element(s): ['H', 'O'] AFLOW prototype label: A2B_oI48_72_cdefg_k Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0072', '0.5810021', '0.96168448', '0.88169955', '0.72484529', '0.37914289', '0.28069572', '0.83572883'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.25 0.25 ] [0. 0.88169955 0.25 ] [0.27515471 0. 0.25 ] [0.71930428 0.37914289 0.83572883]] spacegroup = 72 cell = [[4.6522, 0, 0], [0, 8.0072, 0], [0, 0, 7.7004]] ========================================= Step Time Energy fmax BFGS: 0 14:22:38 -122.390418 15.886398 BFGS: 1 14:22:38 -136.461802 17.448478 BFGS: 2 14:22:38 -151.857693 18.787349 BFGS: 3 14:22:38 -168.321840 19.641562 BFGS: 4 14:22:38 -185.267118 19.334415 BFGS: 5 14:22:38 -201.327115 16.670017 BFGS: 6 14:22:38 -214.684990 11.726134 BFGS: 7 14:22:38 -222.028167 8.762306 BFGS: 8 14:22:38 -226.531620 7.890855 BFGS: 9 14:22:38 -231.053245 8.269492 BFGS: 10 14:22:39 -236.254230 8.343128 BFGS: 11 14:22:39 -241.065294 8.110991 BFGS: 12 14:22:39 -244.984187 8.465220 BFGS: 13 14:22:39 -248.029052 8.669366 BFGS: 14 14:22:39 -250.395436 8.720783 BFGS: 15 14:22:39 -252.273594 8.670693 BFGS: 16 14:22:39 -253.811504 8.559767 BFGS: 17 14:22:39 -255.111882 8.414667 BFGS: 18 14:22:39 -256.243618 8.251815 BFGS: 19 14:22:40 -257.252901 8.080845 BFGS: 20 14:22:40 -258.171511 7.907227 BFGS: 21 14:22:40 -259.022261 7.733992 BFGS: 22 14:22:41 -259.822380 7.562794 BFGS: 23 14:22:41 -260.585554 7.394549 BFGS: 24 14:22:42 -261.323702 7.228091 BFGS: 25 14:22:42 -262.047447 7.066293 BFGS: 26 14:22:42 -262.763958 6.909528 BFGS: 27 14:22:43 -263.480914 6.757142 BFGS: 28 14:22:43 -264.205062 6.609592 BFGS: 29 14:22:43 -264.940901 6.466593 BFGS: 30 14:22:44 -265.687863 6.326973 BFGS: 31 14:22:44 -266.672639 6.233865 BFGS: 32 14:22:44 -267.750654 6.167400 BFGS: 33 14:22:45 -269.020628 6.124571 BFGS: 34 14:22:45 -270.861012 6.163854 BFGS: 35 14:22:46 -272.991208 6.240694 BFGS: 36 14:22:46 -275.606625 6.386500 BFGS: 37 14:22:46 -278.892232 6.615753 BFGS: 38 14:22:47 -283.075369 7.704342 BFGS: 39 14:22:47 -288.433310 9.476221 BFGS: 40 14:22:47 -295.285645 11.941243 BFGS: 41 14:22:48 -303.994494 15.730691 BFGS: 42 14:22:48 -315.078802 20.949799 BFGS: 43 14:22:49 -329.287500 27.224447 BFGS: 44 14:22:50 -348.914820 33.259921 BFGS: 45 14:22:50 -376.544275 16.975680 BFGS: 46 14:22:51 -379.886978 15.613356 BFGS: 47 14:22:51 -381.266559 15.229138 BFGS: 48 14:22:51 -382.625268 14.655280 BFGS: 49 14:22:52 -383.925156 14.220046 BFGS: 50 14:22:53 -385.190696 13.828677 BFGS: 51 14:22:53 -386.398440 13.472589 BFGS: 52 14:22:53 -387.544059 13.135025 BFGS: 53 14:22:54 -388.626242 12.810376 BFGS: 54 14:22:54 -389.647449 12.494504 BFGS: 55 14:22:55 -390.611545 12.185642 BFGS: 56 14:22:55 -391.523025 11.882745 BFGS: 57 14:22:55 -392.386459 11.592371 BFGS: 58 14:22:56 -393.210482 11.297783 BFGS: 59 14:22:56 -393.992045 11.008551 BFGS: 60 14:22:57 -394.736436 10.723969 BFGS: 61 14:22:57 -395.447062 10.444496 BFGS: 62 14:22:57 -396.127071 10.169273 BFGS: 63 14:22:58 -396.780070 9.899972 BFGS: 64 14:22:58 -397.406653 9.632555 BFGS: 65 14:22:59 -398.005939 9.374369 BFGS: 66 14:22:59 -398.584284 9.114711 BFGS: 67 14:22:59 -399.142578 8.850433 BFGS: 68 14:23:00 -399.678899 8.599972 BFGS: 69 14:23:00 -400.197687 8.343221 BFGS: 70 14:23:01 -400.698898 8.087110 BFGS: 71 14:23:01 -401.182901 7.828343 BFGS: 72 14:23:02 -401.649913 7.569472 BFGS: 73 14:23:02 -402.100281 7.308473 BFGS: 74 14:23:03 -402.534229 7.039487 BFGS: 75 14:23:03 -402.949984 6.779563 BFGS: 76 14:23:03 -403.351249 6.508806 BFGS: 77 14:23:04 -403.735295 6.250238 BFGS: 78 14:23:04 -404.104653 5.982109 BFGS: 79 14:23:05 -404.458622 5.708177 BFGS: 80 14:23:05 -404.796683 5.429830 BFGS: 81 14:23:05 -405.118527 5.146720 BFGS: 82 14:23:06 -405.423871 4.859324 BFGS: 83 14:23:06 -405.712461 4.566930 BFGS: 84 14:23:07 -405.984007 4.269777 BFGS: 85 14:23:07 -406.238215 3.967107 BFGS: 86 14:23:07 -406.474751 3.659118 BFGS: 87 14:23:08 -406.693268 3.345003 BFGS: 88 14:23:08 -406.893383 3.024991 BFGS: 89 14:23:09 -407.074700 2.698144 BFGS: 90 14:23:09 -407.236785 2.364781 BFGS: 91 14:23:10 -407.379196 2.023668 BFGS: 92 14:23:10 -407.501453 1.675315 BFGS: 93 14:23:11 -407.603077 1.317778 BFGS: 94 14:23:11 -407.683563 0.952000 BFGS: 95 14:23:11 -407.742458 0.622164 BFGS: 96 14:23:12 -407.779454 0.436377 BFGS: 97 14:23:12 -407.795092 0.368511 BFGS: 98 14:23:12 -407.800377 0.369025 BFGS: 99 14:23:13 -407.825333 0.505425 BFGS: 100 14:23:13 -407.852174 0.616747 BFGS: 101 14:23:14 -407.880481 0.698563 BFGS: 102 14:23:14 -407.910160 0.769479 BFGS: 103 14:23:14 -407.941108 0.826717 BFGS: 104 14:23:15 -407.975703 0.872294 BFGS: 105 14:23:15 -408.010356 0.914117 BFGS: 106 14:23:15 -408.043280 0.966856 BFGS: 107 14:23:16 -408.091377 0.914526 BFGS: 108 14:23:16 -408.133799 1.101086 BFGS: 109 14:23:17 -408.176050 1.270782 BFGS: 110 14:23:17 -408.216959 1.300355 BFGS: 111 14:23:18 -408.258444 1.301654 BFGS: 112 14:23:18 -408.300077 1.292546 BFGS: 113 14:23:19 -408.342023 1.282307 BFGS: 114 14:23:19 -408.384247 1.271223 BFGS: 115 14:23:20 -408.426769 1.260193 BFGS: 116 14:23:20 -408.469718 1.249153 BFGS: 117 14:23:21 -408.513705 1.224378 BFGS: 118 14:23:21 -408.557571 1.213825 BFGS: 119 14:23:22 -408.601844 1.203598 BFGS: 120 14:23:22 -408.646654 1.192837 BFGS: 121 14:23:23 -408.691670 1.173890 BFGS: 122 14:23:24 -408.737124 1.165396 BFGS: 123 14:23:24 -408.782845 1.154487 BFGS: 124 14:23:25 -408.828923 1.144637 BFGS: 125 14:23:25 -408.875322 1.134421 BFGS: 126 14:23:26 -408.922064 1.124346 BFGS: 127 14:23:27 -408.969147 1.114242 BFGS: 128 14:23:27 -409.016577 1.104201 BFGS: 129 14:23:27 -409.064358 1.094196 BFGS: 130 14:23:28 -409.112495 1.084246 BFGS: 131 14:23:28 -409.160992 1.074345 BFGS: 132 14:23:29 -409.209853 1.064496 BFGS: 133 14:23:30 -409.259084 1.054698 BFGS: 134 14:23:30 -409.308688 1.044952 BFGS: 135 14:23:31 -409.358672 1.035256 BFGS: 136 14:23:31 -409.409039 1.025610 BFGS: 137 14:23:32 -409.459795 1.016015 BFGS: 138 14:23:32 -409.510946 1.006470 BFGS: 139 14:23:32 -409.562495 0.996974 BFGS: 140 14:23:33 -409.614832 0.987528 BFGS: 141 14:23:34 -409.668269 0.964662 BFGS: 142 14:23:34 -409.721513 0.956777 BFGS: 143 14:23:35 -409.776024 0.942563 BFGS: 144 14:23:35 -409.830405 0.931511 BFGS: 145 14:23:36 -409.885473 0.922952 BFGS: 146 14:23:36 -409.941164 0.913552 BFGS: 147 14:23:37 -409.997646 0.896795 BFGS: 148 14:23:37 -410.054068 0.888044 BFGS: 149 14:23:38 -410.111139 0.879765 BFGS: 150 14:23:38 -410.168454 0.870940 BFGS: 151 14:23:39 -410.226276 0.862530 BFGS: 152 14:23:39 -410.284441 0.853921 BFGS: 153 14:23:40 -410.343063 0.845524 BFGS: 154 14:23:40 -410.402074 0.837082 BFGS: 155 14:23:41 -410.461526 0.828760 BFGS: 156 14:23:41 -410.521390 0.820452 BFGS: 157 14:23:42 -410.581694 0.812225 BFGS: 158 14:23:42 -410.642425 0.804036 BFGS: 159 14:23:43 -410.703600 0.795913 BFGS: 160 14:23:44 -410.765215 0.787835 BFGS: 161 14:23:44 -410.827279 0.779817 BFGS: 162 14:23:45 -410.889793 0.771848 BFGS: 163 14:23:45 -410.952765 0.763935 BFGS: 164 14:23:46 -411.016197 0.756073 BFGS: 165 14:23:46 -411.080095 0.748264 BFGS: 166 14:23:47 -411.144463 0.740505 BFGS: 167 14:23:47 -411.209567 0.732799 BFGS: 168 14:23:48 -411.275112 0.722996 BFGS: 169 14:23:48 -411.341313 0.714137 BFGS: 170 14:23:49 -411.407841 0.706390 BFGS: 171 14:23:49 -411.474968 0.699004 BFGS: 172 14:23:50 -411.542503 0.691629 BFGS: 173 14:23:50 -411.610609 0.684327 BFGS: 174 14:23:51 -411.679169 0.677032 BFGS: 175 14:23:51 -411.748284 0.669788 BFGS: 176 14:23:52 -411.817885 0.662579 BFGS: 177 14:23:52 -411.888038 0.655416 BFGS: 178 14:23:53 -411.958697 0.648299 BFGS: 179 14:23:54 -412.029909 0.641222 BFGS: 180 14:23:54 -412.101646 0.642040 BFGS: 181 14:23:56 -412.173941 0.649737 BFGS: 182 14:23:56 -412.246776 0.658435 BFGS: 183 14:23:57 -412.320423 0.669207 BFGS: 184 14:23:57 -412.395078 0.681778 BFGS: 185 14:23:58 -412.469655 0.689254 BFGS: 186 14:23:59 -412.545427 0.700028 BFGS: 187 14:23:59 -412.621246 0.707547 BFGS: 188 14:23:59 -412.698173 0.718161 BFGS: 189 14:24:00 -412.775244 0.727547 