element(s): ['H', 'O'] AFLOW prototype label: AB_tP16_92_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.3303', '3.4415518', '0.87168765', '0.41875442', '0.0064889194', '0.16347125', '0.096676489', '0.28529579'] Parameter values for parameter set 1: ['4.1409', '1.8812335', '0.92909713', '0.29905445', '0.12597662', '0.05296338', '0.18333488', '0.21882133'] Parameter values for parameter set 2: ['3.326', '3.4024053', '0.8100756', '0.35315499', '0.0064663943', '0.22091196', '0.035440868', '0.28718425'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.87168765 0.41875442 0.00648892] [0.16347125 0.09667649 0.28529579]] spacegroup = 92 cell = [[3.3303, 0, 0], [0, 3.3303, 0], [0, 0, 11.4614]] ========================================= Step Time Energy fmax BFGS: 0 15:51:33 -36.691089 9.116823 BFGS: 1 15:51:34 -41.636456 4.606867 BFGS: 2 15:51:34 -43.275914 3.871255 BFGS: 3 15:51:34 -43.836660 3.461373 BFGS: 4 15:51:34 -44.307064 3.125922 BFGS: 5 15:51:34 -44.765072 2.835939 BFGS: 6 15:51:35 -45.160870 2.135004 BFGS: 7 15:51:35 -45.511748 1.941842 BFGS: 8 15:51:35 -45.854056 1.688876 BFGS: 9 15:51:35 -46.165827 1.507282 BFGS: 10 15:51:36 -46.463039 1.332289 BFGS: 11 15:51:36 -46.720400 1.124193 BFGS: 12 15:51:37 -46.952879 0.952474 BFGS: 13 15:51:37 -47.161127 0.795314 BFGS: 14 15:51:37 -47.340544 0.658394 BFGS: 15 15:51:38 -47.502971 0.578412 BFGS: 16 15:51:38 -47.642122 0.507545 BFGS: 17 15:51:38 -47.760173 0.444090 BFGS: 18 15:51:38 -47.859705 0.387210 BFGS: 19 15:51:39 -47.943752 0.336360 BFGS: 20 15:51:39 -47.999360 0.306029 BFGS: 21 15:51:40 -48.048019 0.241431 BFGS: 22 15:51:40 -48.095048 0.252999 BFGS: 23 15:51:40 -48.142152 0.310540 BFGS: 24 15:51:40 -48.188932 0.399802 BFGS: 25 15:51:41 -48.235453 0.563865 BFGS: 26 15:51:41 -48.280925 0.753125 BFGS: 27 15:51:41 -48.325297 0.946786 BFGS: 28 15:51:41 -48.368823 1.133957 BFGS: 29 15:51:41 -48.411889 1.303313 BFGS: 30 15:51:42 -48.454983 1.443756 BFGS: 31 15:51:42 -48.498618 1.545371 BFGS: 32 15:51:42 -48.543209 1.600403 BFGS: 33 15:51:42 -48.588963 1.604217 BFGS: 34 15:51:43 -48.635780 1.556412 BFGS: 35 15:51:43 -48.683200 1.461972 BFGS: 36 15:51:43 -48.730433 1.331561 BFGS: 37 15:51:44 -48.776522 1.179554 BFGS: 38 15:51:44 -48.820677 1.017225 BFGS: 39 15:51:45 -48.861769 0.873282 BFGS: 40 15:51:46 -48.900274 0.720069 BFGS: 41 15:51:46 -48.935408 0.580814 BFGS: 42 15:51:47 -48.967180 0.452651 BFGS: 43 15:51:47 -48.995513 0.367335 BFGS: 44 15:51:48 -49.020512 0.304523 BFGS: 45 15:51:48 -49.042253 0.246486 BFGS: 46 15:51:48 -49.060843 0.193074 BFGS: 47 15:51:49 -49.076537 0.207924 BFGS: 48 15:51:49 -49.090153 0.262565 BFGS: 49 15:51:49 -49.101459 0.284940 BFGS: 50 15:51:49 -49.112127 0.395906 BFGS: 51 15:51:49 -49.120283 0.318877 BFGS: 52 15:51:50 -49.129603 0.465489 BFGS: 53 15:51:50 -49.137689 0.432198 BFGS: 54 15:51:50 -49.147130 0.467321 BFGS: 55 15:51:51 -49.157614 0.471194 BFGS: 56 15:51:51 -49.169792 0.484151 BFGS: 57 15:51:51 -49.183644 0.487175 BFGS: 58 15:51:51 -49.199477 0.490882 BFGS: 59 15:51:52 -49.217361 0.488257 BFGS: 60 15:51:52 -49.237592 0.483436 BFGS: 61 15:51:52 -49.260592 0.471879 BFGS: 62 15:51:52 -49.286130 0.455906 BFGS: 63 15:51:53 -49.314909 0.421615 BFGS: 64 15:51:53 -49.347795 0.372914 BFGS: 65 15:51:53 -49.381077 0.303670 BFGS: 66 15:51:53 -49.410938 0.216472 BFGS: 67 15:51:54 -49.427497 0.127742 BFGS: 68 15:51:54 -49.428457 0.047533 BFGS: 69 15:51:54 -49.429435 0.072274 BFGS: 70 15:51:55 -49.429712 0.026314 BFGS: 71 15:51:55 -49.429820 0.028239 BFGS: 72 15:51:55 -49.430251 0.102294 BFGS: 73 15:51:55 -49.431125 0.223101 BFGS: 74 15:51:56 -49.433229 0.433711 BFGS: 75 15:51:56 -49.436456 0.669991 BFGS: 76 15:51:56 -49.441715 0.772750 BFGS: 77 15:51:56 -49.452807 0.630305 BFGS: 78 15:51:57 -49.461747 0.063386 BFGS: 79 15:51:57 -49.464672 0.520067 BFGS: 80 15:51:57 -49.468150 0.389836 BFGS: 81 15:51:57 -49.471708 0.084386 BFGS: 82 15:51:58 -49.471136 0.597439 BFGS: 83 15:51:58 -49.473836 0.044715 BFGS: 84 15:51:58 -49.474623 0.032832 BFGS: 85 15:51:58 -49.475085 0.301133 BFGS: 86 15:51:59 -49.475853 0.030448 BFGS: 87 15:51:59 -49.476317 0.030509 BFGS: 88 15:51:59 -49.476494 0.261437 BFGS: 89 15:51:59 -49.477008 0.015671 BFGS: 90 15:52:00 -49.477213 0.016254 BFGS: 91 15:52:00 -49.477115 0.278882 BFGS: 92 15:52:00 -49.477572 0.019298 BFGS: 93 15:52:01 -49.477735 0.019138 BFGS: 94 15:52:01 -49.477701 0.285864 BFGS: 95 15:52:01 -49.478158 0.019619 BFGS: 96 15:52:01 -49.478411 0.019222 BFGS: 97 15:52:02 -49.478701 0.294588 BFGS: 98 15:52:02 -49.479352 0.019604 BFGS: 99 15:52:02 -49.480083 0.025211 BFGS: 100 15:52:02 -49.481281 0.193949 BFGS: 101 15:52:03 -49.482612 0.338585 BFGS: 102 15:52:03 -49.486177 0.222296 BFGS: 103 15:52:03 -49.489494 0.157132 BFGS: 104 15:52:04 -49.492136 0.242572 BFGS: 105 15:52:04 -49.495691 0.124973 BFGS: 106 15:52:04 -49.498033 0.273779 BFGS: 107 15:52:04 -49.500693 0.309248 BFGS: 108 15:52:05 -49.503478 0.284952 BFGS: 109 15:52:05 -49.506003 0.262966 BFGS: 110 15:52:05 -49.508293 0.235644 BFGS: 111 15:52:06 -49.510282 0.222680 BFGS: 112 15:52:06 -49.512131 0.161421 BFGS: 113 15:52:06 -49.513291 0.276040 BFGS: 114 15:52:06 -49.514727 0.206631 BFGS: 115 15:52:07 -49.515735 0.196246 BFGS: 116 15:52:07 -49.516601 0.122285 BFGS: 117 15:52:07 -49.517070 0.145614 BFGS: 118 15:52:07 -49.517414 0.012464 BFGS: 119 15:52:07 -49.517434 0.087314 BFGS: 120 15:52:08 -49.517472 0.028397 BFGS: 121 15:52:08 -49.517478 0.024272 BFGS: 122 15:52:08 -49.517520 0.013361 BFGS: 123 15:52:08 -49.517571 0.020380 BFGS: 124 15:52:08 -49.517707 0.053407 BFGS: 125 15:52:09 -49.517964 0.088170 BFGS: 126 15:52:09 -49.518367 0.113387 BFGS: 127 15:52:09 -49.518808 0.123706 BFGS: 128 15:52:09 -49.519287 0.127858 BFGS: 129 15:52:10 -49.519793 0.128216 BFGS: 130 15:52:10 -49.520319 0.132996 BFGS: 131 15:52:10 -49.520858 0.138518 BFGS: 132 15:52:10 -49.521406 0.140364 BFGS: 133 15:52:10 -49.521948 0.147037 BFGS: 134 15:52:11 -49.522494 0.140740 BFGS: 135 15:52:11 -49.523022 0.144361 BFGS: 136 15:52:11 -49.523548 0.141153 BFGS: 137 15:52:11 -49.524064 0.138412 BFGS: 138 15:52:11 -49.524571 0.132409 BFGS: 139 15:52:12 -49.525060 0.125790 BFGS: 140 15:52:12 -49.525532 0.115497 BFGS: 141 15:52:12 -49.525976 0.105197 BFGS: 142 15:52:12 -49.526397 0.087395 BFGS: 143 15:52:12 -49.526761 0.085977 BFGS: 144 15:52:12 -49.527096 0.036840 BFGS: 145 15:52:13 -49.527324 0.126176 BFGS: 146 15:52:13 -49.527518 0.080298 BFGS: 147 15:52:13 -49.527818 0.054059 BFGS: 148 15:52:13 -49.528021 0.047743 BFGS: 149 15:52:13 -49.528137 0.060806 BFGS: 150 15:52:14 -49.528235 0.055424 BFGS: 151 15:52:14 -49.528317 0.050437 BFGS: 152 15:52:14 -49.528384 0.025870 BFGS: 153 15:52:14 -49.528409 0.010025 BFGS: 154 15:52:14 -49.528415 0.005777 BFGS: 155 15:52:15 -49.528416 0.008299 BFGS: 156 15:52:15 -49.528416 0.007405 BFGS: 157 15:52:15 -49.528417 0.007420 BFGS: 158 15:52:15 -49.528419 0.011147 BFGS: 159 15:52:16 -49.528424 0.020571 BFGS: 160 15:52:16 -49.528440 0.036964 BFGS: 161 15:52:16 -49.528485 0.065294 BFGS: 162 15:52:16 -49.528613 0.116828 BFGS: 163 15:52:17 -49.528789 0.159623 BFGS: 164 15:52:17 -49.528993 0.194063 BFGS: 165 15:52:17 -49.529208 0.223445 BFGS: 166 15:52:17 -49.529426 0.249534 BFGS: 167 15:52:18 -49.529640 0.271969 BFGS: 168 15:52:18 -49.529851 0.290715 BFGS: 169 15:52:18 -49.530059 0.306019 BFGS: 170 15:52:18 -49.530265 0.318173 BFGS: 171 15:52:18 -49.530470 0.327428 BFGS: 172 15:52:18 -49.530673 0.333990 BFGS: 173 15:52:19 -49.530876 0.338018 BFGS: 174 15:52:19 -49.531078 0.339658 BFGS: 175 15:52:19 -49.531280 0.339001 BFGS: 176 15:52:19 -49.531482 0.336236 BFGS: 177 15:52:19 -49.531685 0.331160 BFGS: 178 15:52:20 -49.531890 0.325184 BFGS: 179 15:52:20 -49.532094 0.312112 BFGS: 180 15:52:20 -49.532300 0.314457 BFGS: 181 15:52:20 -49.532502 0.293855 BFGS: 182 15:52:20 -49.532719 0.278396 BFGS: 183 15:52:20 -49.532958 0.261154 BFGS: 184 15:52:21 -49.533217 0.244625 BFGS: 185 15:52:21 -49.533504 0.228961 BFGS: 186 15:52:21 -49.533823 0.214478 BFGS: 187 15:52:21 -49.534175 0.201717 BFGS: 188 15:52:22 -49.534557 0.191244 BFGS: 189 15:52:22 -49.534956 0.184234 BFGS: 190 15:52:22 -49.535355 0.181684 BFGS: 191 15:52:22 -49.535725 0.183406 BFGS: 192 15:52:23 -49.536060 0.191098 BFGS: 193 15:52:23 -49.536322 0.191843 BFGS: 194 15:52:23 -49.536568 0.230741 BFGS: 195 15:52:23 -49.536747 0.207210 BFGS: 196 15:52:24 -49.537016 0.214278 BFGS: 197 15:52:24 -49.537693 0.228863 BFGS: 198 15:52:24 -49.539155 0.296634 BFGS: 199 15:52:24 -49.541580 0.351157 BFGS: 200 15:52:25 -49.544490 0.477863 BFGS: 201 15:52:25 -49.546224 0.419583 BFGS: 202 15:52:25 -49.548465 0.289128 BFGS: 203 15:52:25 -49.549861 0.246744 BFGS: 204 15:52:25 -49.551033 0.198137 BFGS: 205 15:52:25 -49.551928 0.052991 BFGS: 206 15:52:26 -49.552252 0.316205 BFGS: 207 15:52:26 -49.553089 0.050108 BFGS: 208 15:52:26 -49.553772 0.033455 BFGS: 209 15:52:27 -49.555079 0.067414 BFGS: 210 15:52:27 -49.555944 0.162443 BFGS: 211 15:52:27 -49.556527 0.129278 BFGS: 212 15:52:28 -49.557096 0.110998 BFGS: 213 15:52:28 -49.557555 0.099921 BFGS: 214 15:52:28 -49.558120 0.085858 BFGS: 215 15:52:28 -49.558446 0.153402 BFGS: 216 15:52:28 -49.558881 0.137884 BFGS: 217 15:52:29 -49.559812 0.157875 BFGS: 218 15:52:29 -49.560574 0.083632 BFGS: 219 15:52:29 -49.560686 0.255418 BFGS: 220 15:52:29 -49.561302 0.041805 BFGS: 221 15:52:30 -49.561553 0.028210 BFGS: 222 15:52:30 -49.561661 0.165677 BFGS: 223 15:52:30 -49.561990 0.057551 BFGS: 224 15:52:30 -49.562205 0.052630 BFGS: 225 15:52:30 -49.562615 0.075819 BFGS: 226 15:52:31 -49.562917 0.117634 BFGS: 227 15:52:31 -49.563395 0.083229 BFGS: 228 15:52:31 -49.564001 0.091093 BFGS: 229 15:52:31 -49.564724 0.015881 BFGS: 230 15:52:32 -49.565222 0.084580 BFGS: 231 15:52:32 -49.565395 0.194713 BFGS: 232 15:52:32 -49.565952 0.111650 BFGS: 233 15:52:32 -49.566586 0.076170 BFGS: 234 15:52:32 -49.567231 0.129859 BFGS: 235 15:52:33 -49.567819 0.169784 BFGS: 236 15:52:33 -49.568546 0.209830 BFGS: 237 15:52:33 -49.569347 0.228192 BFGS: 238 15:52:33 -49.570328 0.242636 BFGS: 239 15:52:33 -49.571339 0.245408 BFGS: 240 15:52:34 -49.572553 0.256388 BFGS: 241 15:52:34 -49.573725 0.259161 BFGS: 242 15:52:34 -49.575131 0.271524 BFGS: 243 15:52:34 -49.576548 0.276989 BFGS: 244 15:52:34 -49.578142 0.289189 BFGS: 245 15:52:35 -49.579814 0.298073 BFGS: 246 15:52:35 -49.581630 0.311682 BFGS: 247 15:52:35 -49.583544 0.323021 BFGS: 248 15:52:35 -49.585611 0.338264 BFGS: 249 15:52:36 -49.587787 0.350382 BFGS: 250 15:52:36 -49.590160 0.367769 BFGS: 251 15:52:36 -49.592646 0.378213 BFGS: 252 15:52:37 -49.595461 0.401716 BFGS: 253 15:52:37 -49.598304 0.403697 BFGS: 254 15:52:37 -49.601811 0.456721 BFGS: 255 15:52:37 -49.605190 0.455822 BFGS: 256 15:52:38 -49.609779 0.518087 BFGS: 257 15:52:38 -49.613900 0.502750 BFGS: 258 15:52:38 -49.619984 0.557907 BFGS: 259 15:52:39 -49.626028 0.540491 BFGS: 260 15:52:39 -49.634871 0.581144 BFGS: 261 15:52:39 -49.644432 0.534605 BFGS: 262 15:52:39 -49.657979 0.619527 BFGS: 263 15:52:40 -49.674187 0.425453 BFGS: 264 15:52:40 -49.682445 0.647769 BFGS: 265 15:52:40 -49.690781 0.575644 BFGS: 266 15:52:40 -49.701063 0.304833 BFGS: 267 15:52:40 -49.705292 0.346511 BFGS: 268 15:52:41 -49.711079 0.241073 BFGS: 269 15:52:41 -49.715353 0.237271 BFGS: 270 15:52:41 -49.719383 0.165996 BFGS: 271 15:52:41 -49.722959 0.320316 BFGS: 272 15:52:42 -49.726198 0.240060 BFGS: 273 15:52:42 -49.729138 0.201738 BFGS: 274 15:52:42 -49.732001 0.116347 BFGS: 275 15:52:43 -49.733474 0.202639 BFGS: 276 15:52:43 -49.735455 0.114235 BFGS: 277 15:52:43 -49.736846 0.230159 BFGS: 278 15:52:43 -49.738480 0.209458 BFGS: 279 15:52:43 -49.739985 0.065639 BFGS: 280 15:52:43 -49.740834 0.156013 BFGS: 281 15:52:43 -49.741570 0.227050 BFGS: 282 15:52:43 -49.742612 0.096496 BFGS: 283 15:52:43 -49.743187 0.161838 BFGS: 284 15:52:44 -49.743942 0.126197 BFGS: 285 15:52:44 -49.744532 0.149741 BFGS: 286 15:52:44 -49.745248 0.079762 BFGS: 287 15:52:44 -49.745666 0.148484 BFGS: 288 15:52:44 -49.746196 0.138018 BFGS: 289 15:52:45 -49.746793 0.063828 BFGS: 290 15:52:45 -49.747086 0.116193 BFGS: 291 15:52:45 -49.747530 0.058134 BFGS: 292 15:52:45 -49.747846 0.050631 BFGS: 293 15:52:45 -49.748068 0.141758 BFGS: 294 15:52:45 -49.748188 0.046579 BFGS: 295 15:52:45 -49.748286 0.060671 BFGS: 296 15:52:45 -49.748368 0.072595 BFGS: 297 15:52:46 -49.748466 0.050103 BFGS: 298 15:52:46 -49.748492 0.092560 BFGS: 299 15:52:46 -49.748505 0.079408 BFGS: 300 15:52:46 -49.748543 0.059660 BFGS: 301 15:52:46 -49.748651 0.046210 BFGS: 302 15:52:46 -49.748757 0.072397 BFGS: 303 15:52:46 -49.748880 0.082636 BFGS: 304 15:52:46 -49.749226 0.080935 BFGS: 305 15:52:47 -49.749715 0.067245 BFGS: 306 15:52:47 -49.750334 0.070533 BFGS: 307 15:52:47 -49.750998 0.066957 