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_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_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 16:31:27 -120.334743 10.474634 BFGS: 1 16:31:28 -123.522622 1.258294 BFGS: 2 16:31:28 -123.697441 0.721815 BFGS: 3 16:31:28 -123.751511 0.442749 BFGS: 4 16:31:29 -123.795218 0.320706 BFGS: 5 16:31:29 -123.813408 0.298815 BFGS: 6 16:31:30 -123.839145 0.407932 BFGS: 7 16:31:31 -123.873509 0.527628 BFGS: 8 16:31:32 -123.918892 0.541173 BFGS: 9 16:31:32 -123.965776 1.063178 BFGS: 10 16:31:33 -124.019227 0.713700 BFGS: 11 16:31:33 -124.064242 0.572209 BFGS: 12 16:31:34 -124.108377 0.471108 BFGS: 13 16:31:34 -124.148879 0.841710 BFGS: 14 16:31:35 -124.195296 0.591813 BFGS: 15 16:31:36 -124.245583 0.479066 BFGS: 16 16:31:36 -124.284579 0.416295 BFGS: 17 16:31:37 -124.316915 0.469488 BFGS: 18 16:31:38 -124.349039 0.500558 BFGS: 19 16:31:39 -124.381092 0.520853 BFGS: 20 16:31:40 -124.413188 0.544013 BFGS: 21 16:31:40 -124.445897 0.584167 BFGS: 22 16:31:41 -124.477662 0.674287 BFGS: 23 16:31:42 -124.510333 0.749296 BFGS: 24 16:31:43 -124.542167 0.808854 BFGS: 25 16:31:44 -124.573695 0.850612 BFGS: 26 16:31:45 -124.605152 0.879366 BFGS: 27 16:31:46 -124.636350 0.895831 BFGS: 28 16:31:47 -124.667194 0.905118 BFGS: 29 16:31:47 -124.697147 0.945210 BFGS: 30 16:31:48 -124.724033 0.906602 BFGS: 31 16:31:48 -124.752984 0.869011 BFGS: 32 16:31:48 -124.779824 0.849522 BFGS: 33 16:31:48 -124.806765 0.818278 BFGS: 34 16:31:48 -124.834472 0.789918 BFGS: 35 16:31:48 -124.862383 0.757720 BFGS: 36 16:31:49 -124.890174 0.728865 BFGS: 37 16:31:49 -124.915436 0.710517 BFGS: 38 16:31:49 -124.940744 0.685655 BFGS: 39 16:31:49 -124.966175 0.655152 BFGS: 40 16:31:49 -124.992170 0.622279 BFGS: 41 16:31:49 -125.017643 0.588205 BFGS: 42 16:31:49 -125.042780 0.554197 BFGS: 43 16:31:49 -125.067656 0.525900 BFGS: 44 16:31:49 -125.092190 0.491763 BFGS: 45 16:31:50 -125.115728 0.461647 BFGS: 46 16:31:50 -125.139430 0.431918 BFGS: 47 16:31:50 -125.161801 0.403892 BFGS: 48 16:31:50 -125.184847 0.376585 BFGS: 49 16:31:50 -125.205843 0.356901 BFGS: 50 16:31:50 -125.228147 0.374629 BFGS: 51 16:31:50 -125.248152 0.390723 BFGS: 52 16:31:51 -125.268844 0.410534 BFGS: 53 16:31:51 -125.287077 0.425222 BFGS: 54 16:31:52 -125.306660 0.440424 BFGS: 55 16:31:53 -125.325799 0.451556 BFGS: 56 16:31:54 -125.343423 0.463650 BFGS: 57 16:31:54 -125.361920 0.470540 BFGS: 58 16:31:55 -125.379820 0.478701 BFGS: 59 16:31:56 -125.397738 0.481478 BFGS: 60 16:31:57 -125.414756 0.486018 BFGS: 61 16:31:58 -125.432092 0.484872 BFGS: 62 16:31:59 -125.448338 0.485916 BFGS: 63 16:32:00 -125.465044 0.481811 BFGS: 64 16:32:01 -125.480603 0.480195 BFGS: 65 16:32:02 -125.496846 0.472352 BFGS: 66 16:32:02 -125.511479 0.470674 BFGS: 67 16:32:03 -125.526835 0.458463 BFGS: 68 16:32:04 -125.540885 0.454331 BFGS: 69 16:32:04 -125.554378 0.452333 BFGS: 70 16:32:05 -125.568482 0.441517 BFGS: 71 16:32:05 -125.582824 0.434358 BFGS: 72 16:32:05 -125.596809 0.417016 BFGS: 73 16:32:06 -125.610808 0.416105 BFGS: 74 16:32:07 -125.624612 0.389467 BFGS: 75 16:32:07 -125.638348 0.390697 BFGS: 76 16:32:08 -125.651974 0.365613 BFGS: 77 16:32:08 -125.665720 0.358602 BFGS: 78 16:32:09 -125.679195 0.340385 BFGS: 79 16:32:11 -125.693315 0.349655 BFGS: 80 16:32:12 -125.706282 0.329053 BFGS: 81 16:32:13 -125.721055 0.349037 BFGS: 82 16:32:14 -125.733574 0.321811 BFGS: 83 16:32:16 -125.748142 0.330575 BFGS: 84 16:32:16 -125.761326 0.311887 BFGS: 85 16:32:18 -125.775977 0.312518 BFGS: 86 16:32:19 -125.789782 0.294633 BFGS: 87 16:32:19 -125.804995 0.292828 BFGS: 88 16:32:20 -125.819231 0.269973 BFGS: 89 16:32:20 -125.835157 0.269883 BFGS: 90 16:32:21 -125.849276 0.229199 BFGS: 91 16:32:22 -125.867222 0.306469 BFGS: 92 16:32:22 -125.878705 0.242040 BFGS: 93 16:32:23 -125.896952 0.447768 BFGS: 94 16:32:23 -125.917532 0.307670 BFGS: 95 16:32:24 -125.946448 0.238401 BFGS: 96 16:32:25 -125.966701 0.277617 BFGS: 97 16:32:25 -125.984162 0.264581 BFGS: 98 16:32:26 -125.997697 0.270336 BFGS: 99 16:32:26 -126.010375 0.286158 BFGS: 100 16:32:26 -126.020135 0.345738 BFGS: 101 16:32:26 -126.031449 0.330733 BFGS: 102 16:32:27 -126.045705 0.244431 BFGS: 103 16:32:28 -126.064396 0.399987 BFGS: 104 16:32:28 -126.096252 0.629677 BFGS: 105 16:32:29 -126.121142 0.602076 BFGS: 106 16:32:30 -126.139326 0.560381 BFGS: 107 16:32:30 -126.157706 0.558224 BFGS: 108 16:32:31 -126.174063 0.485683 BFGS: 109 16:32:32 -126.189092 0.465427 BFGS: 110 16:32:33 -126.203671 0.323672 BFGS: 111 16:32:33 -126.214288 0.463586 BFGS: 112 16:32:34 -126.227200 0.399649 BFGS: 113 16:32:35 -126.237171 0.445279 BFGS: 114 16:32:36 -126.249194 0.317149 BFGS: 115 16:32:37 -126.258442 0.298683 BFGS: 116 16:32:37 -126.270347 0.241648 BFGS: 117 16:32:38 -126.277227 0.168477 BFGS: 118 16:32:38 -126.286652 0.170445 BFGS: 119 16:32:39 -126.291659 0.316218 BFGS: 120 16:32:39 -126.303393 0.169577 BFGS: 121 16:32:40 -126.315498 0.257462 BFGS: 122 16:32:41 -126.325344 0.258285 BFGS: 123 16:32:41 -126.340360 0.411073 BFGS: 124 16:32:42 -126.345736 0.378586 BFGS: 125 16:32:42 -126.355810 0.310273 BFGS: 126 16:32:43 -126.369594 0.324411 BFGS: 127 16:32:43 -126.371232 0.711668 BFGS: 128 16:32:44 -126.384770 0.787276 BFGS: 129 16:32:45 -126.392208 0.471789 BFGS: 130 16:32:45 -126.401789 0.348440 BFGS: 131 16:32:46 -126.413509 0.227518 BFGS: 132 16:32:46 -126.422170 0.549188 BFGS: 133 16:32:47 -126.433600 0.326949 BFGS: 134 16:32:47 -126.450215 0.487026 BFGS: 135 16:32:48 -126.458925 0.400684 BFGS: 136 16:32:49 -126.464658 0.244290 BFGS: 137 16:32:50 -126.470990 0.259646 BFGS: 138 16:32:51 -126.475253 0.234803 BFGS: 139 16:32:51 -126.480416 0.206784 BFGS: 140 16:32:52 -126.487115 0.202725 BFGS: 141 16:32:53 -126.496976 0.245277 BFGS: 142 16:32:54 -126.503530 0.522704 BFGS: 143 16:32:55 -126.506908 0.393127 BFGS: 144 16:32:56 -126.512896 0.290296 BFGS: 145 16:32:57 -126.516395 0.212583 BFGS: 146 16:32:58 -126.523047 0.295536 BFGS: 147 16:32:59 -126.528873 0.283191 BFGS: 148 16:33:00 -126.532727 0.245670 BFGS: 149 16:33:01 -126.537342 0.379686 BFGS: 150 16:33:02 -126.541617 0.344914 BFGS: 151 16:33:03 -126.546410 0.335729 BFGS: 152 16:33:04 -126.550667 0.291790 BFGS: 153 16:33:05 -126.556125 0.233123 BFGS: 154 16:33:06 -126.560310 0.218344 BFGS: 155 16:33:07 -126.565191 0.155022 BFGS: 156 16:33:08 -126.569283 0.160959 BFGS: 157 16:33:08 -126.573462 0.103567 BFGS: 158 16:33:08 -126.576363 0.130328 BFGS: 159 16:33:08 -126.579350 0.083383 BFGS: 160 16:33:09 -126.581088 0.117215 BFGS: 161 16:33:09 -126.582972 0.116718 BFGS: 162 16:33:10 -126.584389 0.104466 BFGS: 163 16:33:10 -126.587038 0.177833 BFGS: 164 16:33:11 -126.590023 0.138606 BFGS: 165 16:33:12 -126.594587 0.296307 BFGS: 166 16:33:13 -126.594514 0.873706 BFGS: 167 16:33:14 -126.601345 0.273967 BFGS: 168 16:33:15 -126.603463 0.301440 BFGS: 169 16:33:17 -126.606629 0.357268 BFGS: 170 16:33:17 -126.611490 0.171762 