37:31 -127.835193 0.1088 BFGS: 114 22:37:31 -127.841829 0.1607 BFGS: 115 22:37:31 -127.845800 0.1499 BFGS: 116 22:37:31 -127.849579 0.1348 BFGS: 117 22:37:31 -127.853233 0.1249 BFGS: 118 22:37:31 -127.856841 0.1128 BFGS: 119 22:37:31 -127.860086 0.0888 BFGS: 120 22:37:31 -127.862995 0.0940 BFGS: 121 22:37:31 -127.865021 0.0927 BFGS: 122 22:37:31 -127.866958 0.0807 BFGS: 123 22:37:31 -127.870419 0.1026 BFGS: 124 22:37:31 -127.872746 0.0786 BFGS: 125 22:37:31 -127.875511 0.0978 BFGS: 126 22:37:31 -127.882346 0.1366 BFGS: 127 22:37:31 -127.886368 0.1223 BFGS: 128 22:37:31 -127.889729 0.0873 BFGS: 129 22:37:32 -127.891483 0.0592 BFGS: 130 22:37:32 -127.892349 0.0510 BFGS: 131 22:37:32 -127.893370 0.0603 BFGS: 132 22:37:32 -127.894291 0.0607 BFGS: 133 22:37:32 -127.895855 0.0612 BFGS: 134 22:37:32 -127.898157 0.1005 BFGS: 135 22:37:32 -127.901424 0.1299 BFGS: 136 22:37:32 -127.904032 0.1195 BFGS: 137 22:37:32 -127.906083 0.0763 BFGS: 138 22:37:32 -127.907331 0.0571 BFGS: 139 22:37:32 -127.908072 0.0664 BFGS: 140 22:37:32 -127.909135 0.0660 BFGS: 141 22:37:32 -127.910210 0.0942 BFGS: 142 22:37:32 -127.911778 0.0624 BFGS: 143 22:37:32 -127.914120 0.0739 BFGS: 144 22:37:32 -127.916727 0.1452 BFGS: 145 22:37:32 -127.919605 0.1297 BFGS: 146 22:37:32 -127.922192 0.1975 BFGS: 147 22:37:32 -127.923389 0.1592 BFGS: 148 22:37:32 -127.925039 0.0423 BFGS: 149 22:37:32 -127.925754 0.0624 BFGS: 150 22:37:32 -127.926197 0.0467 BFGS: 151 22:37:32 -127.927481 0.0905 BFGS: 152 22:37:33 -127.929235 0.1330 BFGS: 153 22:37:33 -127.931994 0.1696 BFGS: 154 22:37:33 -127.934740 0.1398 BFGS: 155 22:37:33 -127.937336 0.0931 BFGS: 156 22:37:33 -127.939426 0.0542 BFGS: 157 22:37:33 -127.941013 0.0560 BFGS: 158 22:37:33 -127.942742 0.0662 BFGS: 159 22:37:33 -127.944363 0.0542 BFGS: 160 22:37:33 -127.945623 0.0514 BFGS: 161 22:37:33 -127.947360 0.1240 BFGS: 162 22:37:33 -127.948700 0.0710 BFGS: 163 22:37:33 -127.950769 0.0815 BFGS: 164 22:37:33 -127.953470 0.1197 BFGS: 165 22:37:33 -127.955557 0.1116 BFGS: 166 22:37:33 -127.957234 0.0869 BFGS: 167 22:37:33 -127.958564 0.0590 BFGS: 168 22:37:33 -127.959492 0.0505 BFGS: 169 22:37:33 -127.959962 0.0278 BFGS: 170 22:37:33 -127.960234 0.0247 BFGS: 171 22:37:33 -127.960404 0.0258 BFGS: 172 22:37:33 -127.960562 0.0330 BFGS: 173 22:37:33 -127.960761 0.0284 BFGS: 174 22:37:34 -127.960986 0.0247 BFGS: 175 22:37:34 -127.961262 0.0270 BFGS: 176 22:37:34 -127.961635 0.0471 BFGS: 177 22:37:34 -127.962117 0.0548 BFGS: 178 22:37:34 -127.962600 