BFGS: 190 14:24:01 -412.853118 0.748179 BFGS: 191 14:24:01 -412.932845 0.762266 BFGS: 192 14:24:02 -413.012153 0.768748 BFGS: 193 14:24:02 -413.093290 0.782198 BFGS: 194 14:24:03 -413.173657 0.786946 BFGS: 195 14:24:03 -413.257000 0.803959 BFGS: 196 14:24:04 -413.339912 0.809213 BFGS: 197 14:24:04 -413.428538 0.843056 BFGS: 198 14:24:04 -413.520139 0.900736 BFGS: 199 14:24:05 -413.605610 0.895592 BFGS: 200 14:24:06 -413.694975 0.924323 BFGS: 201 14:24:06 -413.787262 1.004863 BFGS: 202 14:24:07 -413.876219 0.999480 BFGS: 203 14:24:07 -413.966077 1.020672 BFGS: 204 14:24:08 -414.056085 0.995689 BFGS: 205 14:24:09 -414.146383 0.981311 BFGS: 206 14:24:09 -414.238481 0.993859 BFGS: 207 14:24:10 -414.331244 1.003022 BFGS: 208 14:24:10 -414.424777 1.012696 BFGS: 209 14:24:11 -414.519288 1.026444 BFGS: 210 14:24:11 -414.614321 1.034611 BFGS: 211 14:24:12 -414.710444 1.045357 BFGS: 212 14:24:12 -414.807336 1.055268 BFGS: 213 14:24:13 -414.905047 1.065277 BFGS: 214 14:24:13 -415.003577 1.075315 BFGS: 215 14:24:14 -415.102936 1.085419 BFGS: 216 14:24:14 -415.203531 1.099943 BFGS: 217 14:24:15 -415.305238 1.111684 BFGS: 218 14:24:15 -415.407737 1.122102 BFGS: 219 14:24:16 -415.511097 1.132626 BFGS: 220 14:24:16 -415.615325 1.143146 BFGS: 221 14:24:17 -415.720436 1.153726 BFGS: 222 14:24:17 -415.826441 1.164369 BFGS: 223 14:24:18 -415.933352 1.175079 BFGS: 224 14:24:19 -416.041179 1.185857 BFGS: 225 14:24:19 -416.149933 1.196706 BFGS: 226 14:24:20 -416.259624 1.207625 BFGS: 227 14:24:20 -416.370695 1.219025 BFGS: 228 14:24:21 -416.483312 1.242866 BFGS: 229 14:24:21 -416.597103 1.255046 BFGS: 230 14:24:22 -416.711875 1.266312 BFGS: 231 14:24:22 -416.827672 1.277749 BFGS: 232 14:24:23 -416.944489 1.289200 BFGS: 233 14:24:23 -417.062337 1.300733 BFGS: 234 14:24:24 -417.181227 1.312336 BFGS: 235 14:24:24 -417.301171 1.324015 BFGS: 236 14:24:25 -417.422179 1.335770 BFGS: 237 14:24:26 -417.544858 1.348968 BFGS: 238 14:24:26 -417.669040 1.363123 BFGS: 239 14:24:27 -417.794158 1.374407 BFGS: 240 14:24:27 -417.920745 1.386922 BFGS: 241 14:24:28 -418.048865 1.401929 BFGS: 242 14:24:28 -418.178148 1.414604 BFGS: 243 14:24:29 -418.308660 1.427238 BFGS: 244 14:24:30 -418.440385 1.439712 BFGS: 245 14:24:30 -418.573341 1.452258 BFGS: 246 14:24:31 -418.707539 1.464861 BFGS: 247 14:24:32 -418.842994 1.477548 BFGS: 248 14:24:32 -418.979722 1.490317 BFGS: 249 14:24:33 -419.117741 1.503171 BFGS: 250 14:24:33 -419.257505 1.524101 BFGS: 251 14:24:34 -419.399181 1.540257 BFGS: 252 14:24:34 -419.542016 1.552443 BFGS: 253 14:24:35 -419.686297 1.566233 BFGS: 254 14:24:35 -419.832052 1.584768 BFGS: 255 14:24:36 -419.979312 1.598907 BFGS: 256 14:24:37 -420.127980 1.612418 BFGS: 257 14:24:37 -420.278117 1.626251 BFGS: 258 14:24:38 -420.429733 1.640053 BFGS: 259 14:24:38 -420.582855 1.653994 BFGS: 260 14:24:39 -420.737505 1.668013 BFGS: 261 14:24:39 -420.893709 1.682142 BFGS: 262 14:24:40 -421.051491 1.696372 BFGS: 263 14:24:41 -421.210878 1.710709 BFGS: 264 14:24:41 -421.371896 1.725153 BFGS: 265 14:24:42 -421.535210 1.742148 BFGS: 266 14:24:42 -421.700603 1.758986 BFGS: 267 14:24:42 -421.867621 1.772678 BFGS: 268 14:24:43 -422.036938 1.797377 BFGS: 269 14:24:43 -422.208347 1.821006 BFGS: 270 14:24:43 -422.381579 1.832754 BFGS: 271 14:24:44 -422.556821 1.850440 BFGS: 272 14:24:45 -422.733880 1.865000 BFGS: 273 14:24:45 -422.912910 1.881284 BFGS: 274 14:24:46 -423.093890 1.896793 BFGS: 275 14:24:47 -423.276888 1.912904 BFGS: 276 14:24:47 -423.461927 1.928889 BFGS: 277 14:24:48 -423.649055 1.945156 BFGS: 278 14:24:48 -423.838311 1.961486 BFGS: 279 14:24:49 -424.030066 1.982412 BFGS: 280 14:24:49 -424.224097 1.999717 BFGS: 281 14:24:50 -424.420347 2.016992 BFGS: 282 14:24:50 -424.618878 2.033980 BFGS: 283 14:24:51 -424.819754 2.051222 BFGS: 284 14:24:51 -425.023029 2.068514 BFGS: 285 14:24:52 -425.229154 2.097305 BFGS: 286 14:24:53 -425.437522 2.113164 BFGS: 287 14:24:53 -425.648535 2.136611 BFGS: 288 14:24:54 -425.862629 2.153970 BFGS: 289 14:24:54 -426.079864 2.170553 BFGS: 290 