BFGS: 308 15:52:47 -49.751606 0.059973 BFGS: 309 15:52:47 -49.752178 0.091644 BFGS: 310 15:52:47 -49.752723 0.118749 BFGS: 311 15:52:47 -49.753298 0.151989 BFGS: 312 15:52:47 -49.753939 0.169640 BFGS: 313 15:52:47 -49.754671 0.167726 BFGS: 314 15:52:48 -49.755422 0.130780 BFGS: 315 15:52:48 -49.756098 0.097827 BFGS: 316 15:52:48 -49.756708 0.103047 BFGS: 317 15:52:48 -49.757279 0.102724 BFGS: 318 15:52:48 -49.757823 0.102089 BFGS: 319 15:52:48 -49.758351 0.101329 BFGS: 320 15:52:48 -49.758873 0.101631 BFGS: 321 15:52:48 -49.759393 0.100241 BFGS: 322 15:52:48 -49.759916 0.104016 BFGS: 323 15:52:48 -49.760437 0.097105 BFGS: 324 15:52:49 -49.760964 0.105347 BFGS: 325 15:52:49 -49.761489 0.104706 BFGS: 326 15:52:49 -49.762020 0.106202 BFGS: 327 15:52:49 -49.762548 0.106037 BFGS: 328 15:52:49 -49.763083 0.107036 BFGS: 329 15:52:49 -49.763617 0.106827 BFGS: 330 15:52:49 -49.764161 0.108187 BFGS: 331 15:52:49 -49.764704 0.107654 BFGS: 332 15:52:49 -49.765265 0.110401 BFGS: 333 15:52:49 -49.765822 0.109529 BFGS: 334 15:52:49 -49.766403 0.113306 BFGS: 335 15:52:49 -49.766987 0.114316 BFGS: 336 15:52:49 -49.767591 0.117001 BFGS: 337 15:52:49 -49.768206 0.119279 BFGS: 338 15:52:49 -49.768837 0.122421 BFGS: 339 15:52:49 -49.769481 0.125816 BFGS: 340 15:52:49 -49.770140 0.129955 BFGS: 341 15:52:50 -49.770814 0.134480 BFGS: 342 15:52:50 -49.771502 0.139708 BFGS: 343 15:52:50 -49.772205 0.147997 BFGS: 344 15:52:50 -49.772922 0.157881 BFGS: 345 15:52:50 -49.773653 0.172354 BFGS: 346 15:52:50 -49.774401 0.180585 BFGS: 347 15:52:50 -49.775156 0.200413 BFGS: 348 15:52:50 -49.775938 0.201939 BFGS: 349 15:52:50 -49.776709 0.228656 BFGS: 350 15:52:50 -49.777528 0.228318 BFGS: 351 15:52:50 -49.778324 0.250066 BFGS: 352 15:52:50 -49.779188 0.253722 BFGS: 353 15:52:50 -49.780011 0.269144 BFGS: 354 15:52:50 -49.780940 0.273588 BFGS: 355 15:52:51 -49.781790 0.282539 BFGS: 356 15:52:51 -49.782764 0.288176 BFGS: 357 15:52:51 -49.783682 0.289009 BFGS: 358 15:52:51 -49.784686 0.292715 BFGS: 359 15:52:51 -49.785683 0.284614 BFGS: 360 15:52:51 -49.786725 0.285314 BFGS: 361 15:52:51 -49.787782 0.264900 BFGS: 362 15:52:51 -49.788833 0.266501 BFGS: 363 15:52:51 -49.789915 0.227909 BFGS: 364 15:52:52 -49.790920 0.232561 BFGS: 365 15:52:52 -49.791955 0.184115 BFGS: 366 15:52:52 -49.792871 0.177552 BFGS: 367 15:52:52 -49.793760 0.134422 BFGS: 368 15:52:52 -49.794515 0.114992 BFGS: 369 15:52:52 -49.795136 0.083287 BFGS: 370 15:52:53 -49.795626 0.057932 BFGS: 371 15:52:53 -49.795939 0.041131 BFGS: 372 15:52:53 -49.796114 0.017209 BFGS: 373 15:52:53 -49.796136 0.049753 BFGS: 374 15:52:53 -49.796148 0.041419 BFGS: 375 15:52:53 -49.796156 0.029806 BFGS: 376 15:52:53 -49.796168 0.027564 BFGS: 377 15:52:54 -49.796173 0.016967 BFGS: 378 15:52:54 -49.796180 0.015843 BFGS: 379 15:52:54 -49.796200 0.022601 BFGS: 380 15:52:54 -49.796242 0.030665 BFGS: 381 15:52:54 -49.796325 0.043201 BFGS: 382 15:52:54 -49.796442 0.044398 BFGS: 383 15:52:54 -49.796538 0.024874 BFGS: 384 15:52:54 -49.796562 0.005323 BFGS: 385 15:52:54 -49.796563 0.003326 BFGS: 386 15:52:54 -49.796563 0.000578 BFGS: 387 15:52:54 -49.796563 0.000326 BFGS: 388 15:52:54 -49.796563 0.000048 BFGS: 389 15:52:54 -49.796563 0.000004 BFGS: 390 15:52:54 -49.796563 0.000007 BFGS: 391 15:52:54 -49.796563 0.000001 BFGS: 392 15:52:54 -49.796563 0.000000 BFGS: 393 15:52:54 -49.796563 0.000000 BFGS: 394 15:52:54 -49.796563 0.000000 Minimization converged after 394 steps. Maximum force component: 3.3800064679865104e-09 eV/Angstrom Maximum stress component: 1.260663733749788e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.65974649 0.23125134 0.93196056] [0.34025351 0.76874866 0.43196056] [0.26874866 0.15974649 0.18196056] [0.73125134 0.84025351 0.68196056] [0.84025351 0.73125134 0.31803944] [0.15974649 0.26874866 0.81803944] [0.23125134 0.65974649 0.06803944] [0.76874866 0.34025351 0.56803944] [0.17800578 0.06336831 0.26476229] [0.82199422 0.93663169 0.76476229] [0.43663169 0.67800578 0.51476229] [0.56336831 0.32199422 0.01476229] [0.32199422 0.56336831 0.98523771] [0.67800578 0.43663169 0.48523771] [0.06336831 0.17800578 0.73523771] [0.93663169 0.82199422 0.23523771]] cellpar = Cell([[4.22239524980984, 1.9371357718563483e-36, -4.876768534451043e-37], [1.273225417899117e-35, 4.222395249809831, 4.704040111385609e-18], [1.8221048236509557e-38, 1.3434494317082584e-17, 10.47109119159371]]) forces = [[ 2.60560481e-09 -2.15879305e-09 -3.38000647e-09] [-2.60560481e-09 2.15879305e-09 -3.38000647e-09] [ 2.15879305e-09 2.60560481e-09 -3.38000647e-09] [-2.15879305e-09 -2.60560481e-09 -3.38000647e-09] [-2.60560481e-09 -2.15879305e-09 3.38000647e-09] [ 2.60560481e-09 2.15879305e-09 3.38000647e-09] [-2.15879305e-09 2.60560481e-09 3.38000647e-09] [ 2.15879305e-09 -2.60560481e-09 3.38000647e-09] [ 1.85538161e-09 1.58666390e-09 3.06242376e-09] [-1.85538161e-09 -1.58666390e-09 3.06242376e-09] [-1.58666390e-09 1.85538161e-09 3.06242376e-09] [ 1.58666390e-09 -1.85538161e-09 3.06242376e-09] [-1.85538161e-09 1.58666390e-09 -3.06242376e-09] [ 1.85538161e-09 -1.58666390e-09 -3.06242376e-09] [ 1.58666390e-09 1.85538161e-09 -3.06242376e-09] [-1.58666390e-09 -1.85538161e-09 -3.06242376e-09]] stress = [-1.26066373e-10 -1.26066373e-10 -9.89245445e-11 -2.48288650e-27 5.70951983e-31 5.78334922e-48] energy per atom = -3.0690432773928658 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.92909713 0.29905445 0.12597662] [0.05296338 0.18333488 0.21882133]] spacegroup = 92 cell = [[4.1409, 0, 0], [0, 4.1409, 0], [0, 0, 7.79]] ========================================= Step Time Energy fmax BFGS: 0 15:52:57 -39.811356 12.257453 BFGS: 1 15:52:57 -45.205409 4.461297 BFGS: 2 15:52:57 -47.406775 2.478804 BFGS: 3 15:52:57 -47.805446 1.972106 BFGS: 4 15:52:57 -47.903076 1.264220 BFGS: 5 15:52:57 -47.958446 0.659842 BFGS: 6 15:52:57 -48.001686 0.263066 BFGS: 7 15:52:57 -48.014364 0.141992 BFGS: 8 15:52:57 -48.015903 0.150529 BFGS: 9 15:52:57 -48.023354 0.196866 BFGS: 10 15:52:57 -48.031740 0.235556 BFGS: 11 15:52:57 -48.041479 0.248505 BFGS: 12 15:52:57 -48.050683 0.278735 BFGS: 13 15:52:57 -48.062834 0.226871 BFGS: 14 15:52:57 -48.075118 0.265500 BFGS: 15 15:52:57 -48.086377 0.291550 BFGS: 16 15:52:57 -48.097113 0.291309 BFGS: 17 15:52:57 -48.107417 0.300818 BFGS: 18 15:52:57 -48.117195 0.291531 BFGS: 19 15:52:57 -48.126271 0.265236 BFGS: 20 15:52:57 -48.134393 0.225102 BFGS: 21 15:52:57 -48.141288 0.177686 BFGS: 22 15:52:57 -48.146853 0.132600 BFGS: 23 15:52:57 -48.151363 0.097763 BFGS: 24 15:52:57 -48.155315 0.075820 BFGS: 25 15:52:57 -48.159230 0.073956 BFGS: 26 15:52:57 -48.163881 0.069812 BFGS: 27 15:52:57 -48.169531 0.060983 BFGS: 28 15:52:58 -48.176833 0.091923 BFGS: 29 15:52:58 -48.185883 0.127123 BFGS: 30 15:52:58 -48.196960 0.157931 BFGS: 31 15:52:58 -48.210249 0.183061 BFGS: 32 15:52:58 -48.225815 0.204563 BFGS: 33 15:52:58 -48.243615 0.221406 BFGS: 34 15:52:58 -48.263564 0.236006 BFGS: 35 15:52:58 -48.285548 0.246144 BFGS: 36 15:52:58 -48.309741 0.255937 BFGS: 37 15:52:58 -48.335405 0.260006 BFGS: 38 15:52:58 -48.362896 0.269460 BFGS: 39 15:52:58 -48.392118 0.262654 BFGS: 40 15:52:58 -48.423051 0.296647 BFGS: 41 15:52:58 -48.453017 0.532653 BFGS: 42 15:52:58 -48.489174 0.401239 BFGS: 43 15:52:59 -48.523339 0.628167 BFGS: 44 15:52:59 -48.557966 0.829631 BFGS: 45 15:52:59 -48.592761 1.020879 BFGS: 46 15:52:59 -48.609226 1.228494 BFGS: 47 15:52:59 -48.647583 1.426061 BFGS: 48 15:52:59 -48.685254 1.580424 BFGS: 49 15:53:00 -48.722358 1.738501 BFGS: 50 15:53:00 -48.758734 1.879611 BFGS: 51 15:53:00 -48.794284 2.014384 BFGS: 52 15:53:00 -48.828915 2.134508 BFGS: 53 15:53:00 -48.862584 2.243508 BFGS: 54 15:53:00 -48.895269 2.337147 BFGS: 55 15:53:00 -48.926985 2.416636 BFGS: 56 15:53:00 -48.957761 2.479195 BFGS: 57 15:53:00 -48.987632 2.524786 BFGS: 58 15:53:01 -49.016141 2.546738 BFGS: 59 15:53:01 -49.044140 2.543754 BFGS: 60 15:53:01 -49.071460 2.535165 BFGS: 61 15:53:01 -49.098029 2.491593 BFGS: 62 15:53:01 -49.123783 2.436883 BFGS: 63 15:53:01 -49.148588 2.342994 BFGS: 64 15:53:01 -49.172281 2.235688 BFGS: 65 15:53:01 -49.194623 2.085585 BFGS: 66 15:53:01 -49.215363 1.927850 BFGS: 67 15:53:01 -49.234588 1.728383 BFGS: 68 15:53:01 -49.251408 1.546317 BFGS: 69 15:53:01 -49.266053 1.324802 BFGS: 70 15:53:01 -49.278447 1.143330 BFGS: 71 15:53:01 -49.288711 0.927806 BFGS: 72 15:53:01 -49.296933 0.766915 BFGS: 73 15:53:01 -49.303382 0.596076 BFGS: 74 15:53:01 -49.308191 0.466132 BFGS: 75 15:53:01 -49.311621 0.349600 BFGS: 76 15:53:01 -49.313801 0.259245 BFGS: 77 15:53:01 -49.314945 0.187168 BFGS: 78 15:53:02 -49.315361 0.160478 BFGS: 79 15:53:02 -49.316485 0.114883 BFGS: 80 15:53:02 -49.318865 0.050716 BFGS: 81 15:53:02 -49.323525 0.042329 BFGS: 82 15:53:02 -49.326413 0.072129 BFGS: 83 15:53:02 -49.328335 0.095617 BFGS: 84 15:53:02 -49.329458 0.084426 BFGS: 85 15:53:02 -49.329738 0.032682 BFGS: 86 15:53:02 -49.329827 0.033095 BFGS: 87 15:53:02 -49.330079 0.091253 BFGS: 88 15:53:02 -49.330489 0.196197 BFGS: 89 15:53:02 -49.331483 0.370004 BFGS: 90 15:53:02 -49.333361 0.566893 BFGS: 91 15:53:02 -49.335274 0.674645 BFGS: 92 15:53:02 -49.337282 0.742335 BFGS: 93 15:53:02 -49.339342 0.790057 BFGS: 94 15:53:02 -49.341518 0.831662 BFGS: 95 15:53:02 -49.343840 0.849950 BFGS: 96 15:53:03 -49.346529 0.842032 BFGS: 97 15:53:03 -49.349471 0.806646 BFGS: 98 15:53:03 -49.352543 0.760425 BFGS: 99 15:53:03 -49.355603 0.708727 BFGS: 100 15:53:03 -49.358572 0.668754 BFGS: 101 15:53:03 -49.361425 0.628943 BFGS: 102 15:53:03 -49.364151 0.622266 BFGS: 103 15:53:03 -49.367354 0.683557 BFGS: 104 15:53:03 -49.370324 0.644409 BFGS: 105 15:53:03 -49.373070 0.613732 BFGS: 106 15:53:03 -49.375768 0.582821 BFGS: 107 15:53:03 -49.378398 0.560348 BFGS: 108 15:53:03 -49.381009 0.537610 BFGS: 109 15:53:03 -49.383563 0.522219 BFGS: 110 15:53:04 -49.386140 0.500520 BFGS: 111 15:53:04 -49.388623 0.498261 BFGS: 112 15:53:04 -49.391399 0.434783 BFGS: 113 15:53:04 -49.394008 0.393575 BFGS: 114 15:53:04 -49.396598 0.354675 BFGS: 115 15:53:04 -49.399220 0.317640 BFGS: 116 15:53:04 -49.401897 0.284048 BFGS: 117 15:53:04 -49.404639 0.256330 BFGS: 118 15:53:04 -49.407448 0.236831 BFGS: 119 15:53:04 -49.410316 0.226781 BFGS: 120 15:53:04 -49.413225 0.225560 BFGS: 121 15:53:04 -49.416151 0.230977 BFGS: 122 15:53:05 -49.419066 0.240320 BFGS: 123 15:53:05 -49.421941 0.251260 BFGS: 124 15:53:05 -49.424752 0.262153 BFGS: 125 15:53:05 -49.427474 0.271959 BFGS: 126 15:53:05 -49.430089 0.280061 BFGS: 127 15:53:05 -49.432577 0.286103 BFGS: 128 15:53:05 -49.434925 0.289889 BFGS: 129 15:53:05 -49.437119 0.291314 BFGS: 130 15:53:05 -49.439147 0.290336 BFGS: 131 15:53:05 -49.441001 0.286947 BFGS: 132 15:53:05 -49.442672 0.281168 BFGS: 133 15:53:05 -49.444157 0.273040 BFGS: 134 15:53:05 -49.445457 0.262615 BFGS: 135 15:53:05 -49.446576 0.249968 BFGS: 136 15:53:06 -49.447530 0.235163 BFGS: 137 15:53:06 -49.448342 0.218318 BFGS: 138 15:53:06 -49.449048 0.199468 BFGS: 139 15:53:06 -49.449700 0.178989 BFGS: 140 15:53:06 -49.450357 0.156733 BFGS: 141 15:53:06 -49.451072 0.134821 BFGS: 142 15:53:06 -49.451892 0.110412 BFGS: 143 15:53:06 -49.452807 0.095568 BFGS: 144 15:53:06 -49.453919 0.067417 BFGS: 145 15:53:06 -49.454909 0.078994 BFGS: 146 15:53:06 -49.456254 0.074070 BFGS: 147 15:53:06 -49.457431 0.074135 BFGS: 148 15:53:06 -49.458734 0.089144 BFGS: 149 15:53:06 -49.460019 0.097556 BFGS: 150 15:53:06 -49.461299 0.110630 BFGS: 151 15:53:06 -49.462514 0.119458 BFGS: 152 15:53:06 -49.463662 0.130850 BFGS: 153 15:53:06 -49.464714 0.137767 BFGS: 154 15:53:06 -49.465682 0.147660 BFGS: 155 15:53:06 -49.466554 0.151842 BFGS: 156 15:53:07 -49.467353 0.160922 BFGS: 157 15:53:07 -49.468070 0.161572 BFGS: 158 15:53:07 -49.468738 0.171424 BFGS: 159 15:53:07 -49.469336 0.166757 BFGS: 160 15:53:07 -49.469914 0.180501 BFGS: 161 15:53:07 -49.470424 0.167695 BFGS: 162 15:53:07 -49.470940 0.186058 BFGS: 163 15:53:07 -49.471393 0.170137 BFGS: 164 15:53:07 -49.471858 0.181876 BFGS: 165 15:53:07 -49.472281 0.172512 BFGS: 166 15:53:07 -49.472708 0.176637 BFGS: 167 15:53:07 -49.473113 0.171384 BFGS: 168 15:53:07 -49.473517 0.172040 BFGS: 169 15:53:07 -49.473908 0.168370 BFGS: 170 15:53:08 -49.474299 0.167475 BFGS: 171 15:53:08 -49.474682 0.164317 BFGS: 172 15:53:08 -49.475064 0.162706 BFGS: 173 15:53:08 -49.475440 0.159558 BFGS: 174 15:53:08 -49.475817 0.157659 BFGS: 175 15:53:08 -49.476189 0.154240 BFGS: 176 15:53:08 -49.476563 0.152357 BFGS: 177 15:53:08 -49.476932 0.148389 BFGS: 178 15:53:08 -49.477304 0.146930 BFGS: 179 15:53:08 -49.477670 0.141882 BFGS: 180 15:53:08 -49.478041 0.141655 BFGS: 181 15:53:08 -49.478404 0.134396 BFGS: 182 15:53:08 -49.478775 0.136552 BFGS: 183 15:53:09 -49.479133 0.126439 BFGS: 184 15:53:09 -49.479503 