0.0401 BFGS: 179 22:37:34 -127.962867 0.0237 BFGS: 180 22:37:34 -127.963015 0.0293 BFGS: 181 22:37:34 -127.963105 0.0189 BFGS: 182 22:37:34 -127.963240 0.0225 BFGS: 183 22:37:34 -127.963410 0.0266 BFGS: 184 22:37:34 -127.963550 0.0264 BFGS: 185 22:37:34 -127.963680 0.0328 BFGS: 186 22:37:34 -127.963824 0.0336 BFGS: 187 22:37:34 -127.964054 0.0361 BFGS: 188 22:37:34 -127.964375 0.0360 BFGS: 189 22:37:34 -127.964608 0.0213 BFGS: 190 22:37:34 -127.964692 0.0134 BFGS: 191 22:37:34 -127.964734 0.0136 BFGS: 192 22:37:34 -127.964800 0.0214 BFGS: 193 22:37:34 -127.964928 0.0277 BFGS: 194 22:37:34 -127.965147 0.0314 BFGS: 195 22:37:34 -127.965392 0.0210 BFGS: 196 22:37:35 -127.965556 0.0095 BFGS: 197 22:37:35 -127.965608 0.0088 BFGS: 198 22:37:35 -127.965636 0.0091 BFGS: 199 22:37:35 -127.965675 0.0101 BFGS: 200 22:37:35 -127.965748 0.0105 BFGS: 201 22:37:35 -127.965884 0.0139 BFGS: 202 22:37:35 -127.966099 0.0178 BFGS: 203 22:37:35 -127.966310 0.0186 BFGS: 204 22:37:35 -127.966428 0.0101 BFGS: 205 22:37:35 -127.966464 0.0065 BFGS: 206 22:37:35 -127.966482 0.0065 BFGS: 207 22:37:35 -127.966517 0.0117 BFGS: 208 22:37:35 -127.966593 0.0184 BFGS: 209 22:37:35 -127.966737 0.0248 BFGS: 210 22:37:35 -127.966935 0.0233 BFGS: 211 22:37:35 -127.967080 0.0150 BFGS: 212 22:37:35 -127.967131 0.0123 BFGS: 213 22:37:35 -127.967151 0.0099 BFGS: 214 22:37:35 -127.967172 0.0103 BFGS: 215 22:37:35 -127.967276 0.0169 BFGS: 216 22:37:35 -127.967435 0.0228 BFGS: 217 22:37:35 -127.967664 0.0198 BFGS: 218 22:37:35 -127.967833 0.0108 BFGS: 219 22:37:36 -127.967913 0.0078 BFGS: 220 22:37:36 -127.967942 0.0083 BFGS: 221 22:37:36 -127.967975 0.0081 BFGS: 222 22:37:36 -127.968030 0.0085 BFGS: 223 22:37:36 -127.968129 0.0114 BFGS: 224 22:37:36 -127.968275 0.0140 BFGS: 225 22:37:36 -127.968414 0.0118 BFGS: 226 22:37:36 -127.968474 0.0069 BFGS: 227 22:37:36 -127.968486 0.0062 BFGS: 228 22:37:36 -127.968490 0.0062 BFGS: 229 22:37:36 -127.968505 0.0081 BFGS: 230 22:37:36 -127.968543 0.0140 BFGS: 231 22:37:36 -127.968641 0.0219 BFGS: 232 22:37:36 -127.968836 0.0277 BFGS: 233 22:37:36 -127.969103 0.0248 BFGS: 234 22:37:36 -127.969292 0.0174 BFGS: 235 22:37:36 -127.969360 0.0101 BFGS: 236 22:37:36 -127.969384 0.0077 BFGS: 237 22:37:36 -127.969418 0.0102 BFGS: 238 22:37:36 -127.969494 0.0173 BFGS: 239 22:37:36 -127.969662 0.0273 BFGS: 240 22:37:36 -127.970007 0.0435 BFGS: 241 22:37:37 -127.970361 0.0495 BFGS: 242 22:37:37 -127.970707 0.0482 BFGS: 243 22:37:37 -127.971023 0.0411 BFGS: 