14:24:55 -426.300011 2.195804 BFGS: 291 14:24:55 -426.523362 2.211962 BFGS: 292 14:24:56 -426.749528 2.232923 BFGS: 293 14:24:56 -426.978692 2.250833 BFGS: 294 14:24:57 -427.210859 2.270930 BFGS: 295 14:24:57 -427.446154 2.289902 BFGS: 296 14:24:58 -427.684616 2.309939 BFGS: 297 14:24:58 -427.926352 2.329626 BFGS: 298 14:24:58 -428.171422 2.349908 BFGS: 299 14:24:59 -428.419927 2.370170 BFGS: 300 14:24:59 -428.671944 2.390831 BFGS: 301 14:25:00 -428.927573 2.411621 BFGS: 302 14:25:01 -429.186904 2.432731 BFGS: 303 14:25:01 -429.450040 2.454042 BFGS: 304 14:25:02 -429.717080 2.475645 BFGS: 305 14:25:02 -429.988135 2.497489 BFGS: 306 14:25:02 -430.263314 2.519620 BFGS: 307 14:25:03 -430.542734 2.542018 BFGS: 308 14:25:03 -430.826515 2.564708 BFGS: 309 14:25:04 -431.114783 2.587685 BFGS: 310 14:25:05 -431.407668 2.610966 BFGS: 311 14:25:05 -431.705308 2.634551 BFGS: 312 14:25:06 -432.008047 2.662637 BFGS: 313 14:25:06 -432.315975 2.690015 BFGS: 314 14:25:07 -432.629763 2.711835 BFGS: 315 14:25:07 -432.948619 2.738627 BFGS: 316 14:25:08 -433.273321 2.762562 BFGS: 317 14:25:08 -433.603555 2.789235 BFGS: 318 14:25:09 -433.939860 2.814575 BFGS: 319 14:25:10 -434.282203 2.848164 BFGS: 320 14:25:10 -434.630329 2.873290 BFGS: 321 14:25:11 -434.984989 2.900880 BFGS: 322 14:25:11 -435.346593 2.927935 BFGS: 323 14:25:12 -435.715099 2.956345 BFGS: 324 14:25:13 -436.090888 2.984613 BFGS: 325 14:25:13 -436.474059 3.013803 BFGS: 326 14:25:14 -436.864960 3.043133 BFGS: 327 14:25:14 -437.263776 3.073192 BFGS: 328 14:25:15 -437.670843 3.103571 BFGS: 329 14:25:16 -438.086734 3.152270 BFGS: 330 14:25:17 -438.512697 3.203356 BFGS: 331 14:25:17 -438.947028 3.257049 BFGS: 332 14:25:18 -439.390930 3.311317 BFGS: 333 14:25:19 -439.844451 3.367798 BFGS: 334 14:25:19 -440.308732 3.425578 BFGS: 335 14:25:20 -440.781373 3.485936 BFGS: 336 14:25:21 -441.266085 3.546101 BFGS: 337 14:25:22 -441.761544 3.609559 BFGS: 338 14:25:22 -442.266634 3.673010 BFGS: 339 14:25:23 -442.778186 3.743177 BFGS: 340 14:25:24 -443.295843 3.809628 BFGS: 341 14:25:24 -443.821970 3.884630 BFGS: 342 14:25:25 -444.353571 3.956960 BFGS: 343 14:25:26 -444.896582 4.026288 BFGS: 344 14:25:26 -445.446384 4.104859 BFGS: 345 14:25:26 -446.004242 4.177385 BFGS: 346 14:25:27 -446.569806 4.266112 BFGS: 347 14:25:28 -447.140962 4.340707 BFGS: 348 14:25:28 -447.720502 4.420920 BFGS: 349 14:25:29 -448.310344 4.500440 BFGS: 350 14:25:30 -448.908378 4.583540 BFGS: 351 14:25:30 -449.516093 4.678913 BFGS: 352 14:25:31 -450.128972 4.773136 BFGS: 353 14:25:31 -450.746494 4.861268 BFGS: 354 14:25:32 -451.379967 4.976933 BFGS: 355 14:25:32 -452.013514 5.067949 BFGS: 356 14:25:33 -452.663789 5.158906 BFGS: 357 14:25:34 -453.324964 5.254434 BFGS: 358 14:25:34 -453.997291 5.350920 BFGS: 359 14:25:35 -454.679553 5.450487 BFGS: 360 14:25:36 -455.372159 5.551695 BFGS: 361 14:25:36 -456.076227 5.675465 BFGS: 362 14:25:37 -456.791079 5.781604 BFGS: 363 14:25:38 -457.517481 5.889851 BFGS: 364 14:25:39 -458.254433 6.000327 BFGS: 365 14:25:40 -459.001675 6.112694 BFGS: 366 14:25:41 -459.760673 6.234050 BFGS: 367 14:25:41 -460.531487 6.359237 BFGS: 368 14:25:42 -461.314852 6.483088 BFGS: 369 14:25:43 -462.111011 6.606509 BFGS: 370 14:25:43 -462.919146 6.732534 BFGS: 371 14:25:44 -463.739327 6.861274 BFGS: 372 14:25:45 -464.571815 6.992767 BFGS: 373 14:25:45 -465.416891 7.127101 BFGS: 374 14:25:46 -466.274859 7.264339 BFGS: 375 14:25:47 -467.146033 7.404557 BFGS: 376 14:25:47 -468.030747 7.547824 BFGS: 377 14:25:48 -468.929789 7.700792 BFGS: 378 14:25:48 -469.840849 7.852282 BFGS: 379 14:25:49 -470.768362 8.004268 BFGS: 380 14:25:49 -471.710954 8.161040 BFGS: 381 14:25:50 -472.669184 8.320587 BFGS: 382 14:25:50 -473.643365 8.483915 BFGS: 383 14:25:51 -474.634035 8.650669 BFGS: 384 14:25:52 -475.641703 8.821098 BFGS: 385 14:25:52 -476.666939 8.995178 BFGS: 386 14:25:53 -477.710343 9.172991 BFGS: 387 14:25:54 -478.772560 9.354561 BFGS: 388 14:25:55 -479.854425 9.545277 BFGS: 389 14:25:55 -480.956620 9.743116 BFGS: 390 14:25:56 -482.080982 9.943745 BFGS: 391 14:25:57 -483.227300 10.142552 BFGS: 392 14:25:57 -484.396922 10.342937 BFGS: 393 14:25:58 -485.590519 10.547499 BFGS: 394 14:25:59 -486.809082 10.755098 BFGS: 395 14:26:00 -488.053848 10.965798 BFGS: 396 14:26:00 -489.326089 11.179132 BFGS: 397 14:26:01 -490.627200 11.394647 BFGS: 398 14:26:02 -491.958669 11.611691 BFGS: 399 14:26:02 -493.322085 11.829433 BFGS: 400 14:26:03 -494.719123 12.046802 BFGS: 401 14:26:03 -496.151961 12.268302 BFGS: 402 14:26:03 -497.623329 12.482671 BFGS: 403 14:26:04 -499.132197 12.688883 BFGS: 404 14:26:05 -500.682716 12.892329 BFGS: 405 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50.150447 BFGS: 722 14:28:08 -746.394399 50.202922 BFGS: 723 14:28:08 -748.284038 50.240949 BFGS: 724 14:28:09 -750.201183 50.274652 BFGS: 725 14:28:09 -752.139318 50.297605 BFGS: 726 14:28:10 -754.108339 50.316089 BFGS: 727 14:28:10 -756.088543 50.322169 BFGS: 728 14:28:11 -758.089211 50.318092 BFGS: 729 14:28:11 -760.102274 50.307532 BFGS: 730 14:28:12 -762.137675 50.290778 BFGS: 731 14:28:12 -764.186279 50.276018 BFGS: 732 14:28:13 -766.238092 50.248591 BFGS: 733 14:28:13 -768.292382 50.216609 BFGS: 734 14:28:14 -770.351196 50.178784 BFGS: 735 14:28:14 -772.406359 50.138752 BFGS: 736 14:28:14 -774.461329 50.093966 BFGS: 737 14:28:15 -776.506993 50.047013 BFGS: 738 14:28:15 -778.549621 49.997394 BFGS: 739 14:28:15 -780.579081 49.958003 BFGS: 740 14:28:16 -782.611136 49.904026 BFGS: 741 14:28:17 -784.617488 49.866888 BFGS: 742 14:28:17 -786.620037 49.819216 BFGS: 743 14:28:18 -788.591207 49.766736 BFGS: 744 14:28:18 -790.567003 49.717788 BFGS: 745 14:28:19 -792.505124 49.667084 BFGS: 746 14:28:19 -794.467913 49.632989 BFGS: 747 14:28:20 -796.389424 49.639084 BFGS: 748 14:28:20 -798.446012 49.567454 BFGS: 749 14:28:21 -800.413928 49.566817 BFGS: 750 14:28:21 -802.348175 49.630521 BFGS: 751 14:28:22 -804.064278 50.038612 BFGS: 752 14:28:22 -806.208995 50.173577 BFGS: 753 14:28:23 -808.376795 50.310349 BFGS: 754 14:28:23 -810.401495 50.365877 BFGS: 755 14:28:23 -812.308771 50.372229 BFGS: 756 14:28:24 -814.197554 50.389639 BFGS: 757 14:28:24 -816.074108 50.422151 BFGS: 758 14:28:25 -817.946839 50.467200 BFGS: 759 14:28:25 -819.821816 50.525044 BFGS: 760 14:28:26 -821.706278 50.601818 BFGS: 761 14:28:26 -823.590271 50.684915 BFGS: 762 14:28:27 -825.480962 50.778049 BFGS: 763 14:28:27 -827.379596 50.880078 BFGS: 764 14:28:27 -829.287201 50.989943 BFGS: 765 14:28:28 -831.205190 51.106678 BFGS: 766 14:28:28 -833.141251 51.236174 BFGS: 767 14:28:28 -835.081559 51.365017 BFGS: 768 14:28:29 -837.034197 51.498373 BFGS: 769 14:28:29 -838.999685 51.635463 BFGS: 770 14:28:30 -840.978614 51.775697 BFGS: 771 14:28:30 -842.971758 51.917859 BFGS: 772 14:28:30 -844.985438 52.067322 BFGS: 773 14:28:31 -847.008992 52.209555 BFGS: 774 14:28:31 -849.053669 52.351701 BFGS: 775 14:28:32 -851.115073 52.506095 BFGS: 776 14:28:32 -853.195617 52.666051 BFGS: 777 14:28:33 -855.287808 52.815828 BFGS: 778 14:28:33 -857.404961 52.978793 BFGS: 779 14:28:33 -859.531234 53.131045 BFGS: 780 14:28:34 -861.690509 53.293387 BFGS: 781 14:28:34 -863.863261 53.454913 BFGS: 782 14:28:34 -866.048674 53.609037 BFGS: 783 14:28:35 -868.254217 53.761852 BFGS: 784 14:28:35 -870.479623 53.913068 BFGS: 785 14:28:35 -872.725396 54.061982 BFGS: 786 14:28:36 -874.995184 54.213620 BFGS: 787 14:28:36 -877.282772 54.350398 BFGS: 788 14:28:36 -879.597996 54.502577 BFGS: 789 14:28:37 -881.928252 54.646457 BFGS: 790 14:28:37 -884.281018 54.788466 BFGS: 791 14:28:38 -886.656603 54.923353 BFGS: 792 14:28:38 -889.064380 55.071906 BFGS: 793 14:28:38 -891.485363 55.208290 BFGS: 794 14:28:39 -893.930380 55.342465 BFGS: 795 14:28:39 -896.398443 55.474083 BFGS: 796 14:28:40 -898.889945 55.603231 BFGS: 797 14:28:40 -901.405088 55.729859 BFGS: 798 14:28:40 -903.944095 55.853924 BFGS: 799 14:28:41 -906.507403 55.975379 BFGS: 800 14:28:41 -909.099107 56.099116 BFGS: 801 14:28:42 -911.713923 56.212540 BFGS: 802 14:28:42 -914.355150 56.332094 BFGS: 803 14:28:43 -917.018048 