0.129035 BFGS: 185 15:53:09 -49.479860 0.120065 BFGS: 186 15:53:09 -49.480225 0.119665 BFGS: 187 15:53:09 -49.480584 0.113352 BFGS: 188 15:53:09 -49.480945 0.111046 BFGS: 189 15:53:09 -49.481303 0.106041 BFGS: 190 15:53:09 -49.481663 0.103008 BFGS: 191 15:53:09 -49.482020 0.098596 BFGS: 192 15:53:09 -49.482377 0.095338 BFGS: 193 15:53:09 -49.482733 0.091255 BFGS: 194 15:53:10 -49.483089 0.087993 BFGS: 195 15:53:10 -49.483444 0.084142 BFGS: 196 15:53:10 -49.483798 0.080988 BFGS: 197 15:53:10 -49.484151 0.077313 BFGS: 198 15:53:10 -49.484504 0.074353 BFGS: 199 15:53:10 -49.484856 0.070805 BFGS: 200 15:53:10 -49.485207 0.068144 BFGS: 201 15:53:10 -49.485557 0.064645 BFGS: 202 15:53:10 -49.485907 0.062457 BFGS: 203 15:53:10 -49.486254 0.058819 BFGS: 204 15:53:10 -49.486602 0.057430 BFGS: 205 15:53:10 -49.486946 0.053257 BFGS: 206 15:53:10 -49.487293 0.053138 BFGS: 207 15:53:11 -49.487633 0.048097 BFGS: 208 15:53:11 -49.487978 0.049044 BFGS: 209 15:53:11 -49.488314 0.044044 BFGS: 210 15:53:11 -49.488655 0.044801 BFGS: 211 15:53:11 -49.488987 0.040957 BFGS: 212 15:53:11 -49.489324 0.041230 BFGS: 213 15:53:11 -49.489651 0.040259 BFGS: 214 15:53:11 -49.489982 0.039490 BFGS: 215 15:53:11 -49.490303 0.039586 BFGS: 216 15:53:11 -49.490629 0.038259 BFGS: 217 15:53:11 -49.490942 0.038879 BFGS: 218 15:53:11 -49.491259 0.037222 BFGS: 219 15:53:11 -49.491564 0.037935 BFGS: 220 15:53:11 -49.491871 0.036439 BFGS: 221 15:53:11 -49.492167 0.036836 BFGS: 222 15:53:11 -49.492463 0.035655 BFGS: 223 15:53:11 -49.492749 0.035698 BFGS: 224 15:53:11 -49.493032 0.034740 BFGS: 225 15:53:11 -49.493305 0.034497 BFGS: 226 15:53:12 -49.493574 0.033675 BFGS: 227 15:53:12 -49.493834 0.033171 BFGS: 228 15:53:12 -49.494088 0.032565 BFGS: 229 15:53:12 -49.494331 0.031646 BFGS: 230 15:53:12 -49.494571 0.035922 BFGS: 231 15:53:12 -49.494796 0.033476 BFGS: 232 15:53:12 -49.495021 0.042299 BFGS: 233 15:53:12 -49.495227 0.035685 BFGS: 234 15:53:12 -49.495437 0.051256 BFGS: 235 15:53:12 -49.495625 0.041804 BFGS: 236 15:53:12 -49.495819 0.057607 BFGS: 237 15:53:12 -49.495999 0.052910 BFGS: 238 15:53:12 -49.496184 0.065032 BFGS: 239 15:53:12 -49.496366 0.065315 BFGS: 240 15:53:12 -49.496561 0.076374 BFGS: 241 15:53:12 -49.496770 0.079868 BFGS: 242 15:53:12 -49.497018 0.092544 BFGS: 243 15:53:12 -49.497313 0.098450 BFGS: 244 15:53:12 -49.497719 0.116966 BFGS: 245 15:53:12 -49.498247 0.124859 BFGS: 246 15:53:12 -49.498905 0.150879 BFGS: 247 15:53:12 -49.499660 0.157346 BFGS: 248 15:53:12 -49.500664 0.182165 BFGS: 249 15:53:12 -49.501838 0.193004 BFGS: 250 15:53:12 -49.503103 0.205959 BFGS: 251 15:53:13 -49.504296 0.203631 BFGS: 252 15:53:13 -49.505219 0.202230 BFGS: 253 15:53:13 -49.506008 0.202941 BFGS: 254 15:53:13 -49.506740 0.202708 BFGS: 255 15:53:13 -49.507432 0.202334 BFGS: 256 15:53:13 -49.508098 0.201763 BFGS: 257 15:53:13 -49.508744 0.201087 BFGS: 258 15:53:13 -49.509376 0.200397 BFGS: 259 15:53:13 -49.509996 0.199704 BFGS: 260 15:53:13 -49.510605 0.199054 BFGS: 261 15:53:13 -49.511207 0.198448 BFGS: 262 15:53:13 -49.511806 0.197894 BFGS: 263 15:53:13 -49.512503 0.175673 BFGS: 264 15:53:13 -49.513158 0.160038 BFGS: 265 15:53:13 -49.513805 0.146599 BFGS: 266 15:53:13 -49.514412 0.137734 BFGS: 267 15:53:13 -49.514985 0.131607 BFGS: 268 15:53:14 -49.515527 0.126840 BFGS: 269 15:53:14 -49.516042 0.123107 BFGS: 270 15:53:14 -49.516533 0.119973 BFGS: 271 15:53:14 -49.517002 0.117302 BFGS: 272 15:53:14 -49.517451 0.114960 BFGS: 273 15:53:14 -49.517883 0.112874 BFGS: 274 15:53:14 -49.518299 0.110962 BFGS: 275 15:53:14 -49.518701 0.109134 BFGS: 276 15:53:14 -49.519091 0.107281 BFGS: 277 15:53:14 -49.519474 0.105270 BFGS: 278 15:53:14 -49.519851 0.102911 BFGS: 279 15:53:14 -49.520226 0.099922 BFGS: 280 15:53:14 -49.520604 0.096108 BFGS: 281 15:53:14 -49.520985 0.091531 BFGS: 282 15:53:14 -49.521371 0.086491 BFGS: 283 15:53:14 -49.521762 0.081112 BFGS: 284 15:53:14 -49.522155 0.075658 BFGS: 285 15:53:15 -49.522552 0.069994 BFGS: 286 15:53:15 -49.522952 0.063984 BFGS: 287 15:53:15 -49.523357 0.056963 BFGS: 288 15:53:15 -49.523777 0.048371 BFGS: 289 15:53:15 -49.524236 0.056994 BFGS: 290 15:53:15 -49.524769 0.073655 BFGS: 291 15:53:15 -49.525256 0.078947 BFGS: 292 15:53:15 -49.525708 0.085148 BFGS: 293 15:53:15 -49.526143 0.100078 BFGS: 294 15:53:15 -49.526568 0.117744 BFGS: 295 15:53:15 -49.526990 0.135443 BFGS: 296 15:53:15 -49.527409 0.153552 BFGS: 297 15:53:15 -49.527829 0.172306 BFGS: 298 15:53:15 -49.528250 0.191864 BFGS: 299 15:53:15 -49.528674 0.212338 BFGS: 300 15:53:15 -49.529101 0.233806 BFGS: 301 15:53:15 -49.529533 0.256324 BFGS: 302 15:53:15 -49.529971 0.279925 BFGS: 303 15:53:15 -49.530417 0.304625 BFGS: 304 15:53:15 -49.530874 0.330420 BFGS: 305 15:53:16 -49.531343 0.357277 BFGS: 306 15:53:16 -49.531827 0.385133 BFGS: 307 15:53:16 -49.532330 0.413889 BFGS: 308 15:53:16 -49.532856 0.443400 BFGS: 309 15:53:16 -49.533408 0.473470 BFGS: 310 15:53:16 -49.533993 0.503834 BFGS: 311 15:53:16 -49.534616 0.534155 BFGS: 312 15:53:16 -49.535282 0.564004 BFGS: 313 15:53:16 -49.535999 0.592852 BFGS: 314 15:53:16 -49.536772 0.620061 BFGS: 315 15:53:16 -49.537607 0.644874 BFGS: 316 15:53:16 -49.538508 0.666418 BFGS: 317 15:53:16 -49.539480 0.683719 BFGS: 318 15:53:16 -49.540521 0.695728 BFGS: 319 15:53:16 -49.541627 0.701374 BFGS: 320 15:53:16 -49.542790 0.699639 BFGS: 321 15:53:16 -49.543995 0.689660 BFGS: 322 15:53:16 -49.545222 0.670828 BFGS: 323 15:53:16 -49.546448 0.642883 BFGS: 324 15:53:16 -49.547645 0.605955 BFGS: 325 15:53:16 -49.548786 0.560548 BFGS: 326 15:53:16 -49.549847 0.507450 BFGS: 327 15:53:16 -49.550805 0.447601 BFGS: 328 15:53:16 -49.551647 0.381953 BFGS: 329 15:53:16 -49.552361 0.311345 BFGS: 330 15:53:17 -49.552941 0.236376 BFGS: 331 15:53:17 -49.553386 0.157320 BFGS: 332 15:53:17 -49.553697 0.074630 BFGS: 333 15:53:17 -49.553881 0.036019 BFGS: 334 15:53:17 -49.553945 0.068565 BFGS: 335 15:53:17 -49.554035 0.110033 BFGS: 336 15:53:17 -49.554088 0.122717 BFGS: 337 15:53:17 -49.554133 0.120100 BFGS: 338 15:53:17 -49.554194 0.114467 BFGS: 339 15:53:17 -49.554333 0.114928 BFGS: 340 15:53:17 -49.554662 0.147771 BFGS: 341 15:53:17 -49.555467 0.238279 BFGS: 342 15:53:17 -49.556962 0.369198 BFGS: 343 15:53:17 -49.558899 0.493637 BFGS: 344 15:53:17 -49.561046 0.594977 BFGS: 345 15:53:17 -49.563313 0.667848 BFGS: 346 15:53:17 -49.565125 0.703963 BFGS: 