244 22:37:37 -127.971269 0.0293 BFGS: 245 22:37:37 -127.971408 0.0126 BFGS: 246 22:37:37 -127.971438 0.0093 BFGS: 247 22:37:37 -127.971465 0.0111 BFGS: 248 22:37:37 -127.971539 0.0185 BFGS: 249 22:37:37 -127.971680 0.0280 BFGS: 250 22:37:37 -127.971984 0.0423 BFGS: 251 22:37:37 -127.972322 0.0449 BFGS: 252 22:37:37 -127.972645 0.0392 BFGS: 253 22:37:37 -127.972921 0.0276 BFGS: 254 22:37:37 -127.973102 0.0111 BFGS: 255 22:37:37 -127.973153 0.0076 BFGS: 256 22:37:37 -127.973178 0.0077 BFGS: 257 22:37:37 -127.973254 0.0106 BFGS: 258 22:37:37 -127.973368 0.0164 BFGS: 259 22:37:37 -127.973610 0.0227 BFGS: 260 22:37:37 -127.973911 0.0232 BFGS: 261 22:37:37 -127.974185 0.0175 BFGS: 262 22:37:37 -127.974331 0.0105 BFGS: 263 22:37:38 -127.974344 0.0080 BFGS: 264 22:37:38 -127.974354 0.0075 BFGS: 265 22:37:38 -127.974362 0.0079 BFGS: 266 22:37:38 -127.974398 0.0119 BFGS: 267 22:37:38 -127.974471 0.0235 BFGS: 268 22:37:38 -127.974612 0.0300 BFGS: 269 22:37:38 -127.974769 0.0246 BFGS: 270 22:37:38 -127.974854 0.0090 BFGS: 271 22:37:38 -127.974876 0.0067 BFGS: 272 22:37:38 -127.974892 0.0063 BFGS: 273 22:37:38 -127.974913 0.0094 BFGS: 274 22:37:38 -127.974961 0.0161 BFGS: 275 22:37:38 -127.975050 0.0232 BFGS: 276 22:37:38 -127.975186 0.0258 BFGS: 277 22:37:38 -127.975308 0.0181 BFGS: 278 22:37:38 -127.975361 0.0052 BFGS: 279 22:37:38 -127.975373 0.0046 BFGS: 280 22:37:38 -127.975380 0.0045 BFGS: 281 22:37:38 -127.975392 0.0044 BFGS: 282 22:37:38 -127.975418 0.0062 BFGS: 283 22:37:38 -127.975475 0.0095 BFGS: 284 22:37:38 -127.975579 0.0151 BFGS: 285 22:37:39 -127.975708 0.0146 BFGS: 286 22:37:39 -127.975789 0.0105 BFGS: 287 22:37:39 -127.975810 0.0072 BFGS: 288 22:37:39 -127.975816 0.0078 BFGS: 289 22:37:39 -127.975824 0.0084 BFGS: 290 22:37:39 -127.975849 0.0101 BFGS: 291 22:37:39 -127.975910 0.0128 BFGS: 292 22:37:39 -127.976044 0.0174 BFGS: 293 22:37:39 -127.976258 0.0195 BFGS: 294 22:37:39 -127.976460 0.0153 BFGS: 295 22:37:39 -127.976558 0.0054 BFGS: 296 22:37:39 -127.976581 0.0050 BFGS: 297 22:37:39 -127.976592 0.0050 BFGS: 298 22:37:39 -127.976616 0.0052 BFGS: 299 22:37:39 -127.976664 0.0090 BFGS: 300 22:37:39 -127.976762 0.0129 BFGS: 301 22:37:39 -127.976917 0.0162 BFGS: 302 22:37:39 -127.977061 0.0132 BFGS: 303 22:37:39 -127.977128 0.0074 BFGS: 304 22:37:39 -127.977138 0.0046 BFGS: 305 22:37:39 -127.977143 0.0046 BFGS: 306 22:37:39 -127.977144 0.0044 BFGS: 307 22:37:40 -127.977153 0.0056 BFGS: 308 22:37:40 -127.977171 0.0112 BFGS: 309 22:37:40 -127.977215 0.0159 BFGS: 310 22:37:40 -127.977281 0.0179 BFGS: 311 22:37:40 -127.977350 0.0125 BFGS: 312 22:37:40 -127.977378 0.0045 BFGS: 313 22:37:40 -127.977390 0.0030 BFGS: 314 22:37:40 -127.977392 0.0029 BFGS: 315 22:37:40 -127.977396 0.0042 BFGS: 316 22:37:40 -127.977410 0.0094 BFGS: 317 22:37:40 -127.977440 0.0117 BFGS: 318 22:37:40 -127.977509 0.0187 BFGS: 319 22:37:40 -127.977601 0.0142 BFGS: 320 22:37:40 -127.977678 0.0113 BFGS: 321 22:37:40 -127.977703 0.0030 BFGS: 322 22:37:40 -127.977711 0.0030 BFGS: 323 22:37:40 -127.977713 0.0029 BFGS: 324 22:37:40 -127.977719 0.0032 BFGS: 325 22:37:40 -127.977731 0.0059 BFGS: 326 22:37:40 -127.977761 0.0105 BFGS: 327 22:37:40 -127.977819 0.0166 BFGS: 328 22:37:40 -127.977909 0.0197 BFGS: 329 22:37:40 -127.977987 0.0141 BFGS: 330 22:37:41 -127.978029 0.0063 BFGS: 331 22:37:41 -127.978036 0.0058 BFGS: 332 22:37:41 -127.978039 0.0051 BFGS: 333 22:37:41 -127.978046 0.0048 BFGS: 334 22:37:41 -127.978071 0.0072 BFGS: 335 22:37:41 -127.978107 0.0086 BFGS: 336 22:37:41 -127.978207 0.0091 BFGS: 337 22:37:41 -127.978253 0.0048 BFGS: 338 22:37:41 -127.978278 0.0019 BFGS: 339 22:37:41 -127.978281 0.0015 BFGS: 340 22:37:41 -127.978282 0.0015 BFGS: 341 22:37:41 -127.978283 0.0015 BFGS: 342 22:37:41 -127.978286 0.0018 BFGS: 343 22:37:41 -127.978288 0.0027 BFGS: 344 22:37:41 -127.978294 0.0041 BFGS: 345 22:37:41 -127.978304 0.0057 BFGS: 346 22:37:41 -127.978325 0.0077 BFGS: 347 22:37:41 -127.978356 0.0108 BFGS: 348 22:37:41 -127.978398 0.0112 BFGS: 349 22:37:41 -127.978431 0.0080 BFGS: 350 22:37:41 -127.978447 0.0050 BFGS: 351 22:37:41 -127.978452 0.0036 BFGS: 352 22:37:42 -127.978456 0.0026 BFGS: 353 22:37:42 -127.978461 0.0022 BFGS: 354 22:37:42 -127.978467 0.0044 BFGS: 355 22:37:42 -127.978480 0.0084 BFGS: 356 22:37:42 -127.978506 0.0132 BFGS: 357 22:37:42 -127.978560 0.0188 BFGS: 358 22:37:42 -127.978641 0.0217 BFGS: 359 22:37:42 -127.978729 0.0187 BFGS: 360 22:37:42 -127.978800 0.0082 BFGS: 361 22:37:42 -127.978812 0.0024 BFGS: 362 22:37:42 -127.978813 0.0019 BFGS: 363 22:37:42 -127.978813 0.0018 BFGS: 364 22:37:42 -127.978814 0.0018 BFGS: 365 22:37:42 -127.978816 0.0021 BFGS: 366 22:37:42 -127.978825 0.0034 BFGS: 367 22:37:42 -127.978839 0.0045 BFGS: 368 22:37:42 -127.978857 0.0036 BFGS: 369 22:37:42 -127.978867 0.0019 BFGS: 370 22:37:42 -127.978869 0.0013 BFGS: 371 22:37:42 -127.978869 0.0013 BFGS: 372 22:37:42 -127.978869 0.0013 BFGS: 373 22:37:42 -127.978869 0.0013 BFGS: 374 22:37:42 -127.978869 