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 16:12:29 -122.390418 15.886398 BFGS: 1 16:12:30 -136.461802 17.448478 BFGS: 2 16:12:30 -151.857693 18.787349 BFGS: 3 16:12:31 -168.321840 19.641562 BFGS: 4 16:12:33 -185.267118 19.334415 BFGS: 5 16:12:34 -201.327115 16.670017 BFGS: 6 16:12:35 -214.684990 11.726134 BFGS: 7 16:12:36 -222.028167 8.762306 BFGS: 8 16:12:37 -226.531620 7.890855 BFGS: 9 16:12:37 -231.053245 8.269492 BFGS: 10 16:12:38 -236.254230 8.343128 BFGS: 11 16:12:38 -241.065294 8.110991 BFGS: 12 16:12:39 -244.984187 8.465220 BFGS: 13 16:12:39 -248.029052 8.669366 BFGS: 14 16:12:41 -250.395436 8.720783 BFGS: 15 16:12:42 -252.273594 8.670693 BFGS: 16 16:12:42 -253.811504 8.559767 BFGS: 17 16:12:42 -255.111882 8.414667 BFGS: 18 16:12:43 -256.243618 8.251815 BFGS: 19 16:12:44 -257.252901 8.080845 BFGS: 20 16:12:45 -258.171511 7.907227 BFGS: 21 16:12:45 -259.022261 7.733992 BFGS: 22 16:12:46 -259.822380 7.562794 BFGS: 23 16:12:46 -260.585554 7.394549 BFGS: 24 16:12:47 -261.323702 7.228091 BFGS: 25 16:12:47 -262.047447 7.066293 BFGS: 26 16:12:48 -262.763958 6.909528 BFGS: 27 16:12:49 -263.480914 6.757142 BFGS: 28 16:12:49 -264.205062 6.609592 BFGS: 29 16:12:49 -264.940901 6.466593 BFGS: 30 16:12:50 -265.687863 6.326973 BFGS: 31 16:12:50 -266.672639 6.233865 BFGS: 32 16:12:51 -267.750654 6.167400 BFGS: 33 16:12:52 -269.020628 6.124571 BFGS: 34 16:12:52 -270.861012 6.163854 BFGS: 35 16:12:53 -272.991208 6.240694 BFGS: 36 16:12:54 -275.606625 6.386500 BFGS: 37 16:12:55 -278.892232 6.615753 BFGS: 38 16:12:56 -283.075369 7.704342 BFGS: 39 16:12:57 -288.433310 9.476221 BFGS: 40 16:12:58 -295.285645 11.941243 BFGS: 41 16:12:58 -303.994494 15.730691 BFGS: 42 16:12:58 -315.078802 20.949799 BFGS: 43 16:12:58 -329.287500 27.224447 BFGS: 44 16:12:59 -348.914820 33.259921 BFGS: 45 16:12:59 -376.544275 16.975680 BFGS: 46 16:13:00 -379.886978 15.613356 BFGS: 47 16:13:00 -381.266559 15.229138 BFGS: 48 16:13:01 -382.625268 14.655280 BFGS: 49 16:13:01 -383.925156 14.220046 BFGS: 50 16:13:02 -385.190696 13.828677 BFGS: 51 16:13:02 -386.398440 13.472589 BFGS: 52 16:13:03 -387.544059 13.135025 BFGS: 53 16:13:03 -388.626242 12.810376 BFGS: 54 16:13:04 -389.647449 12.494504 BFGS: 55 16:13:05 -390.611545 12.185642 BFGS: 56 16:13:05 -391.523025 11.882745 BFGS: 57 16:13:06 -392.386459 11.592371 BFGS: 58 16:13:06 -393.210482 11.297783 BFGS: 59 16:13:06 -393.992045 11.008551 BFGS: 60 16:13:07 -394.736436 10.723969 BFGS: 61 16:13:07 -395.447062 10.444496 BFGS: 62 16:13:07 -396.127071 10.169273 BFGS: 63 16:13:08 -396.780070 9.899972 BFGS: 64 16:13:08 -397.406653 