347 15:53:17 -49.566766 0.723390 BFGS: 348 15:53:17 -49.568347 0.733609 BFGS: 349 15:53:17 -49.569874 0.736806 BFGS: 350 15:53:17 -49.571372 0.735038 BFGS: 351 15:53:17 -49.572830 0.728447 BFGS: 352 15:53:18 -49.574277 0.718728 BFGS: 353 15:53:18 -49.575664 0.703988 BFGS: 354 15:53:18 -49.577103 0.689473 BFGS: 355 15:53:18 -49.578337 0.663617 BFGS: 356 15:53:18 -49.579909 0.653603 BFGS: 357 15:53:18 -49.581050 0.619910 BFGS: 358 15:53:18 -49.582348 0.594559 BFGS: 359 15:53:18 -49.583523 0.559208 BFGS: 360 15:53:18 -49.584735 0.523269 BFGS: 361 15:53:18 -49.585888 0.480383 BFGS: 362 15:53:18 -49.587065 0.434571 BFGS: 363 15:53:18 -49.588194 0.380225 BFGS: 364 15:53:18 -49.589381 0.323092 BFGS: 365 15:53:18 -49.590504 0.248274 BFGS: 366 15:53:18 -49.591922 0.230747 BFGS: 367 15:53:18 -49.592592 0.097869 BFGS: 368 15:53:18 -49.593359 0.202449 BFGS: 369 15:53:18 -49.593875 0.212524 BFGS: 370 15:53:18 -49.594366 0.207203 BFGS: 371 15:53:18 -49.594839 0.197849 BFGS: 372 15:53:18 -49.595298 0.185985 BFGS: 373 15:53:18 -49.595751 0.170996 BFGS: 374 15:53:18 -49.596205 0.152652 BFGS: 375 15:53:18 -49.596674 0.130032 BFGS: 376 15:53:18 -49.597181 0.102452 BFGS: 377 15:53:18 -49.597755 0.076489 BFGS: 378 15:53:18 -49.598101 0.032320 BFGS: 379 15:53:18 -49.598375 0.032140 BFGS: 380 15:53:18 -49.598477 0.020645 BFGS: 381 15:53:18 -49.598485 0.028775 BFGS: 382 15:53:18 -49.598506 0.010598 BFGS: 383 15:53:18 -49.598512 0.006445 BFGS: 384 15:53:18 -49.598521 0.003473 BFGS: 385 15:53:19 -49.598522 0.002296 BFGS: 386 15:53:19 -49.598521 0.002014 BFGS: 387 15:53:19 -49.598521 0.000565 BFGS: 388 15:53:19 -49.598521 0.000222 BFGS: 389 15:53:19 -49.598521 0.000048 BFGS: 390 15:53:19 -49.598521 0.000018 BFGS: 391 15:53:19 -49.598521 0.000011 BFGS: 392 15:53:19 -49.598521 0.000006 BFGS: 393 15:53:19 -49.598521 0.000001 BFGS: 394 15:53:19 -49.598521 0.000000 BFGS: 395 15:53:19 -49.598521 0.000000 BFGS: 396 15:53:19 -49.598521 0.000000 Minimization converged after 396 steps. Maximum force component: 1.8308216106262314e-09 eV/Angstrom Maximum stress component: 9.468037096403361e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.93347702 0.19200092 0.1272891 ] [0.06652298 0.80799908 0.6272891 ] [0.30799908 0.43347702 0.3772891 ] [0.69200092 0.56652298 0.8772891 ] [0.56652298 0.69200092 0.1227109 ] [0.43347702 0.30799908 0.6227109 ] [0.19200092 0.93347702 0.8727109 ] [0.80799908 0.06652298 0.3727109 ] [0.98585453 0.2335468 0.21340418] [0.01414547 0.7664532 0.71340418] [0.2664532 0.48585453 0.46340418] [0.7335468 0.51414547 0.96340418] [0.51414547 0.7335468 0.03659582] [0.48585453 0.2664532 0.53659582] [0.2335468 0.98585453 0.78659582] [0.7664532 0.01414547 0.28659582]] cellpar = Cell([[3.884258494130736, 2.4027395374163183e-36, -1.3790607447235847e-34], [-4.970136440443944e-36, 3.8842584941307297, 2.140209800966538e-16], [-2.3927269942942144e-34, 4.464213133769262e-16, 11.596784824464475]]) forces = [[ 2.53911995e-10 6.19251079e-10 -1.83082161e-09] [-2.53911995e-10 -6.19251079e-10 -1.83082161e-09] [-6.19251079e-10 2.53911995e-10 -1.83082161e-09] [ 6.19251079e-10 -2.53911995e-10 -1.83082161e-09] [-2.53911995e-10 6.19251079e-10 1.83082161e-09] [ 2.53911995e-10 -6.19251079e-10 1.83082161e-09] [ 6.19251079e-10 2.53911995e-10 1.83082161e-09] [-6.19251079e-10 -2.53911995e-10 1.83082161e-09] [-9.50002347e-10 -1.22600920e-09 7.42775633e-10] [ 9.50002347e-10 1.22600920e-09 7.42775633e-10] [ 1.22600920e-09 -9.50002347e-10 7.42775633e-10] [-1.22600920e-09 9.50002347e-10 7.42775633e-10] [ 9.50002347e-10 -1.22600920e-09 -7.42775633e-10] [-9.50002347e-10 1.22600920e-09 -7.42775633e-10] [-1.22600920e-09 -9.50002347e-10 -7.42775633e-10] [ 1.22600920e-09 9.50002347e-10 -7.42775633e-10]] stress = [ 1.69291946e-11 1.69291946e-11 -9.46803710e-11 4.56540448e-26 -2.80204234e-31 1.23987249e-46] energy per atom = -3.0566656930731386 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O'] representative atom coordinates = [[0.8100756 0.35315499 0.00646639] [0.22091196 0.03544087 0.28718425]] spacegroup = 92 cell = [[3.326, 0, 0], [0, 3.326, 0], [0, 0, 11.3164]] ========================================= Step Time Energy fmax BFGS: 0 15:53:21 -36.157949 9.675248 BFGS: 1 15:53:22 -41.581859 4.472732 BFGS: 2 15:53:22 -43.414451 3.710830 BFGS: 3 15:53:22 -44.009356 3.296044 BFGS: 4 15:53:22 -44.529869 2.970775 BFGS: 5 15:53:22 -45.005513 2.277105 BFGS: 6 15:53:22 -45.399491 2.149868 BFGS: 7 15:53:22 -45.796667 1.894182 BFGS: 8 15:53:22 -46.164197 1.716263 BFGS: 9 15:53:22 -46.517773 1.524701 BFGS: 10 15:53:22 -46.833535 1.298985 BFGS: 11 15:53:22 -47.120024 1.091005 BFGS: 12 15:53:22 -47.368549 0.903700 BFGS: 13 15:53:22 -47.589678 0.753264 BFGS: 14 15:53:22 -47.776288 0.657884 BFGS: 15 15:53:22 -47.932703 0.594508 BFGS: 16 15:53:22 -48.063727 0.554740 BFGS: 17 15:53:22 -48.155747 0.506883 BFGS: 18 15:53:22 -48.238463 0.309284 BFGS: 19 15:53:22 -48.317518 0.437686 BFGS: 20 15:53:22 -48.396170 0.618978 BFGS: 21 15:53:22 -48.473498 0.822500 BFGS: 22 15:53:22 -48.547997 1.031349 BFGS: 23 15:53:22 -48.619801 1.204063 BFGS: 24 15:53:22 -48.689287 1.314387 BFGS: 25 15:53:23 -48.756894 1.336706 BFGS: 26 15:53:23 -48.822608 1.253995 BFGS: 27 15:53:23 -48.885315 1.069261 BFGS: 28 15:53:23 -48.942540 0.816185 BFGS: 29 15:53:23 -48.991416 0.551092 BFGS: 30 15:53:23 -49.030440 0.385394 BFGS: 31 15:53:23 -49.058855 0.301296 BFGS: 32 15:53:23 -49.078525 0.269048 BFGS: 33 15:53:23 -49.088913 0.168296 BFGS: 34 15:53:23 -49.094244 0.551638 BFGS: 35 15:53:23 -49.103018 0.229058 BFGS: 36 15:53:23 -49.121644 0.513912 BFGS: 37 15:53:23 -49.147538 0.866885 BFGS: 38 15:53:23 -49.177756 1.095950 BFGS: 39 15:53:23 -49.208771 1.211092 BFGS: 40 15:53:23 -49.238488 1.242947 BFGS: 41 15:53:23 -49.266009 1.210792 BFGS: 42 15:53:23 -49.290948 1.132390 BFGS: 43 15:53:23 -49.313061 1.021300 BFGS: 44 15:53:23 -49.332190 0.888195 BFGS: 45 15:53:23 -49.348263 0.741610 BFGS: 46 15:53:23 -49.361294 0.588489 BFGS: 47 15:53:23 -49.371375 0.434604 BFGS: 48 15:53:23 -49.378667 0.284984 BFGS: 49 15:53:23 -49.383388 0.144580 BFGS: 50 15:53:23 -49.385811 0.033091 BFGS: 51 15:53:23 -49.386359 0.047913 BFGS: 52 15:53:23 -49.386437 0.041882 BFGS: 53 15:53:23 -49.386807 0.024981 BFGS: 54 15:53:23 -49.387273 0.099391 BFGS: 55 15:53:23 -49.388374 0.249253 BFGS: 56 15:53:23 -49.390147 0.400454 BFGS: 57 15:53:23 -49.392416 