0.0015 BFGS: 375 22:37:43 -127.978872 0.0021 BFGS: 376 22:37:43 -127.978877 0.0029 BFGS: 377 22:37:43 -127.978887 0.0026 BFGS: 378 22:37:43 -127.978895 0.0014 BFGS: 379 22:37:43 -127.978898 0.0010 BFGS: 380 22:37:43 -127.978899 0.0010 BFGS: 381 22:37:43 -127.978900 0.0010 BFGS: 382 22:37:43 -127.978902 0.0013 BFGS: 383 22:37:43 -127.978906 0.0023 BFGS: 384 22:37:43 -127.978913 0.0040 BFGS: 385 22:37:43 -127.978928 0.0062 BFGS: 386 22:37:43 -127.978957 0.0091 BFGS: 387 22:37:43 -127.979005 0.0109 BFGS: 388 22:37:43 -127.979054 0.0098 BFGS: 389 22:37:43 -127.979090 0.0054 BFGS: 390 22:37:43 -127.979094 0.0024 BFGS: 391 22:37:43 -127.979091 0.0010 BFGS: 392 22:37:43 -127.979091 0.0009 BFGS: 393 22:37:43 -127.979091 0.0009 BFGS: 394 22:37:43 -127.979091 0.0009 BFGS: 395 22:37:43 -127.979091 0.0017 BFGS: 396 22:37:43 -127.979094 0.0026 BFGS: 397 22:37:44 -127.979097 0.0030 BFGS: 398 22:37:44 -127.979101 0.0021 BFGS: 399 22:37:44 -127.979102 0.0009 BFGS: 400 22:37:44 -127.979103 0.0002 BFGS: 401 22:37:44 -127.979103 0.0000 BFGS: 402 22:37:44 -127.979103 0.0000 BFGS: 403 22:37:44 -127.979103 0.0000 BFGS: 404 22:37:44 -127.979103 0.0000 BFGS: 405 22:37:44 -127.979103 0.0000 BFGS: 406 22:37:44 -127.979103 0.0000 BFGS: 407 22:37:44 -127.979103 0.0000 BFGS: 408 22:37:44 -127.979103 0.0000 BFGS: 409 22:37:44 -127.979103 0.0000 Minimization converged after 409 steps. Maximum force component: 4.25807988978715e-09 eV/Angstrom Maximum stress component: 1.7633407761315332e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.35702116 0.14569417 0.8709475 ] [0.64297884 0.64569417 0.1290525 ] [0.87000107 0.23548886 0.14847539] [0.12999893 0.73548886 0.85152461] [0.94513005 0.99022941 0.03495606] [0.05486995 0.49022941 0.96504394] [0.10581929 0.85654311 0.24799594] [0.89418071 0.35654311 0.75200406] [0.14669451 0.60055337 0.37157469] [0.85330549 0.10055337 0.62842531] [0.50511503 0.93617017 0.44439675] [0.49488497 0.43617017 0.55560325] [0.37001707 0.02172239 0.34030708] [0.62998293 0.52172239 0.65969292] [0.57715145 0.17279248 0.01480413] [0.42284855 0.67279248 0.98519587] [0.66762719 0.04327728 0.8673484 ] [0.33237281 0.54327728 0.1326516 ] [0.83047126 0.70541493 0.368276 ] [0.16952874 0.20541493 0.631724 ] [0.9222424 0.57711238 0.51157494] [0.0777576 0.07711238 0.48842506] [0.3944431 0.89465717 0.7415851 ] [0.6055569 0.39465717 0.2584149 ] [0.31671411 0.00226215 0.79615171] [0.68328589 0.50226215 0.20384829] [0.89939888 0.75637375 0.45044499] [0.10060112 