56.443749 BFGS: 804 14:28:43 -919.706605 56.552364 BFGS: 805 14:28:43 -922.421574 56.651776 BFGS: 806 14:28:44 -925.167072 56.759383 BFGS: 807 14:28:44 -927.942032 56.868238 BFGS: 808 14:28:45 -930.741340 56.968499 BFGS: 809 14:28:45 -933.563736 57.066250 BFGS: 810 14:28:45 -936.411330 57.158152 BFGS: 811 14:28:46 -939.285493 57.236358 BFGS: 812 14:28:46 -942.188428 57.325148 BFGS: 813 14:28:47 -945.116838 57.410780 BFGS: 814 14:28:47 -948.069723 57.484737 BFGS: 815 14:28:47 -951.049604 57.561017 BFGS: 816 14:28:48 -954.054072 57.631625 BFGS: 817 14:28:48 -957.085276 57.689504 BFGS: 818 14:28:49 -960.144495 57.756693 BFGS: 819 14:28:49 -963.225937 57.815217 BFGS: 820 14:28:49 -966.333768 57.872174 BFGS: 821 14:28:50 -969.465773 57.923371 BFGS: 822 14:28:50 -972.622757 57.970250 BFGS: 823 14:28:51 -975.805146 58.012151 BFGS: 824 14:28:51 -979.013640 58.055479 BFGS: 825 14:28:51 -982.242866 58.089306 BFGS: 826 14:28:52 -985.496675 58.119025 BFGS: 827 14:28:52 -988.773779 58.142681 BFGS: 828 14:28:52 -992.074658 58.165684 BFGS: 829 14:28:53 -995.395690 58.180081 BFGS: 830 14:28:53 -998.739366 58.188653 BFGS: 831 14:28:54 -1002.104957 58.200912 BFGS: 832 14:28:54 -1005.488258 58.200632 BFGS: 833 14:28:55 -1008.892505 58.195238 BFGS: 834 14:28:55 -1012.314482 58.181868 BFGS: 835 14:28:56 -1015.757250 58.164170 BFGS: 836 14:28:56 -1019.211926 58.137145 BFGS: 837 14:28:56 -1022.686373 58.105635 BFGS: 838 14:28:57 -1026.176825 58.065107 BFGS: 839 14:28:57 -1029.684332 58.031704 BFGS: 840 14:28:58 -1033.198938 57.962800 BFGS: 841 14:28:58 -1036.730377 57.914906 BFGS: 842 14:28:58 -1040.266817 57.828554 BFGS: 843 14:28:59 -1043.822912 57.751347 BFGS: 844 14:28:59 -1047.375712 57.647652 BFGS: 845 14:29:00 -1050.943499 57.562205 BFGS: 846 14:29:00 -1054.490538 57.391077 BFGS: 847 14:29:00 -1058.067800 57.295780 BFGS: 848 14:29:01 -1061.630448 57.140203 BFGS: 849 14:29:01 -1065.200227 56.997503 BFGS: 850 14:29:02 -1068.763239 56.835587 BFGS: 851 14:29:02 -1072.321650 56.669741 BFGS: 852 14:29:02 -1075.871008 56.493772 BFGS: 853 14:29:03 -1079.409680 56.310036 BFGS: 854 14:29:03 -1082.935407 56.123020 BFGS: 855 14:29:03 -1086.444000 55.925275 BFGS: 856 14:29:04 -1089.933994 55.723379 BFGS: 857 14:29:04 -1093.401248 55.507073 BFGS: 858 14:29:05 -1096.845353 55.281918 BFGS: 859 14:29:05 -1100.258994 55.052506 BFGS: 860 14:29:05 -1103.644455 54.811281 BFGS: 861 14:29:06 -1106.994278 54.573208 BFGS: 862 14:29:06 -1110.302053 54.301559 BFGS: 863 14:29:07 -1113.569421 54.037998 BFGS: 864 14:29:07 -1116.784177 53.742428 BFGS: 865 14:29:07 -1119.947525 53.437535 BFGS: 866 14:29:08 -1123.051468 53.105033 BFGS: 867 14:29:08 -1126.092443 52.760768 BFGS: 868 14:29:09 -1129.063680 52.393468 BFGS: 869 14:29:09 -1131.960450 52.004588 BFGS: 870 14:29:09 -1134.776339 51.589819 BFGS: 871 14:29:10 -1137.505709 51.148382 BFGS: 872 14:29:10 -1140.143521 50.675832 BFGS: 873 14:29:11 -1142.681949 50.171372 BFGS: 874 14:29:11 -1145.115167 49.630658 BFGS: 875 14:29:12 -1147.438921 49.046934 BFGS: 876 14:29:12 -1149.646047 48.429659 BFGS: 877 14:29:13 -1151.728293 47.753068 BFGS: 878 14:29:13 -1153.684858 47.020625 BFGS: 879 14:29:13 -1155.510331 46.222441 BFGS: 880 14:29:14 -1157.204323 45.335159 BFGS: 881 14:29:14 -1158.771295 44.350153 BFGS: 882 14:29:15 -1160.105569 43.343463 BFGS: 883 14:29:15 -1161.224640 42.342520 BFGS: 884 14:29:16 -1162.199726 41.357649 BFGS: 885 14:29:16 -1163.084731 40.390412 BFGS: 886 14:29:16 -1163.919155 39.434019 BFGS: 887 14:29:17 -1164.734832 38.504374 BFGS: 888 14:29:17 -1165.546592 37.585800 BFGS: 889 14:29:18 -1166.366544 36.691963 BFGS: 890 14:29:18 -1167.195722 35.815173 BFGS: 891 14:29:19 -1168.036872 34.963151 BFGS: 892 14:29:19 -1168.884827 34.130841 BFGS: 893 14:29:19 -1169.737404 33.313205 BFGS: 894 14:29:20 -1170.589998 32.776705 BFGS: 895 14:29:20 -1171.436785 32.368051 BFGS: 896 14:29:21 -1172.272210 31.775987 BFGS: 897 14:29:21 -1173.089924 31.021160 BFGS: 898 14:29:22 -1173.884712 30.119141 BFGS: 899 14:29:22 -1174.650712 