9.632555 BFGS: 65 16:13:08 -398.005939 9.374369 BFGS: 66 16:13:09 -398.584284 9.114711 BFGS: 67 16:13:09 -399.142578 8.850433 BFGS: 68 16:13:09 -399.678899 8.599972 BFGS: 69 16:13:10 -400.197687 8.343221 BFGS: 70 16:13:10 -400.698898 8.087110 BFGS: 71 16:13:11 -401.182901 7.828343 BFGS: 72 16:13:11 -401.649913 7.569472 BFGS: 73 16:13:11 -402.100281 7.308473 BFGS: 74 16:13:11 -402.534229 7.039487 BFGS: 75 16:13:12 -402.949984 6.779563 BFGS: 76 16:13:12 -403.351249 6.508806 BFGS: 77 16:13:13 -403.735295 6.250238 BFGS: 78 16:13:13 -404.104653 5.982109 BFGS: 79 16:13:14 -404.458622 5.708177 BFGS: 80 16:13:14 -404.796683 5.429830 BFGS: 81 16:13:15 -405.118527 5.146720 BFGS: 82 16:13:15 -405.423871 4.859324 BFGS: 83 16:13:15 -405.712461 4.566930 BFGS: 84 16:13:15 -405.984007 4.269777 BFGS: 85 16:13:16 -406.238215 3.967107 BFGS: 86 16:13:16 -406.474751 3.659118 BFGS: 87 16:13:16 -406.693268 3.345003 BFGS: 88 16:13:16 -406.893383 3.024991 BFGS: 89 16:13:16 -407.074700 2.698144 BFGS: 90 16:13:16 -407.236785 2.364781 BFGS: 91 16:13:16 -407.379196 2.023668 BFGS: 92 16:13:16 -407.501453 1.675315 BFGS: 93 16:13:16 -407.603077 1.317778 BFGS: 94 16:13:17 -407.683563 0.952000 BFGS: 95 16:13:17 -407.742458 0.622164 BFGS: 96 16:13:18 -407.779454 0.436377 BFGS: 97 16:13:18 -407.795092 0.368511 BFGS: 98 16:13:18 -407.800377 0.369025 BFGS: 99 16:13:19 -407.825333 0.505425 BFGS: 100 16:13:19 -407.852174 0.616747 BFGS: 101 16:13:20 -407.880481 0.698563 BFGS: 102 16:13:20 -407.910160 0.769479 BFGS: 103 16:13:21 -407.941108 0.826717 BFGS: 104 16:13:21 -407.975703 0.872294 BFGS: 105 16:13:21 -408.010356 0.914117 BFGS: 106 16:13:21 -408.043280 0.966856 BFGS: 107 16:13:22 -408.091377 0.914526 BFGS: 108 16:13:22 -408.133799 1.101086 BFGS: 109 16:13:22 -408.176050 1.270782 BFGS: 110 16:13:22 -408.216959 1.300356 BFGS: 111 16:13:22 -408.258444 1.301655 BFGS: 112 16:13:22 -408.300077 1.292547 BFGS: 113 16:13:22 -408.342023 1.282308 BFGS: 114 16:13:22 -408.384247 1.271224 BFGS: 115 16:13:22 -408.426769 1.260194 BFGS: 116 16:13:22 -408.469718 1.249154 BFGS: 117 16:13:22 -408.513705 1.224378 BFGS: 118 16:13:22 -408.557571 1.213826 BFGS: 119 16:13:22 -408.601844 1.203599 BFGS: 120 16:13:22 -408.646654 1.192838 BFGS: 121 16:13:23 -408.691670 1.173891 BFGS: 122 16:13:23 -408.737124 1.165397 BFGS: 123 16:13:23 -408.782845 1.154488 BFGS: 124 16:13:23 -408.828923 1.144638 BFGS: 125 16:13:23 -408.875322 1.134422 BFGS: 126 16:13:23 -408.922064 1.124347 BFGS: 127 16:13:23 -408.969147 1.114243 BFGS: 128 16:13:23 -409.016577 1.104202 BFGS: 129 16:13:23 -409.064358 1.094197 BFGS: 130 16:13:23 -409.112495 1.084247 BFGS: 131 16:13:23 -409.160992 1.074346 BFGS: 132 16:13:23 -409.209853 1.064497 BFGS: 133 16:13:24 -409.259084 1.054699 BFGS: 134 16:13:24 -409.308688 1.044953 BFGS: 135 16:13:24 -409.358672 1.035257 BFGS: 136 16:13:24 -409.409039 1.025611 BFGS: 137 16:13:25 -409.459795 1.016016 BFGS: 138 16:13:25 -409.510946 1.006471 BFGS: 139 16:13:26 -409.562495 0.996975 BFGS: 140 16:13:26 -409.614832 0.987529 BFGS: 141 16:13:26 -409.668269 0.964662 BFGS: 142 16:13:26 -409.721513 0.956778 BFGS: 143 16:13:26 -409.776024 0.942564 BFGS: 144 16:13:26 -409.830405 0.931512 BFGS: 145 16:13:26 -409.885473 0.922953 BFGS: 146 16:13:26 -409.941164 0.913553 BFGS: 147 16:13:26 -409.997646 0.896795 BFGS: 148 16:13:26 -410.054068 0.888045 BFGS: 149 16:13:26 -410.111139 0.879766 BFGS: 150 16:13:27 -410.168454 0.870941 BFGS: 151 16:13:27 -410.226276 0.862531 BFGS: 152 16:13:27 -410.284441 0.853921 BFGS: 153 16:13:27 -410.343063 0.845525 BFGS: 154 16:13:27 -410.402074 0.837083 BFGS: 155 16:13:27 -410.461526 0.828761 BFGS: 156 16:13:27 -410.521390 0.820452 BFGS: 157 16:13:27 -410.581694 0.812226 BFGS: 158 16:13:27 -410.642425 0.804037 BFGS: 159 16:13:27 -410.703600 0.795913 BFGS: 160 16:13:27 -410.765215 0.787836 BFGS: 161 16:13:28 -410.827279 0.779818 BFGS: 162 16:13:28 -410.889793 0.771849 BFGS: 163 16:13:28 -410.952765 0.763936 BFGS: 164 16:13:28 -411.016197 0.756074 BFGS: 165 16:13:28 -411.080095 0.748264 BFGS: 166 16:13:28 -411.144463 0.740506 BFGS: 167 16:13:28 -411.209567 0.732800 BFGS: 168 16:13:28 -411.275112 0.722997 BFGS: 169 16:13:28 -411.341313 0.714138 BFGS: 170 16:13:28 -411.407841 0.706391 BFGS: 171 16:13:28 -411.474968 0.699005 BFGS: 172 16:13:29 -411.542503 0.691630 BFGS: 173 16:13:29 -411.610609 0.684328 BFGS: 174 16:13:29 -411.679169 0.677033 BFGS: 175 16:13:29 -411.748284 0.669789 BFGS: 176 16:13:29 -411.817885 0.662580 BFGS: 177 16:13:29 -411.888038 0.655417 BFGS: 178 16:13:29 -411.958697 0.648300 BFGS: 179 16:13:29 -412.029909 0.641223 BFGS: 180 16:13:29 -412.101646 0.642040 BFGS: 181 16:13:29 -412.173941 0.649737 BFGS: 182 16:13:29 -412.246776 0.658435 BFGS: 183 16:13:29 -412.320423 0.669207 BFGS: 184 16:13:30 -412.395078 0.681778 BFGS: 185 16:13:30 -412.469655 0.689254 BFGS: 186 16:13:30 -412.545427 0.700028 BFGS: 187 16:13:30 -412.621246 0.707548 BFGS: 188 16:13:30 -412.698173 0.718161 BFGS: 189 16:13:30 -412.775244 0.727547 BFGS: 190 16:13:30 -412.853118 0.748179 BFGS: 191 16:13:30 -412.932845 0.762266 BFGS: 192 16:13:30 -413.012153 0.768748 BFGS: 193 16:13:30 -413.093290 0.782198 BFGS: 194 16:13:31 -413.173657 0.786946 BFGS: 195 