0.25637375 0.54955501] [0.60096092 0.99246401 0.95418071] [0.39903908 0.49246401 0.04581929] [0.46207819 0.09282551 0.37943092] [0.53792181 0.59282551 0.62056908] [0.18504982 0.7502199 0.29762816] [0.81495018 0.2502199 0.70237184] [0.96056798 0.13967436 0.1180705 ] [0.03943202 0.63967436 0.8819295 ]] cellpar = Cell([[9.232864464182544, 9.395210449438338e-19, 0.010539126578294037], [5.434157804987919e-19, 4.436588021049163, -1.346701579803813e-17], [0.12380085326757911, -2.895947603667752e-17, 8.318500018410795]]) forces = [[-9.64508276e-10 -2.09298591e-10 -6.04221075e-10] [ 9.64508276e-10 -2.09298591e-10 6.04221075e-10] [-3.17975795e-10 1.30837765e-10 -3.72650077e-10] [ 3.17975795e-10 1.30837765e-10 3.72650077e-10] [-5.93454659e-10 -7.41059720e-10 -1.00706929e-09] [ 5.93454659e-10 -7.41059720e-10 1.00706929e-09] [ 4.10255224e-10 3.06192570e-10 3.23919518e-10] [-4.10255224e-10 3.06192570e-10 -3.23919518e-10] [ 1.21494519e-09 2.03769932e-09 -1.97447045e-09] [-1.21494519e-09 2.03769932e-09 1.97447045e-09] [-1.76262307e-09 3.20352358e-09 -1.75777704e-09] [ 1.76262307e-09 3.20352358e-09 1.75777704e-09] [-2.37426698e-09 -1.34807423e-09 -9.37985785e-10] [ 2.37426698e-09 -1.34807423e-09 9.37985785e-10] [-7.86374737e-10 1.32672635e-09 1.54475566e-09] [ 7.86374737e-10 1.32672635e-09 -1.54475566e-09] [-4.57572669e-10 -4.64192756e-10 -7.34202333e-11] [ 4.57572669e-10 -4.64192756e-10 7.34202333e-11] [-2.49569275e-10 1.90921393e-10 4.48708763e-10] [ 2.49569275e-10 1.90921393e-10 -4.48708763e-10] [ 2.97803206e-10 5.45363798e-11 1.87708399e-10] [-2.97803206e-10 5.45363798e-11 -1.87708399e-10] [ 1.77407952e-09 -2.02447862e-09 -2.27188872e-09] [-1.77407952e-09 -2.02447862e-09 2.27188872e-09] [-1.58564520e-09 2.14548607e-09 2.66949058e-09] [ 1.58564520e-09 2.14548607e-09 -2.66949058e-09] [ 2.56935248e-10 -1.73936628e-11 -4.37942413e-10] [-2.56935248e-10 -1.73936628e-11 4.37942413e-10] [ 1.24681714e-09 -9.21998786e-10 -1.84442662e-09] [-1.24681714e-09 -9.21998786e-10 1.84442662e-09] [ 4.25807989e-09 -1.84045415e-09 3.07522825e-09] [-4.25807989e-09 -1.84045415e-09 -3.07522825e-09] [-1.89093658e-09 -2.42902239e-09 1.21905003e-09] [ 1.89093658e-09 -2.42902239e-09 -1.21905003e-09] [ 5.93279747e-10 6.00050315e-10 2.40591395e-09] [-5.93279747e-10 6.00050315e-10 -2.40591395e-09]] stress = [ 1.37438537e-12 1.76334078e-11 7.85826794e-12 4.00575797e-31 -3.35713200e-12 3.33276625e-31] energy per atom = -3.519281218724471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0