29.089160 BFGS: 900 14:29:22 -1175.383007 27.974804 BFGS: 901 14:29:23 -1176.077962 27.242444 BFGS: 902 14:29:23 -1176.732357 26.512900 BFGS: 903 14:29:24 -1177.346360 25.802169 BFGS: 904 14:29:24 -1177.907534 25.064103 BFGS: 905 14:29:25 -1178.428059 24.356512 BFGS: 906 14:29:25 -1178.891302 23.606676 BFGS: 907 14:29:25 -1179.315267 22.907765 BFGS: 908 14:29:26 -1179.678621 22.140432 BFGS: 909 14:29:26 -1180.005184 21.452324 BFGS: 910 14:29:27 -1180.271175 20.672029 BFGS: 911 14:29:27 -1180.501470 19.984224 BFGS: 912 14:29:28 -1180.677638 19.193276 BFGS: 913 14:29:28 -1180.818785 18.513785 BFGS: 914 14:29:28 -1180.917749 17.715703 BFGS: 915 14:29:29 -1180.993516 16.987071 BFGS: 916 14:29:29 -1181.060666 16.350326 BFGS: 917 14:29:30 -1181.209239 15.642528 BFGS: 918 14:29:30 -1181.588093 14.634301 BFGS: 919 14:29:31 -1182.494794 13.731070 BFGS: 920 14:29:31 -1184.427909 14.039674 BFGS: 921 14:29:32 -1185.453323 15.485512 BFGS: 922 14:29:32 -1186.417450 16.308744 BFGS: 923 14:29:33 -1187.391080 16.889137 BFGS: 924 14:29:33 -1188.396894 17.351998 BFGS: 925 14:29:34 -1189.438346 17.755429 BFGS: 926 14:29:34 -1190.594818 18.169941 BFGS: 927 14:29:34 -1191.978521 18.648103 BFGS: 928 14:29:35 -1193.727744 19.196894 BFGS: 929 14:29:35 -1196.038012 19.816421 BFGS: 930 14:29:36 -1199.190538 20.473357 BFGS: 931 14:29:36 -1203.566550 21.107584 BFGS: 932 14:29:37 -1209.615539 21.659144 BFGS: 933 14:29:37 -1217.748202 22.043517 BFGS: 934 14:29:38 -1226.302995 22.231745 BFGS: 935 14:29:38 -1234.582363 22.221205 BFGS: 936 14:29:39 -1242.471906 22.027366 BFGS: 937 14:29:39 -1249.973512 21.702944 BFGS: 938 14:29:39 -1257.118525 21.281940 BFGS: 939 14:29:40 -1263.957647 20.789726 BFGS: 940 14:29:40 -1270.543954 20.242839 BFGS: 941 14:29:41 -1276.893584 19.673483 BFGS: 942 14:29:41 -1283.062540 19.076109 BFGS: 943 14:29:42 -1288.919237 18.471417 BFGS: 944 14:29:42 -1294.438191 18.111310 BFGS: 945 14:29:42 -1298.670134 17.633966 BFGS: 946 14:29:43 -1305.510362 17.823357 BFGS: 947 14:29:43 -1309.418554 17.029995 BFGS: 948 14:29:44 -1317.384362 17.028305 BFGS: 949 14:29:44 -1321.659790 16.991653 BFGS: 950 14:29:45 -1325.200648 17.299958 BFGS: 951 14:29:45 -1328.169574 16.840200 BFGS: 952 14:29:45 -1330.738502 16.364268 BFGS: 953 14:29:46 -1333.149919 15.397125 BFGS: 954 14:29:46 -1335.419634 14.427578 BFGS: 955 14:29:47 -1337.570579 13.192212 BFGS: 956 14:29:47 -1339.700721 11.848068 BFGS: 957 14:29:48 -1341.573200 10.459038 BFGS: 958 14:29:48 -1343.502182 11.021672 BFGS: 959 14:29:49 -1345.045457 11.840949 BFGS: 960 14:29:49 -1346.548794 12.664019 BFGS: 961 14:29:50 -1347.797374 13.291418 BFGS: 962 14:29:50 -1348.989656 13.822857 BFGS: 963 14:29:51 -1350.008106 14.105140 BFGS: 964 14:29:51 -1351.015389 14.114487 BFGS: 965 14:29:51 -1352.010171 13.687858 BFGS: 966 14:29:52 -1353.209850 12.530850 BFGS: 967 14:29:52 -1354.205537 11.241015 BFGS: 968 14:29:53 -1355.121914 10.023919 BFGS: 969 14:29:53 -1356.013088 8.871693 BFGS: 970 14:29:54 -1356.884427 7.771184 BFGS: 971 14:29:54 -1357.723083 6.718102 BFGS: 972 14:29:55 -1358.512883 6.476016 BFGS: 973 14:29:55 -1359.236023 6.147573 BFGS: 974 14:29:55 -1359.878142 5.704174 BFGS: 975 14:29:56 -1360.427533 5.144017 BFGS: 976 14:29:56 -1360.876394 4.453697 BFGS: 977 14:29:57 -1361.218271 3.626134 BFGS: 978 14:29:57 -1361.452543 2.587355 BFGS: 979 14:29:58 -1361.567586 1.229608 BFGS: 980 14:29:58 -1361.585938 0.778628 BFGS: 981 14:29:58 -1361.602901 0.450317 BFGS: 982 14:29:59 -1361.608395 0.451969 BFGS: 983 14:29:59 -1361.611823 0.240108 BFGS: 984 14:30:00 -1361.612576 0.091429 BFGS: 985 14:30:00 -1361.612764 0.059563 BFGS: 986 14:30:01 -1361.612827 0.034912 BFGS: 987 14:30:01 -1361.612865 0.052520 BFGS: 988 14:30:02 -1361.612883 0.066670 BFGS: 989 14:30:02 -1361.612897 0.062355 BFGS: 990 14:30:02 -1361.612910 0.041905 BFGS: 991 14:30:03 -1361.612920 0.017052 BFGS: 992 14:30:03 -1361.612924 0.008269 BFGS: 993 14:30:04 -1361.612924 0.002068 BFGS: 994 14:30:04 -1361.612924 0.000368 BFGS: 995 14:30:05 -1361.612924 0.000068 