BFGS: 171 16:33:18 -126.615283 0.187481 BFGS: 172 16:33:19 -126.616776 0.142455 BFGS: 173 16:33:19 -126.618053 0.196931 BFGS: 174 16:33:19 -126.619139 0.118989 BFGS: 175 16:33:20 -126.621053 0.122223 BFGS: 176 16:33:20 -126.623352 0.183071 BFGS: 177 16:33:21 -126.626370 0.263091 BFGS: 178 16:33:21 -126.630740 0.262715 BFGS: 179 16:33:21 -126.638089 0.257284 BFGS: 180 16:33:22 -126.641615 0.207774 BFGS: 181 16:33:22 -126.642985 0.379956 BFGS: 182 16:33:23 -126.645674 0.103338 BFGS: 183 16:33:24 -126.646957 0.119035 BFGS: 184 16:33:24 -126.648889 0.188679 BFGS: 185 16:33:25 -126.650571 0.125808 BFGS: 186 16:33:26 -126.652779 0.138572 BFGS: 187 16:33:26 -126.656582 0.172333 BFGS: 188 16:33:27 -126.663820 0.229221 BFGS: 189 16:33:27 -126.672807 0.387582 BFGS: 190 16:33:28 -126.678536 0.337192 BFGS: 191 16:33:28 -126.684826 0.263040 BFGS: 192 16:33:29 -126.687044 0.208228 BFGS: 193 16:33:29 -126.689445 0.196117 BFGS: 194 16:33:30 -126.693095 0.226369 BFGS: 195 16:33:30 -126.696019 0.184630 BFGS: 196 16:33:31 -126.697006 0.562908 BFGS: 197 16:33:31 -126.700881 0.215857 BFGS: 198 16:33:32 -126.702421 0.145968 BFGS: 199 16:33:32 -126.705176 0.180053 BFGS: 200 16:33:33 -126.707408 0.185949 BFGS: 201 16:33:33 -126.709309 0.160414 BFGS: 202 16:33:34 -126.712737 0.156330 BFGS: 203 16:33:34 -126.714273 0.160439 BFGS: 204 16:33:35 -126.715124 0.363047 BFGS: 205 16:33:36 -126.716158 0.146357 BFGS: 206 16:33:36 -126.716935 0.140620 BFGS: 207 16:33:37 -126.718079 0.099228 BFGS: 208 16:33:38 -126.719211 0.069981 BFGS: 209 16:33:38 -126.719691 0.066431 BFGS: 210 16:33:39 -126.720388 0.053286 BFGS: 211 16:33:40 -126.720803 0.094070 BFGS: 212 16:33:41 -126.721432 0.084107 BFGS: 213 16:33:42 -126.722346 0.101881 BFGS: 214 16:33:43 -126.723481 0.112684 BFGS: 215 16:33:44 -126.724568 0.102025 BFGS: 216 16:33:44 -126.725248 0.104441 BFGS: 217 16:33:45 -126.725661 0.084928 BFGS: 218 16:33:46 -126.726101 0.079846 BFGS: 219 16:33:47 -126.726570 0.057952 BFGS: 220 16:33:48 -126.727223 0.064155 BFGS: 221 16:33:49 -126.727892 0.074684 BFGS: 222 16:33:50 -126.728392 0.100329 BFGS: 223 16:33:50 -126.728737 0.090342 BFGS: 224 16:33:51 -126.729137 0.105787 BFGS: 225 16:33:52 -126.729689 0.071444 BFGS: 226 16:33:53 -126.730263 0.078027 BFGS: 227 16:33:54 -126.730608 0.063654 BFGS: 228 16:33:55 -126.730914 0.072464 BFGS: 229 16:33:55 -126.731188 0.066204 BFGS: 230 16:33:56 -126.731726 0.064525 BFGS: 231 16:33:57 -126.732681 0.132755 BFGS: 232 16:33:58 -126.734049 0.120524 BFGS: 233 16:33:59 -126.735438 0.209601 BFGS: 234 16:34:00 -126.736200 0.052726 BFGS: 235 16:34:00 -126.736537 0.101356 BFGS: 236 16:34:01 -126.736675 0.039742 BFGS: 237 16:34:01 -126.736778 0.032683 BFGS: 238 16:34:02 -126.736836 0.031129 BFGS: 239 16:34:03 -126.736947 0.048103 BFGS: 240 16:34:04 -126.737289 0.078419 BFGS: 241 16:34:04 -126.737958 0.091033 BFGS: 242 16:34:05 -126.738929 0.111637 BFGS: 243 16:34:06 -126.739809 0.092171 BFGS: 244 16:34:07 -126.740459 0.092250 BFGS: 245 16:34:07 -126.740752 0.048524 BFGS: 246 16:34:08 -126.740906 0.024756 BFGS: 247 16:34:08 -126.741019 0.026078 BFGS: 248 16:34:09 -126.741162 0.041113 BFGS: 249 16:34:10 -126.741359 0.055129 BFGS: 250 16:34:11 -126.741636 0.066997 BFGS: 251 16:34:12 -126.742371 0.116452 BFGS: 252 16:34:13 -126.743305 0.134040 BFGS: 253 16:34:14 -126.744494 0.132523 BFGS: 254 16:34:15 -126.744957 0.191035 BFGS: 255 16:34:16 -126.745412 0.047069 BFGS: 256 16:34:17 -126.745564 0.023945 