0.508153 BFGS: 58 15:53:23 -49.395081 0.576736 BFGS: 59 15:53:23 -49.398013 0.613210 BFGS: 60 15:53:23 -49.401087 0.623405 BFGS: 61 15:53:23 -49.404189 0.611918 BFGS: 62 15:53:23 -49.407211 0.582619 BFGS: 63 15:53:23 -49.410060 0.538871 BFGS: 64 15:53:23 -49.412657 0.483610 BFGS: 65 15:53:24 -49.414942 0.419358 BFGS: 66 15:53:24 -49.416872 0.348252 BFGS: 67 15:53:24 -49.418418 0.272080 BFGS: 68 15:53:24 -49.419568 0.192358 BFGS: 69 15:53:24 -49.420323 0.110425 BFGS: 70 15:53:24 -49.420700 0.042055 BFGS: 71 15:53:24 -49.420778 0.034290 BFGS: 72 15:53:24 -49.420832 0.031434 BFGS: 73 15:53:24 -49.421068 0.080237 BFGS: 74 15:53:24 -49.421545 0.138572 BFGS: 75 15:53:24 -49.422301 0.183929 BFGS: 76 15:53:24 -49.423311 0.217679 BFGS: 77 15:53:24 -49.424529 0.241040 BFGS: 78 15:53:24 -49.425886 0.257450 BFGS: 79 15:53:24 -49.427339 0.267939 BFGS: 80 15:53:24 -49.428842 0.273803 BFGS: 81 15:53:24 -49.430350 0.274222 BFGS: 82 15:53:24 -49.431876 0.266139 BFGS: 83 15:53:24 -49.433427 0.234214 BFGS: 84 15:53:24 -49.435598 0.387344 BFGS: 85 15:53:24 -49.437939 0.405172 BFGS: 86 15:53:24 -49.440338 0.421196 BFGS: 87 15:53:24 -49.442734 0.428184 BFGS: 88 15:53:24 -49.445121 0.426737 BFGS: 89 15:53:24 -49.447481 0.421286 BFGS: 90 15:53:24 -49.449795 0.413901 BFGS: 91 15:53:24 -49.452052 0.406202 BFGS: 92 15:53:24 -49.454243 0.399689 BFGS: 93 15:53:24 -49.456361 0.407391 BFGS: 94 15:53:24 -49.458401 0.425092 BFGS: 95 15:53:24 -49.460362 0.443118 BFGS: 96 15:53:24 -49.462245 0.461389 BFGS: 97 15:53:24 -49.464053 0.479788 BFGS: 98 15:53:24 -49.465794 0.498168 BFGS: 99 15:53:24 -49.467477 0.516361 BFGS: 100 15:53:24 -49.469115 0.534194 BFGS: 101 15:53:24 -49.470721 0.551501 BFGS: 102 15:53:24 -49.472309 0.568135 BFGS: 103 15:53:25 -49.473893 0.594921 BFGS: 104 15:53:25 -49.475486 0.627290 BFGS: 105 15:53:25 -49.477099 0.659261 BFGS: 106 15:53:25 -49.478740 0.690579 BFGS: 107 15:53:25 -49.480417 0.721107 BFGS: 108 15:53:25 -49.482133 0.750793 BFGS: 109 15:53:25 -49.483893 0.779641 BFGS: 110 15:53:25 -49.485696 0.807679 BFGS: 111 15:53:25 -49.487546 0.834941 BFGS: 112 15:53:25 -49.489441 0.861460 BFGS: 113 15:53:25 -49.491382 0.887251 BFGS: 114 15:53:25 -49.493368 0.912302 BFGS: 115 15:53:25 -49.495400 0.936569 BFGS: 116 15:53:25 -49.497479 0.959973 BFGS: 117 15:53:26 -49.499603 0.982389 BFGS: 118 15:53:26 -49.501775 1.003654 BFGS: 119 15:53:26 -49.503996 1.023558 BFGS: 120 15:53:26 -49.506265 1.041843 BFGS: 121 15:53:26 -49.508607 1.056842 BFGS: 122 15:53:26 -49.510879 1.074364 BFGS: 123 15:53:26 -49.513249 1.088974 BFGS: 124 15:53:26 -49.515704 1.100314 BFGS: 125 15:53:26 -49.518236 1.107844 BFGS: 126 15:53:26 -49.520838 1.110937 BFGS: 127 15:53:26 -49.523505 1.108849 BFGS: 128 15:53:26 -49.526235 1.100725 BFGS: 129 15:53:26 -49.529023 1.085581 BFGS: 130 15:53:26 -49.531862 1.062292 BFGS: 131 15:53:26 -49.534743 1.029566 BFGS: 132 15:53:26 -49.537649 0.985911 BFGS: 133 15:53:26 -49.540558 0.929557 BFGS: 134 15:53:26 -49.543437 0.858329 BFGS: 135 15:53:26 -49.546235 0.769400 BFGS: 136 15:53:26 -49.548882 0.658729 BFGS: 137 15:53:26 -49.551273 0.519576 BFGS: 138 15:53:26 -49.553241 0.336677 BFGS: 139 15:53:26 -49.554295 0.167864 BFGS: 140 15:53:26 -49.554915 0.104771 BFGS: 141 15:53:26 -49.555825 0.130249 BFGS: 142 15:53:26 -49.556203 0.200826 BFGS: 143 15:53:26 -49.556495 0.270429 BFGS: 144 15:53:26 -49.556864 0.336242 BFGS: 145 15:53:26 -49.557598 0.412096 BFGS: 146 15:53:26 -49.558432 0.432499 BFGS: 147 15:53:26 -49.559351 0.399241 BFGS: 148 15:53:26 -49.560234 0.309356 BFGS: 149 15:53:26 -49.560719 0.200355 BFGS: 150 15:53:26 -49.560884 0.163084 BFGS: 151 15:53:26 -49.561201 0.136696 BFGS: 152 15:53:26 -49.561570 0.153761 BFGS: 153 15:53:26 -49.562443 0.194893 BFGS: 154 15:53:26 -49.563139 0.193919 BFGS: 155 15:53:26 -49.563711 0.176248 BFGS: 156 15:53:26 -49.564197 0.152511 BFGS: 157 15:53:26 -49.564602 0.125964 BFGS: 158 15:53:26 -49.564923 0.097931 BFGS: 159 15:53:26 -49.565158 0.069180 BFGS: 160 15:53:26 -49.565305 0.040464 BFGS: 161 15:53:26 -49.565360 0.014570 BFGS: 162 15:53:26 -49.565361 0.011903 BFGS: 163 15:53:26 -49.565362 0.010912 BFGS: 164 15:53:26 -49.565362 0.010000 BFGS: 165 15:53:26 -49.565364 0.010254 BFGS: 166 15:53:26 -49.565367 0.012776 BFGS: 167 15:53:26 -49.565374 0.018882 BFGS: 168 15:53:26 -49.565394 0.030708 BFGS: 169 15:53:27 -49.565445 0.053095 BFGS: 170 15:53:27 -49.565584 0.104809 BFGS: 171 15:53:27 -49.565826 0.223543 BFGS: 172 15:53:27 -49.566393 0.278121 BFGS: 173 15:53:27 -49.567004 0.302054 BFGS: 174 15:53:27 -49.567639 0.302348 BFGS: 175 15:53:27 -49.568276 0.288474 BFGS: 176 15:53:27 -49.568898 0.271155 BFGS: 177 15:53:27 -49.569508 0.251700 BFGS: 178 15:53:27 -49.570116 0.232957 BFGS: 179 15:53:27 -49.570743 0.214177 BFGS: 180 15:53:27 -49.571412 0.204415 BFGS: 181 15:53:27 -49.572176 0.183197 BFGS: 182 15:53:27 -49.572933 0.235637 BFGS: 183 15:53:27 -49.573885 0.227727 BFGS: 184 15:53:27 -49.575088 0.257424 BFGS: 185 15:53:27 -49.576720 0.279983 BFGS: 186 15:53:27 -49.578553 0.308578 BFGS: 187 15:53:27 -49.580625 0.326868 BFGS: 188 15:53:27 -49.582945 0.348168 BFGS: 189 15:53:27 -49.585590 0.357332 BFGS: 190 15:53:27 -49.588678 0.378972 BFGS: 191 15:53:27 -49.592051 0.376801 BFGS: 192 15:53:27 -49.596415 0.406750 BFGS: 193 15:53:27 -49.600852 0.397817 BFGS: 194 15:53:27 -49.607414 0.422838 BFGS: 195 15:53:27 -49.613739 0.396728 BFGS: 196 15:53:27 -49.625240 0.465671 BFGS: 197 15:53:27 -49.634594 0.367841 BFGS: 198 15:53:27 -49.645846 0.545342 BFGS: 199 15:53:27 -49.660368 0.361859 BFGS: 200 15:53:28 -49.669093 0.499908 BFGS: 201 15:53:28 -49.678212 0.432830 BFGS: 202 15:53:28 -49.687498 0.334337 BFGS: 203 15:53:28 -49.691953 0.368597 BFGS: 204 15:53:28 -49.701133 0.200012 BFGS: 205 15:53:28 -49.705074 0.407477 BFGS: 206 15:53:28 -49.707356 0.461644 BFGS: 207 15:53:28 -49.710461 0.486159 BFGS: 208 15:53:28 -49.713298 0.419862 BFGS: 209 15:53:28 -49.716514 0.439466 BFGS: 210 15:53:28 -49.719208 0.381139 BFGS: 211 15:53:28 -49.721802 0.373881 BFGS: 212 15:53:28 -49.724215 0.318809 BFGS: 213 15:53:28 -49.726296 0.323490 BFGS: 214 15:53:28 -49.728412 0.269654 BFGS: 215 15:53:28 -49.730218 0.283871 BFGS: 216 15:53:28 -49.732340 0.279695 BFGS: 217 15:53:28 -49.734183 0.223766 BFGS: 218 15:53:28 -49.735623 0.249966 BFGS: 219 15:53:28 -49.737128 0.209672 BFGS: 220 15:53:28 -49.738411 0.219864 BFGS: 