16:13:31 -413.257000 0.803959 BFGS: 196 16:13:31 -413.339912 0.809213 BFGS: 197 16:13:31 -413.428538 0.843056 BFGS: 198 16:13:31 -413.520139 0.900738 BFGS: 199 16:13:31 -413.605611 0.895595 BFGS: 200 16:13:31 -413.694975 0.924321 BFGS: 201 16:13:31 -413.787264 1.004938 BFGS: 202 16:13:31 -413.876223 0.999556 BFGS: 203 16:13:31 -413.966079 1.020732 BFGS: 204 16:13:31 -414.056095 0.995934 BFGS: 205 16:13:32 -414.146393 0.981479 BFGS: 206 16:13:32 -414.238478 0.993756 BFGS: 207 16:13:32 -414.331244 1.003013 BFGS: 208 16:13:32 -414.424776 1.012669 BFGS: 209 16:13:32 -414.519287 1.026425 BFGS: 210 16:13:32 -414.614322 1.034627 BFGS: 211 16:13:32 -414.710442 1.045332 BFGS: 212 16:13:32 -414.807335 1.055260 BFGS: 213 16:13:32 -414.905046 1.065269 BFGS: 214 16:13:32 -415.003576 1.075311 BFGS: 215 16:13:32 -415.102934 1.085417 BFGS: 216 16:13:32 -415.203529 1.099945 BFGS: 217 16:13:33 -415.305236 1.111680 BFGS: 218 16:13:33 -415.407735 1.122113 BFGS: 219 16:13:33 -415.511095 1.132635 BFGS: 220 16:13:33 -415.615323 1.143159 BFGS: 221 16:13:33 -415.720433 1.153742 BFGS: 222 16:13:33 -415.826438 1.164387 BFGS: 223 16:13:33 -415.933349 1.175100 BFGS: 224 16:13:33 -416.041176 1.185881 BFGS: 225 16:13:33 -416.149929 1.196732 BFGS: 226 16:13:33 -416.259620 1.207654 BFGS: 227 16:13:33 -416.370691 1.219057 BFGS: 228 16:13:33 -416.483307 1.242880 BFGS: 229 16:13:34 -416.597098 1.255082 BFGS: 230 16:13:34 -416.711869 1.266353 BFGS: 231 16:13:34 -416.827666 1.277789 BFGS: 232 16:13:34 -416.944482 1.289244 BFGS: 233 16:13:34 -417.062330 1.300779 BFGS: 234 16:13:34 -417.181220 1.312384 BFGS: 235 16:13:34 -417.301163 1.324066 BFGS: 236 16:13:34 -417.422171 1.335822 BFGS: 237 16:13:34 -417.544849 1.349022 BFGS: 238 16:13:34 -417.669029 1.363163 BFGS: 239 16:13:34 -417.794148 1.374478 BFGS: 240 16:13:35 -417.920733 1.386978 BFGS: 241 16:13:35 -418.048853 1.401991 BFGS: 242 16:13:35 -418.178135 1.414673 BFGS: 243 16:13:36 -418.308646 1.427305 BFGS: 244 16:13:36 -418.440371 1.439783 BFGS: 245 16:13:36 -418.573326 1.452330 BFGS: 246 16:13:37 -418.707523 1.464935 BFGS: 247 16:13:37 -418.842977 1.477624 BFGS: 248 16:13:38 -418.979704 1.490394 BFGS: 249 16:13:38 -419.117722 1.503250 BFGS: 250 16:13:39 -419.257484 1.524182 BFGS: 251 16:13:39 -419.399158 1.540320 BFGS: 252 16:13:40 -419.541994 1.552543 BFGS: 253 16:13:41 -419.686273 1.566311 BFGS: 254 16:13:41 -419.832027 1.584860 BFGS: 255 16:13:41 -419.979286 1.598995 BFGS: 256 16:13:42 -420.127952 1.612511 BFGS: 257 16:13:43 -420.278089 1.626343 BFGS: 258 16:13:43 -420.429702 1.640148 BFGS: 259 16:13:44 -420.582823 1.654089 