BFGS: 257 16:34:18 -126.745700 0.027914 BFGS: 258 16:34:20 -126.746069 0.073716 BFGS: 259 16:34:21 -126.746595 0.093383 BFGS: 260 16:34:22 -126.747659 0.101109 BFGS: 261 16:34:23 -126.749068 0.107003 BFGS: 262 16:34:24 -126.750410 0.074054 BFGS: 263 16:34:25 -126.750712 0.072181 BFGS: 264 16:34:27 -126.750845 0.083391 BFGS: 265 16:34:28 -126.750972 0.039039 BFGS: 266 16:34:28 -126.751159 0.157559 BFGS: 267 16:34:29 -126.751557 0.086774 BFGS: 268 16:34:30 -126.751933 0.094122 BFGS: 269 16:34:31 -126.752254 0.103380 BFGS: 270 16:34:32 -126.752464 0.089425 BFGS: 271 16:34:34 -126.752664 0.042613 BFGS: 272 16:34:34 -126.752828 0.037101 BFGS: 273 16:34:34 -126.753027 0.056564 BFGS: 274 16:34:35 -126.753401 0.091016 BFGS: 275 16:34:35 -126.753795 0.097038 BFGS: 276 16:34:36 -126.754413 0.100028 BFGS: 277 16:34:37 -126.754837 0.030666 BFGS: 278 16:34:37 -126.755001 0.022384 BFGS: 279 16:34:38 -126.755065 0.032174 BFGS: 280 16:34:38 -126.755169 0.041867 BFGS: 281 16:34:39 -126.755299 0.060113 BFGS: 282 16:34:39 -126.755627 0.090163 BFGS: 283 16:34:40 -126.756219 0.109903 BFGS: 284 16:34:40 -126.756890 0.122295 BFGS: 285 16:34:41 -126.757584 0.115602 BFGS: 286 16:34:41 -126.758302 0.110032 BFGS: 287 16:34:41 -126.758941 0.088249 BFGS: 288 16:34:42 -126.759538 0.082004 BFGS: 289 16:34:42 -126.759902 0.054107 BFGS: 290 16:34:43 -126.760213 0.040400 BFGS: 291 16:34:43 -126.760344 0.030436 BFGS: 292 16:34:43 -126.760553 0.080830 BFGS: 293 16:34:44 -126.760617 0.061270 BFGS: 294 16:34:44 -126.760856 0.101839 BFGS: 295 16:34:45 -126.761158 0.119015 BFGS: 296 16:34:46 -126.761602 0.119273 BFGS: 297 16:34:46 -126.762189 0.164941 BFGS: 298 16:34:47 -126.763000 0.207853 BFGS: 299 16:34:47 -126.764332 0.205971 BFGS: 300 16:34:48 -126.765407 0.221397 BFGS: 301 16:34:48 -126.767325 0.258532 BFGS: 302 16:34:49 -126.768113 0.235592 BFGS: 303 16:34:49 -126.769222 0.139631 BFGS: 304 16:34:50 -126.770196 0.148589 BFGS: 305 16:34:50 -126.771071 0.145295 BFGS: 306 16:34:51 -126.771217 0.105868 BFGS: 307 16:34:51 -126.771616 0.101606 BFGS: 308 16:34:52 -126.772033 0.098062 BFGS: 309 16:34:53 -126.772456 0.106176 BFGS: 310 16:34:53 -126.773014 0.077068 BFGS: 311 16:34:54 -126.773590 0.051085 BFGS: 312 16:34:55 -126.774005 0.070773 BFGS: 313 16:34:56 -126.774519 0.114838 BFGS: 314 16:34:57 -126.774983 0.059954 BFGS: 315 16:34:57 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16:43:08 -127.168031 0.044496 BFGS: 1040 16:43:08 -127.168113 0.021341 BFGS: 1041 16:43:09 -127.168178 0.043897 BFGS: 1042 16:43:10 -127.168214 0.019384 BFGS: 1043 16:43:10 -127.168239 0.013868 BFGS: 1044 16:43:11 -127.168257 0.014527 BFGS: 1045 16:43:11 -127.168275 0.019733 BFGS: 1046 16:43:12 -127.168290 0.017958 BFGS: 1047 16:43:13 -127.168316 0.017972 BFGS: 1048 16:43:14 -127.168366 0.020193 BFGS: 1049 16:43:14 -127.168398 0.026420 BFGS: 1050 16:43:15 -127.168435 0.032566 BFGS: 1051 16:43:16 -127.168476 0.035628 BFGS: 1052 16:43:16 -127.168520 0.029609 BFGS: 1053 16:43:17 -127.168577 0.034113 BFGS: 1054 16:43:17 -127.168627 0.031942 BFGS: 1055 16:43:18 -127.168678 0.022954 BFGS: 1056 16:43:18 -127.168697 0.021442 BFGS: 1057 16:43:19 -127.168708 0.011775 BFGS: 1058 16:43:19 -127.168716 0.013742 BFGS: 1059 16:43:19 -127.168722 0.015665 BFGS: 1060 16:43:20 -127.168724 0.020421 BFGS: 1061 16:43:20 -127.168727 0.021344 BFGS: 1062 16:43:21 -127.168734 0.020520 BFGS: 1063 16:43:22 -127.168745 0.021130 BFGS: 1064 16:43:23 -127.168770 