221 15:53:28 -49.739681 0.190855 BFGS: 222 15:53:28 -49.740800 0.193824 BFGS: 223 15:53:29 -49.741884 0.164970 BFGS: 224 15:53:29 -49.742823 0.171015 BFGS: 225 15:53:29 -49.743744 0.137482 BFGS: 226 15:53:29 -49.744501 0.151352 BFGS: 227 15:53:29 -49.745261 0.114214 BFGS: 228 15:53:29 -49.745854 0.131306 BFGS: 229 15:53:29 -49.746444 0.097409 BFGS: 230 15:53:29 -49.746890 0.108838 BFGS: 231 15:53:29 -49.747311 0.077741 BFGS: 232 15:53:29 -49.747606 0.087789 BFGS: 233 15:53:29 -49.747865 0.051835 BFGS: 234 15:53:29 -49.748000 0.076856 BFGS: 235 15:53:29 -49.748102 0.041526 BFGS: 236 15:53:29 -49.748118 0.059918 BFGS: 237 15:53:29 -49.748150 0.056701 BFGS: 238 15:53:29 -49.748302 0.077162 BFGS: 239 15:53:29 -49.748467 0.045075 BFGS: 240 15:53:29 -49.748753 0.111519 BFGS: 241 15:53:29 -49.748952 0.074714 BFGS: 242 15:53:29 -49.749402 0.061554 BFGS: 243 15:53:29 -49.749955 0.055976 BFGS: 244 15:53:29 -49.750632 0.054834 BFGS: 245 15:53:29 -49.751288 0.060350 BFGS: 246 15:53:29 -49.751904 0.056694 BFGS: 247 15:53:29 -49.752524 0.088619 BFGS: 248 15:53:30 -49.753091 0.068035 BFGS: 249 15:53:30 -49.753650 0.073169 BFGS: 250 15:53:30 -49.754190 0.068383 BFGS: 251 15:53:30 -49.754719 0.067058 BFGS: 252 15:53:30 -49.755237 0.061430 BFGS: 253 15:53:30 -49.755748 0.058684 BFGS: 254 15:53:30 -49.756251 0.061212 BFGS: 255 15:53:30 -49.756751 0.069036 BFGS: 256 15:53:30 -49.757244 0.072297 BFGS: 257 15:53:30 -49.757733 0.084163 BFGS: 258 15:53:30 -49.758215 0.087090 BFGS: 259 15:53:30 -49.758696 0.097455 BFGS: 260 15:53:30 -49.759172 0.101846 BFGS: 261 15:53:30 -49.759645 0.109940 BFGS: 262 15:53:30 -49.760118 0.113800 BFGS: 263 15:53:30 -49.760589 0.120906 BFGS: 264 15:53:30 -49.761063 0.122926 BFGS: 265 15:53:30 -49.761536 0.130307 BFGS: 266 15:53:30 -49.762021 0.129534 BFGS: 267 15:53:30 -49.762501 0.138029 BFGS: 268 15:53:30 -49.763006 0.136235 BFGS: 269 15:53:30 -49.763508 0.143061 BFGS: 270 15:53:30 -49.764047 0.141942 BFGS: 271 15:53:31 -49.764585 0.147550 BFGS: 272 15:53:31 -49.765177 0.145843 BFGS: 273 15:53:31 -49.765748 0.152422 BFGS: 274 15:53:31 -49.766401 0.150509 BFGS: 275 15:53:31 -49.767022 0.155584 BFGS: 276 15:53:31 -49.767714 0.157021 BFGS: 277 15:53:31 -49.768420 0.157812 BFGS: 278 15:53:31 -49.769162 0.162022 BFGS: 279 15:53:31 -49.769948 0.160470 BFGS: 280 15:53:31 -49.770750 0.165848 BFGS: 281 15:53:31 -49.771610 0.164337 BFGS: 282 15:53:31 -49.772486 0.168096 BFGS: 283 15:53:31 -49.773421 0.166844 BFGS: 284 15:53:31 -49.774377 0.169040 BFGS: 285 15:53:31 -49.775388 0.167103 BFGS: 286 15:53:31 -49.776389 0.168167 BFGS: 287 15:53:31 -49.777441 0.164725 BFGS: 288 15:53:31 -49.778465 0.165524 BFGS: 289 15:53:31 -49.779554 0.159674 BFGS: 290 15:53:31 -49.780574 0.161683 BFGS: 291 15:53:31 -49.781694 0.152548 BFGS: 292 15:53:31 -49.782695 0.155921 BFGS: 293 15:53:31 -49.783808 0.146060 BFGS: 294 15:53:31 -49.784808 0.147012 BFGS: 295 15:53:32 -49.785882 0.138439 BFGS: 296 15:53:32 -49.786869 0.137151 BFGS: 297 15:53:32 -49.787895 0.128812 BFGS: 298 15:53:32 -49.788847 0.130670 BFGS: 299 15:53:32 -49.789787 0.119174 BFGS: 300 15:53:32 -49.790713 0.111331 BFGS: 301 15:53:32 -49.791548 0.104865 BFGS: 302 15:53:32 -49.792403 0.092014 BFGS: 303 15:53:32 -49.793126 0.089413 BFGS: 304 15:53:32 -49.793874 0.072551 BFGS: 305 15:53:32 -49.794472 0.071448 BFGS: 306 15:53:32 -49.795071 0.053384 BFGS: 307 15:53:32 -49.795528 0.050495 BFGS: 308 15:53:32 -49.795947 0.033067 BFGS: 309 15:53:32 -49.796232 0.027861 BFGS: 310 15:53:32 -49.796442 0.010475 BFGS: 311 15:53:32 -49.796513 0.006644 BFGS: 312 15:53:32 -49.796525 0.011162 BFGS: 313 15:53:32 -49.796531 0.006991 BFGS: 314 15:53:32 -49.796545 0.005525 BFGS: 315 15:53:32 -49.796551 0.006248 BFGS: 316 15:53:32 -49.796553 0.005019 BFGS: 317 15:53:33 -49.796554 0.002775 BFGS: 318 15:53:33 -49.796555 0.002448 BFGS: 319 15:53:33 -49.796556 0.001742 BFGS: 320 15:53:33 -49.796557 0.001421 BFGS: 321 15:53:33 -49.796559 0.002064 BFGS: 322 15:53:33 -49.796562 0.003453 BFGS: 323 15:53:33 -49.796564 0.004189 BFGS: 324 15:53:33 -49.796565 0.002910 BFGS: 325 15:53:33 -49.796563 0.000873 BFGS: 326 15:53:33 -49.796563 0.000091 BFGS: 327 15:53:33 -49.796563 0.000021 BFGS: 328 15:53:33 -49.796563 0.000006 BFGS: 329 15:53:33 -49.796563 0.000000 BFGS: 330 15:53:33 -49.796563 0.000000 BFGS: 331 15:53:33 -49.796563 0.000000 BFGS: 332 15:53:33 -49.796563 0.000000 Minimization converged after 332 steps. Maximum force component: 1.1666211943338947e-09 eV/Angstrom Maximum stress component: 2.642409876362601e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.65974649 0.23125134 0.93196056] [0.34025351 0.76874866 0.43196056] [0.26874866 0.15974649 0.18196056] [0.73125134 0.84025351 0.68196056] [0.84025351 0.73125134 0.31803944] [0.15974649 0.26874866 0.81803944] [0.23125134 0.65974649 0.06803944] [0.76874866 0.34025351 0.56803944] [0.17800578 0.06336831 0.26476229] [0.82199422 0.93663169 0.76476229] [0.43663169 0.67800578 0.51476229] [0.56336831 0.32199422 0.01476229] [0.32199422 0.56336831 0.98523771] [0.67800578 0.43663169 0.48523771] [0.06336831 0.17800578 0.73523771] [0.93663169 0.82199422 0.23523771]] cellpar = Cell([[4.222395250693037, 9.138754625330676e-36, 2.3953433557404733e-35], [-1.8113243343485014e-36, 4.222395250693044, 5.036298973450295e-17], [-3.974678972241904e-35, 1.4621716149529877e-16, 10.471091185746845]]) forces = [[ 4.93158798e-10 -6.36907959e-10 -1.16662119e-09] [-4.93158798e-10 6.36907959e-10 -1.16662119e-09] [ 6.36907959e-10 4.93158798e-10 -1.16662119e-09] [-6.36907959e-10 -4.93158798e-10 -1.16662119e-09] [-4.93158798e-10 -6.36907959e-10 1.16662119e-09] [ 4.93158798e-10 6.36907959e-10 1.16662119e-09] [-6.36907959e-10 4.93158798e-10 1.16662119e-09] [ 6.36907959e-10 -4.93158798e-10 1.16662119e-09] [-9.59405171e-10 -8.98410694e-10 9.22793671e-10] [ 9.59405171e-10 8.98410694e-10 9.22793671e-10] [ 8.98410694e-10 -9.59405171e-10 9.22793671e-10] [-8.98410694e-10 9.59405171e-10 9.22793671e-10] [ 9.59405171e-10 -8.98410694e-10 -9.22793671e-10] [-9.59405171e-10 8.98410694e-10 -9.22793671e-10] [-8.98410694e-10 -9.59405171e-10 -9.22793671e-10] [ 8.98410694e-10 9.59405171e-10 -9.22793671e-10]] stress = [ 5.56589062e-12 5.56589062e-12 -2.64240988e-11 -3.49680259e-26 6.37972857e-46 8.43994725e-61] energy per atom = -3.0690432773926095 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1