BFGS: 260 16:13:44 -420.737472 1.668110 BFGS: 261 16:13:45 -420.893674 1.682241 BFGS: 262 16:13:46 -421.051455 1.696472 BFGS: 263 16:13:47 -421.210840 1.710810 BFGS: 264 16:13:48 -421.371856 1.725256 BFGS: 265 16:13:49 -421.535167 1.742252 BFGS: 266 16:13:50 -421.700558 1.759078 BFGS: 267 16:13:50 -421.867575 1.772798 BFGS: 268 16:13:51 -422.036889 1.797477 BFGS: 269 16:13:51 -422.208295 1.821098 BFGS: 270 16:13:52 -422.381527 1.832910 BFGS: 271 16:13:52 -422.556764 1.850515 BFGS: 272 16:13:52 -422.733822 1.865140 BFGS: 273 16:13:53 -422.912848 1.881381 BFGS: 274 16:13:53 -423.093826 1.896921 BFGS: 275 16:13:54 -423.276821 1.913015 BFGS: 276 16:13:54 -423.461857 1.929013 BFGS: 277 16:13:55 -423.648983 1.945273 BFGS: 278 16:13:55 -423.838235 1.961609 BFGS: 279 16:13:56 -424.029987 1.982533 BFGS: 280 16:13:57 -424.224015 1.999836 BFGS: 281 16:13:58 -424.420261 2.017118 BFGS: 282 16:13:58 -424.618789 2.034105 BFGS: 283 16:13:59 -424.819662 2.051348 BFGS: 284 16:13:59 -425.022932 2.068642 BFGS: 285 16:14:00 -425.229053 2.097434 BFGS: 286 16:14:01 -425.437417 2.113303 BFGS: 287 16:14:01 -425.648426 2.136733 BFGS: 288 16:14:02 -425.862515 2.154121 BFGS: 289 16:14:02 -426.079746 2.170700 BFGS: 290 16:14:03 -426.299887 2.195922 BFGS: 291 16:14:03 -426.523234 2.212131 BFGS: 292 16:14:04 -426.749396 2.233026 BFGS: 293 16:14:05 -426.978554 2.251000 BFGS: 294 16:14:06 -427.210717 2.271045 BFGS: 295 16:14:07 -427.446006 2.290060 BFGS: 296 16:14:08 -427.684463 2.310065 BFGS: 297 16:14:08 -427.926193 2.329777 BFGS: 298 16:14:08 -428.171258 2.350041 BFGS: 299 16:14:09 -428.419757 2.370318 BFGS: 300 16:14:09 -428.671768 2.390969 BFGS: 301 16:14:10 -428.927391 2.411767 BFGS: 302 16:14:10 -429.186716 2.432872 BFGS: 303 16:14:11 -429.449845 2.454187 BFGS: 304 16:14:11 -429.716879 2.475788 BFGS: 305 16:14:11 -429.987927 2.497635 BFGS: 306 16:14:12 -430.263099 2.519764 BFGS: 307 16:14:12 -430.542512 2.542164 BFGS: 308 16:14:13 -430.826286 2.564853 BFGS: 309 16:14:14 -431.114547 2.587831 BFGS: 310 16:14:15 -431.407426 2.611111 BFGS: 311 16:14:15 -431.705058 2.634697 BFGS: 312 16:14:16 -432.007790 2.662782 BFGS: 313 16:14:16 -432.315713 2.690132 BFGS: 314 16:14:16 -432.629488 2.712016 BFGS: 315 16:14:17 -432.948343 2.738737 BFGS: 316 16:14:17 -433.273031 2.762741 BFGS: 317 16:14:18 -433.603264 2.789351 BFGS: 318 16:14:18 -433.939557 2.814746 BFGS: 319 16:14:19 -434.281896 2.848288 BFGS: 320 16:14:19 -434.630011 2.873456 BFGS: 321 16:14:19 -434.984669 2.901006 BFGS: 322 16:14:20 -435.346262 2.928095 BFGS: 323 16:14:20 -435.714765 2.956474 BFGS: 324 16:14:21 -436.090545 