0.020618 BFGS: 1065 16:43:24 -127.168829 0.028313 BFGS: 1066 16:43:25 -127.168958 0.038526 BFGS: 1067 16:43:26 -127.169222 0.067081 BFGS: 1068 16:43:27 -127.169572 0.080641 BFGS: 1069 16:43:28 -127.169147 0.268339 BFGS: 1070 16:43:29 -127.170265 0.127322 BFGS: 1071 16:43:30 -127.170406 0.158625 BFGS: 1072 16:43:31 -127.170819 0.066953 BFGS: 1073 16:43:32 -127.170614 0.187671 BFGS: 1074 16:43:32 -127.171148 0.074848 BFGS: 1075 16:43:33 -127.171220 0.110136 BFGS: 1076 16:43:33 -127.171541 0.065022 BFGS: 1077 16:43:34 -127.171783 0.088488 BFGS: 1078 16:43:34 -127.172081 0.095251 BFGS: 1079 16:43:35 -127.172165 0.040771 BFGS: 1080 16:43:35 -127.172367 0.060533 BFGS: 1081 16:43:35 -127.172502 0.091175 BFGS: 1082 16:43:36 -127.172689 0.061446 BFGS: 1083 16:43:37 -127.172943 0.074325 BFGS: 1084 16:43:37 -127.173230 0.071477 BFGS: 1085 16:43:38 -127.171028 0.378458 BFGS: 1086 16:43:39 -127.173403 0.073780 BFGS: 1087 16:43:41 -127.173431 0.063244 BFGS: 1088 16:43:41 -127.173682 0.045998 BFGS: 1089 16:43:41 -127.173870 0.157471 BFGS: 1090 16:43:42 -127.174058 0.121642 BFGS: 1091 16:43:42 -127.174407 0.076713 BFGS: 1092 16:43:43 -127.174232 0.223950 BFGS: 1093 16:43:43 -127.174918 0.071222 BFGS: 1094 16:43:44 -127.175094 0.075428 BFGS: 1095 16:43:44 -127.175245 0.204068 BFGS: 1096 16:43:44 -127.175565 0.087312 BFGS: 1097 16:43:45 -127.175693 0.065223 BFGS: 1098 16:43:45 -127.176000 0.064154 BFGS: 1099 16:43:45 -127.176067 0.090539 BFGS: 1100 16:43:45 -127.176285 0.043021 BFGS: 1101 16:43:46 -127.176431 0.062651 BFGS: 1102 16:43:47 -127.176426 0.088984 BFGS: 1103 16:43:48 -127.176215 0.209864 BFGS: 1104 16:43:48 -127.176291 0.130237 BFGS: 1105 16:43:48 -127.176658 0.051673 BFGS: 1106 16:43:49 -127.176672 0.117693 BFGS: 1107 16:43:49 -127.176840 0.051342 BFGS: 1108 16:43:49 -127.176875 0.036790 BFGS: 1109 16:43:50 -127.177012 0.044344 BFGS: 1110 16:43:51 -127.177056 0.064896 BFGS: 1111 16:43:51 -127.177161 0.036679 BFGS: 1112 16:43:52 -127.177257 0.038801 BFGS: 1113 16:43:52 -127.177361 0.033304 BFGS: 1114 16:43:53 -127.177275 0.082147 BFGS: 1115 16:43:54 -127.177460 0.034955 BFGS: 1116 16:43:54 -127.177487 0.031068 BFGS: 1117 16:43:54 -127.177534 0.025026 BFGS: 1118 16:43:55 -127.177576 0.039471 BFGS: 1119 16:43:56 -127.177629 0.043215 BFGS: 1120 16:43:56 -127.177651 0.036435 BFGS: 1121 16:43:56 -127.177675 0.030152 BFGS: 1122 16:43:57 -127.177682 0.026549 BFGS: 1123 16:43:57 -127.177699 0.042738 BFGS: 1124 16:43:58 -127.177717 0.063741 BFGS: 1125 16:43:58 -127.177740 0.029369 BFGS: 1126 16:43:59 -127.177776 0.036153 BFGS: 1127 16:43:59 -127.177798 0.026959 BFGS: 1128 16:44:00 -127.177827 0.028424 BFGS: 1129 16:44:01 -127.177852 0.031230 BFGS: 1130 16:44:01 -127.177875 0.026693 BFGS: 1131 16:44:02 -127.177935 0.028972 BFGS: 1132 16:44:03 -127.178013 0.036844 BFGS: 1133 16:44:05 -127.178068 0.025868 BFGS: 1134 16:44:05 -127.178169 0.065592 BFGS: 1135 16:44:06 -127.178224 0.073334 BFGS: 1136 16:44:06 -127.178293 0.033408 BFGS: 1137 16:44:07 -127.178353 0.060843 BFGS: 1138 16:44:07 -127.178438 0.040968 BFGS: 1139 16:44:08 -127.178545 0.042525 BFGS: 1140 16:44:08 -127.178666 0.027616 BFGS: 1141 16:44:09 -127.178790 0.051935 BFGS: 1142 16:44:09 -127.178873 0.035125 BFGS: 1143 16:44:10 -127.178929 0.019113 BFGS: 1144 16:44:10 -127.178963 0.028667 BFGS: 1145 16:44:11 -127.178972 0.029167 BFGS: 1146 16:44:12 -127.178999 0.018937 BFGS: 1147 16:44:12 -127.179042 0.018142 BFGS: 1148 16:44:13 -127.179079 