BFGS: 996 14:30:05 -1361.612924 0.000059 BFGS: 997 14:30:06 -1361.612924 0.000014 BFGS: 998 14:30:06 -1361.612924 0.000002 BFGS: 999 14:30:07 -1361.612924 0.000000 BFGS: 1000 14:30:07 -1361.612924 0.000000 BFGS: 1001 14:30:07 -1361.612924 0.000000 BFGS: 1002 14:30:08 -1361.612924 0.000000 Minimization converged after 1002 steps. Maximum force component: 5.944221811169174e-09 eV/Angstrom Maximum stress component: 2.3552903099559563e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.73325458e-51 0.00000000e+00] [2.90970197e-52 5.00000000e-01 0.00000000e+00] [2.90970197e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.73325458e-51 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [4.58779965e-35 7.88610191e-01 2.50000000e-01] [3.68590551e-35 2.11389809e-01 2.50000000e-01] [5.00000000e-01 2.88610191e-01 7.50000000e-01] [5.00000000e-01 7.11389809e-01 7.50000000e-01] [0.00000000e+00 2.11389809e-01 7.50000000e-01] [1.35688357e-35 7.88610191e-01 7.50000000e-01] [5.00000000e-01 7.11389809e-01 2.50000000e-01] [5.00000000e-01 2.88610191e-01 2.50000000e-01] [1.40180400e-01 2.03074914e-35 2.50000000e-01] [8.59819600e-01 2.56088332e-35 2.50000000e-01] [3.59819600e-01 5.00000000e-01 7.50000000e-01] [6.40180400e-01 5.00000000e-01 7.50000000e-01] [8.59819600e-01 3.42490151e-35 7.50000000e-01] [1.40180400e-01 9.51814364e-36 7.50000000e-01] [6.40180400e-01 5.00000000e-01 2.50000000e-01] [3.59819600e-01 5.00000000e-01 2.50000000e-01] [7.50363095e-01 3.63531951e-01 6.08329749e-01] [2.49636905e-01 6.36468049e-01 6.08329749e-01] [7.49636905e-01 8.63531951e-01 3.91670251e-01] [2.50363095e-01 1.36468049e-01 3.91670251e-01] [2.50363095e-01 8.63531951e-01 1.08329749e-01] [7.49636905e-01 1.36468049e-01 1.08329749e-01] [2.49636905e-01 3.63531951e-01 8.91670251e-01] [7.50363095e-01 6.36468049e-01 8.91670251e-01] [2.49636905e-01 6.36468049e-01 3.91670251e-01] [7.50363095e-01 3.63531951e-01 3.91670251e-01] [2.50363095e-01 1.36468049e-01 6.08329749e-01] [7.49636905e-01 8.63531951e-01 6.08329749e-01] [7.49636905e-01 1.36468049e-01 8.91670251e-01] [2.50363095e-01 8.63531951e-01 8.91670251e-01] [7.50363095e-01 6.36468049e-01 1.08329749e-01] [2.49636905e-01 3.63531951e-01 1.08329749e-01]] cellpar = Cell([[2.2964248069371798, 8.733835890338796e-36, 0.0], [-5.3154949157312165e-36, 2.444672306403368, 0.0], [0.0, 0.0, 6.0016509701372875]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.01272934e-64 9.25683076e-29 -1.89378713e-29] [-2.31879648e-28 -1.23424410e-28 7.57514851e-29] [-1.73909736e-28 -1.23424410e-28 4.54508910e-28] [ 1.95648453e-28 2.46848820e-28 -3.03005940e-28] [-5.79699121e-29 1.23424410e-28 3.03005940e-28] [-2.31879648e-28 -1.23424410e-28 0.00000000e+00] [-8.69548681e-29 -1.15710385e-28 1.13627228e-28] [ 1.15939824e-28 1.06067852e-28 -6.06011881e-28] [-9.05779876e-31 5.94422181e-09 4.73446782e-30] [ 4.52889938e-31 -5.94422181e-09 2.36723391e-30] [-1.29246283e-44 5.94422181e-09 3.69880298e-30] [ 1.29246283e-44 -5.94422181e-09 0.00000000e+00] [ 7.24623901e-30 -5.94422181e-09 -2.95904239e-30] [-1.29246283e-44 5.94422181e-09 4.73446782e-30] [ 1.29246283e-44 -5.94422181e-09 -4.73446782e-30] [-1.29246283e-44 5.94422181e-09 4.73446782e-30] [-4.06738917e-09 1.92850641e-29 1.32565099e-28] [ 4.06738917e-09 -3.85701282e-30 -1.15994462e-28] [ 4.06738917e-09 1.54692239e-44 -1.51502970e-28] [-4.06738917e-09 -1.54692239e-44 1.51502970e-28] [ 4.06738917e-09 1.54692239e-44 -7.57514851e-29] [-4.06738917e-09 3.08561025e-29 7.57514851e-29] [-4.06738917e-09 3.08561025e-29 1.18361695e-28] [ 4.06738917e-09 3.08561025e-29 -1.46768502e-28] [-1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 -2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 -1.42581775e-09 -2.53211011e-12] [-1.09375662e-09 1.42581775e-09 2.53211011e-12] [ 1.09375662e-09 -1.42581775e-09 2.53211011e-12]] stress = [-8.02669876e-10 -2.35529031e-09 -1.02029469e-09 0.00000000e+00 0.00000000e+00 -2.81033147e-31] energy per atom = -28.36693591606144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0