0.016481 BFGS: 1149 16:44:15 -127.179149 0.023962 BFGS: 1150 16:44:16 -127.179201 0.023155 BFGS: 1151 16:44:16 -127.179249 0.024461 BFGS: 1152 16:44:17 -127.179314 0.039873 BFGS: 1153 16:44:17 -127.179398 0.047093 BFGS: 1154 16:44:17 -127.179471 0.048801 BFGS: 1155 16:44:17 -127.179544 0.054844 BFGS: 1156 16:44:17 -127.179611 0.045343 BFGS: 1157 16:44:17 -127.179684 0.042971 BFGS: 1158 16:44:17 -127.179781 0.030854 BFGS: 1159 16:44:18 -127.179872 0.059709 BFGS: 1160 16:44:18 -127.180104 0.045393 BFGS: 1161 16:44:18 -127.180377 0.046390 BFGS: 1162 16:44:19 -127.180669 0.078028 BFGS: 1163 16:44:20 -127.180584 0.092805 BFGS: 1164 16:44:21 -127.180919 0.059988 BFGS: 1165 16:44:22 -127.180943 0.082339 BFGS: 1166 16:44:22 -127.181078 0.036611 BFGS: 1167 16:44:23 -127.181182 0.035543 BFGS: 1168 16:44:24 -127.181268 0.027686 BFGS: 1169 16:44:25 -127.181316 0.025689 BFGS: 1170 16:44:26 -127.181339 0.022939 BFGS: 1171 16:44:28 -127.181374 0.021445 BFGS: 1172 16:44:29 -127.181398 0.025633 BFGS: 1173 16:44:30 -127.181425 0.020487 BFGS: 1174 16:44:31 -127.181451 0.022694 BFGS: 1175 16:44:31 -127.181487 0.026551 BFGS: 1176 16:44:32 -127.181556 0.028914 BFGS: 1177 16:44:32 -127.181647 0.045239 BFGS: 1178 16:44:33 -127.181754 0.034960 BFGS: 1179 16:44:33 -127.181850 0.057498 BFGS: 1180 16:44:34 -127.181938 0.040553 BFGS: 1181 16:44:35 -127.182064 0.040754 BFGS: 1182 16:44:36 -127.182164 0.077585 BFGS: 1183 16:44:37 -127.182324 0.073764 BFGS: 1184 16:44:38 -127.182517 0.045015 BFGS: 1185 16:44:39 -127.182683 0.054521 BFGS: 1186 16:44:40 -127.182816 0.056774 BFGS: 1187 16:44:41 -127.182973 0.094416 BFGS: 1188 16:44:43 -127.183148 0.078550 BFGS: 1189 16:44:43 -127.183343 0.071639 BFGS: 1190 16:44:44 -127.183340 0.105500 BFGS: 1191 16:44:45 -127.183471 0.092423 BFGS: 1192 16:44:45 -127.183660 0.061522 BFGS: 1193 16:44:46 -127.183791 0.037765 BFGS: 1194 16:44:47 -127.183924 0.043516 BFGS: 1195 16:44:48 -127.184046 0.051272 BFGS: 1196 16:44:48 -127.184130 0.030843 BFGS: 1197 16:44:48 -127.184152 0.024287 BFGS: 1198 16:44:49 -127.184177 0.029244 BFGS: 1199 16:44:49 -127.184198 0.017327 BFGS: 1200 16:44:50 -127.184215 0.018872 BFGS: 1201 16:44:51 -127.184241 0.008704 BFGS: 1202 16:44:52 -127.184258 0.011246 BFGS: 1203 16:44:53 -127.184269 0.012196 BFGS: 1204 16:44:55 -127.184275 0.015352 BFGS: 1205 16:44:56 -127.184280 0.015690 BFGS: 1206 16:44:57 -127.184285 0.016399 BFGS: 1207 16:44:58 -127.184292 0.017809 BFGS: 1208 16:44:59 -127.184301 0.014989 BFGS: 1209 16:44:59 -127.184310 0.014048 BFGS: 1210 16:45:00 -127.184317 0.010026 BFGS: 1211 16:45:00 -127.184322 0.010519 BFGS: 1212 16:45:01 -127.184327 0.010523 BFGS: 1213 16:45:02 -127.184337 0.011524 BFGS: 1214 16:45:02 -127.184359 0.015528 BFGS: 1215 16:45:03 -127.184399 0.020240 BFGS: 1216 16:45:04 -127.184450 0.025208 BFGS: 1217 16:45:05 -127.184506 0.027998 BFGS: 1218 16:45:06 -127.184573 0.024837 BFGS: 1219 16:45:07 -127.184650 0.021913 BFGS: 1220 16:45:08 -127.184738 0.023368 BFGS: 1221 16:45:08 -127.184814 0.026538 BFGS: 1222 16:45:09 -127.184880 0.025892 BFGS: 1223 16:45:09 -127.184917 0.046657 BFGS: 1224 16:45:11 -127.184935 0.020132 BFGS: 1225 16:45:11 -127.184972 0.023753 BFGS: 1226 16:45:12 -127.184999 0.028722 BFGS: 1227 16:45:12 -127.185026 0.028088 BFGS: 1228 16:45:13 -127.185048 0.022306 BFGS: 1229 16:45:13 -127.185073 0.013467 BFGS: 1230 16:45:14 -127.185086 0.009522 BFGS: 1231 16:45:15 -127.185089 0.011015 BFGS: 1232 16:45:16 -127.185091 0.007069 BFGS: 1233 16:45:17 -127.185094 0.006177 BFGS: 1234 16:45:18 -127.185099 0.006363 BFGS: 1235 16:45:19 -127.185103 0.005687 BFGS: 1236 16:45:19 -127.185105 0.004962 BFGS: 1237 16:45:19 -127.185105 0.004801 BFGS: 1238 16:45:20 -127.185105 0.005126 BFGS: 1239 16:45:21 -127.185105 0.006372 BFGS: 1240 16:45:21 -127.185105 0.009045 BFGS: 1241 16:45:22 -127.185105 0.012244 BFGS: 1242 16:45:22 -127.185108 0.015443 BFGS: 1243 16:45:23 -127.185113 0.015625 BFGS: 1244 16:45:24 -127.185122 0.010356 BFGS: 1245 16:45:25 -127.185131 0.006347 BFGS: 1246 16:45:26 -127.185135 0.007399 BFGS: 1247 16:45:28 -127.185138 0.005856 BFGS: 1248 16:45:29 -127.185140 0.011396 BFGS: 1249 16:45:30 -127.185141 0.011079 BFGS: 1250 16:45:30 -127.185144 0.010722 BFGS: 1251 16:45:31 -127.185149 0.013338 BFGS: 1252 16:45:31 -127.185162 0.019734 BFGS: 1253 16:45:32 -127.185185 0.023845 BFGS: 1254 16:45:33 -127.185214 0.019933 BFGS: 1255 16:45:33 -127.185236 0.011055 BFGS: 1256 16:45:34 -127.185245 0.005472 BFGS: 1257 16:45:35 -127.185246 0.003176 BFGS: 1258 16:45:35 -127.185246 0.002309 BFGS: 1259 16:45:35 -127.185245 0.002313 BFGS: 1260 16:45:37 -127.185245 0.002608 BFGS: 1261 16:45:38 -127.185245 0.003130 BFGS: 1262 16:45:39 -127.185244 0.003678 BFGS: 1263 16:45:39 -127.185245 0.004483 BFGS: 1264 16:45:39 -127.185248 0.006800 BFGS: 1265 16:45:40 -127.185256 0.009909 BFGS: 1266 16:45:41 -127.185273 0.011006 BFGS: 1267 16:45:41 -127.185294 0.007749 BFGS: 1268 16:45:42 -127.185306 0.002717 BFGS: 1269 16:45:42 -127.185310 0.004456 BFGS: 1270 16:45:43 -127.185310 0.001646 BFGS: 1271 16:45:43 -127.185310 0.001150 BFGS: 1272 16:45:44 -127.185310 0.000799 BFGS: 1273 16:45:46 -127.185310 0.000150 BFGS: 1274 16:45:46 -127.185310 0.000066 BFGS: 1275 16:45:47 -127.185310 0.000063 BFGS: 1276 16:45:48 -127.185310 0.000015 BFGS: 1277 16:45:49 -127.185310 0.000008 BFGS: 1278 16:45:49 -127.185310 0.000004 BFGS: 1279 16:45:49 -127.185310 0.000002 BFGS: 1280 16:45:50 -127.185310 0.000001 BFGS: 1281 16:45:51 -127.185310 0.000001 BFGS: 1282 16:45:51 -127.185310 0.000000 BFGS: 1283 16:45:52 -127.185310 0.000000 BFGS: 1284 16:45:53 -127.185310 0.000000 BFGS: 1285 16:45:53 -127.185310 0.000000 BFGS: 1286 16:45:54 -127.185310 0.000000 BFGS: 1287 16:45:54 -127.185310 0.000000 BFGS: 1288 16:45:54 -127.185310 0.000000 BFGS: 1289 16:45:55 -127.185310 0.000000 BFGS: 1290 16:45:56 -127.185310 0.000000 BFGS: 1291 16:45:56 -127.185310 0.000000 BFGS: 1292 16:45:57 -127.185310 0.000000 BFGS: 1293 16:45:57 -127.185310 0.000000 BFGS: 1294 16:45:58 -127.185310 0.000000 BFGS: 1295 16:45:59 -127.185310 0.000000 BFGS: 1296 16:45:59 -127.185310 0.000000 BFGS: 1297 16:46:00 -127.185310 0.000000 BFGS: 1298 16:46:01 -127.185310 0.000000 BFGS: 1299 16:46:02 -127.185310 0.000000 BFGS: 1300 16:46:02 -127.185310 0.000000 BFGS: 1301 16:46:03 -127.185310 0.000000 BFGS: 1302 16:46:04 -127.185310 0.000000 BFGS: 1303 16:46:04 -127.185310 0.000000 BFGS: 1304 16:46:05 -127.185310 0.000000 BFGS: 1305 16:46:05 -127.185310 0.000000 BFGS: 1306 16:46:06 -127.185310 0.000000 BFGS: 1307 16:46:06 -127.185310 0.000000 BFGS: 1308 16:46:07 -127.185310 0.000000 BFGS: 1309 16:46:07 -127.185310 0.000000 Minimization converged after 1309 steps. Maximum force component: 9.51801832116251e-09 eV/Angstrom Maximum stress component: 2.470661237250548e-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 = [[0.14802413 0.25285795 0.83909875] [0.85197587 0.75285795 0.16090125] [0.14362184 0.17718084 0.18528284] [0.85637816 0.67718084 0.81471716] [0.99414633 0.2238547 0.0554884 ] [0.00585367 0.7238547 0.9445116 ] [0.22339517 0.70893207 0.26036696] [0.77660483 0.20893207 0.73963304] [0.35197598 0.45975049 0.33909878] [0.64802402 0.95975049 0.66090122] [0.64362173 0.03542781 0.31471712] [0.35637827 0.53542781 0.68528288] [0.49414658 0.98875355 0.4445117 ] [0.50585342 0.48875355 0.5554883 ] [0.47614832 0.19323957 0.09580286] [0.52385168 0.69323957 0.90419714] [0.65432454 0.18694209 0.98105949] [0.34567546 0.68694209 0.01894051] [0.84567518 0.5256659 0.48105959] [0.15432482 0.0256659 0.51894041] [0.02385173 0.51936876 0.59580276] [0.97614827 0.01936876 0.40419724] [0.27660493 0.00367646 0.76036688] [0.72339507 0.50367646 0.23963312] [0.14629703 0.12519372 0.75410478] [0.85370297 0.62519372 0.24589522] [0.87751461 0.5882562 0.57860364] [0.12248539 0.0882562 0.42139636] [0.62248542 0.12435218 0.07860364] [0.37751458 0.62435218 0.92139636] [0.61598878 0.10827229 0.4112757 ] [0.38401122 0.60827229 0.5887243 ] [0.35370298 0.58741464 0.25410479] [0.64629702 0.08741464 0.74589521] [0.11598868 0.10433617 0.08872432] [0.88401132 0.60433617 0.91127568]] cellpar = Cell([[6.567453364508023, -2.6891286694163058e-17, -0.04331945361701902], [-8.735141635272643e-18, 4.638086131615889, 1.6946854402494543e-16], [0.06507568957446498, 4.446662557489331e-16, 9.865984735740891]]) forces = [[ 6.50843437e-10 5.68985239e-10 -4.41101260e-10] [-6.50843437e-10 5.68985239e-10 4.41101260e-10] [-8.71016238e-10 1.06210810e-09 -3.24571760e-09] [ 8.71016238e-10 1.06210810e-09 3.24571760e-09] [ 2.28980642e-09 -1.13336433e-09 2.41450685e-09] [-2.28980642e-09 -1.13336433e-09 -2.41450685e-09] [ 8.12658022e-09 -4.82784956e-09 -4.55650595e-10] [-8.12658022e-09 -4.82784956e-09 4.55650595e-10] [ 1.83823268e-09 1.57612950e-09 -2.32919947e-09] [-1.83823268e-09 1.57612950e-09 2.32919947e-09] [-2.47087312e-09 -5.82956667e-10 1.38154469e-09] [ 2.47087312e-09 -5.82956667e-10 -1.38154469e-09] [ 6.15666762e-10 1.81899004e-10 -3.30438956e-10] [-6.15666762e-10 1.81899004e-10 3.30438956e-10] [ 4.91082073e-09 -1.36116188e-09 -8.83175875e-10] [-4.91082073e-09 -1.36116188e-09 8.83175875e-10] [-1.30697028e-09 -1.13809568e-09 1.87685802e-09] [ 1.30697028e-09 -1.13809568e-09 -1.87685802e-09] [-1.91270757e-09 1.11921164e-09 2.15801563e-09] [ 1.91270757e-09 1.11921164e-09 -2.15801563e-09] [-4.49109256e-09 1.65498696e-09 -7.62805983e-10] [ 4.49109256e-09 1.65498696e-09 7.62805983e-10] [-3.80017950e-09 3.26141414e-09 -9.07908359e-10] [ 3.80017950e-09 3.26141414e-09 9.07908359e-10] [ 4.03304587e-09 -3.33877419e-09 9.86722219e-10] [-4.03304587e-09 -3.33877419e-09 -9.86722219e-10] [ 9.02319910e-09 -3.78872777e-09 -7.77190278e-10] [-9.02319910e-09 -3.78872777e-09 7.77190278e-10] [-2.78028153e-09 3.13679915e-09 2.24829459e-10] [ 2.78028153e-09 3.13679915e-09 -2.24829459e-10] [ 4.77498907e-09 6.41113928e-10 -2.30725884e-09] [-4.77498907e-09 6.41113928e-10 2.30725884e-09] [-9.51801832e-09 2.44134391e-09 2.60571416e-09] [ 9.51801832e-09 2.44134391e-09 -2.60571416e-09] [-1.77516414e-09 5.26943723e-10 2.15152126e-09] [ 1.77516414e-09 5.26943723e-10 -2.15152126e-09]] stress = [ 2.47066124e-10 1.17619232e-10 1.49893832e-10 3.49353123e-26 1.98252873e-11 -3.78519829e-27] energy per atom = -3.5040973622367075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP36_4_12a_6a, 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.