2.984766 BFGS: 325 16:14:21 -436.473713 3.013934 BFGS: 326 16:14:22 -436.864606 3.043280 BFGS: 327 16:14:22 -437.263418 3.073325 BFGS: 328 16:14:23 -437.670478 3.103712 BFGS: 329 16:14:23 -438.086366 3.152199 BFGS: 330 16:14:24 -438.512323 3.203293 BFGS: 331 16:14:24 -438.946657 3.256966 BFGS: 332 16:14:25 -439.390552 3.311250 BFGS: 333 16:14:25 -439.844077 3.367712 BFGS: 334 16:14:26 -440.308355 3.425504 BFGS: 335 16:14:26 -440.781003 3.485840 BFGS: 336 16:14:27 -441.265708 3.546028 BFGS: 337 16:14:27 -441.761229 3.609463 BFGS: 338 16:14:27 -442.266352 3.672947 BFGS: 339 16:14:28 -442.777981 3.743087 BFGS: 340 16:14:28 -443.295687 3.809564 BFGS: 341 16:14:28 -443.821882 3.884557 BFGS: 342 16:14:29 -444.353563 3.956881 BFGS: 343 16:14:29 -444.896611 4.026251 BFGS: 344 16:14:29 -445.446509 4.104788 BFGS: 345 16:14:30 -446.004421 4.177359 BFGS: 346 16:14:30 -446.570086 4.266055 BFGS: 347 16:14:31 -447.141301 4.340696 BFGS: 348 16:14:32 -447.720950 4.420876 BFGS: 349 16:14:32 -448.310860 4.500442 BFGS: 350 16:14:32 -448.909007 4.583516 BFGS: 351 16:14:32 -449.516806 4.678925 BFGS: 352 16:14:32 -450.129794 4.773138 BFGS: 353 16:14:32 -450.747422 4.861278 BFGS: 354 16:14:32 -451.380985 4.976970 BFGS: 355 16:14:32 -452.014660 5.067956 BFGS: 356 16:14:32 -452.665005 5.158973 BFGS: 357 16:14:32 -453.326308 5.254471 BFGS: 358 16:14:33 -453.998741 5.350998 BFGS: 359 16:14:33 -454.681139 5.450552 BFGS: 360 16:14:33 -455.373870 5.551787 BFGS: 361 16:14:33 -456.078088 5.675558 BFGS: 362 16:14:33 -456.793095 5.781717 BFGS: 363 16:14:33 -457.519647 5.889979 BFGS: 364 16:14:33 -458.256756 6.000465 BFGS: 365 16:14:33 -459.004154 6.112847 BFGS: 366 16:14:33 -459.763314 6.234214 BFGS: 367 16:14:33 -460.534297 6.359413 BFGS: 368 16:14:34 -461.317845 6.483270 BFGS: 369 16:14:34 -462.114174 6.606715 BFGS: 370 16:14:34 -462.922485 6.732750 BFGS: 371 16:14:34 -463.742844 6.861505 BFGS: 372 16:14:34 -464.575514 6.993010 BFGS: 373 16:14:34 -465.420774 7.127357 BFGS: 374 16:14:34 -466.278930 7.264606 BFGS: 375 16:14:34 -467.150294 7.404834 BFGS: 376 16:14:34 -468.035202 7.548112 BFGS: 377 16:14:35 -468.934441 7.701087 BFGS: 378 16:14:35 -469.845698 7.852576 BFGS: 379 16:14:35 -470.773402 8.004580 BFGS: 380 16:14:35 -471.716197 8.161347 BFGS: 381 16:14:35 -472.674629 8.320901 BFGS: 382 16:14:35 -473.649014 8.484226 BFGS: 383 16:14:35 -474.639889 8.650978 BFGS: 384 16:14:35 -475.647762 8.821399 BFGS: 385 16:14:35 -476.673202 8.995469 BFGS: 386 16:14:35 -477.716809 9.173268 BFGS: 387 16:14:36 -478.779227 9.354819 BFGS: 388 16:14:36 -479.861288 9.545510 BFGS: 389 16:14:36 -480.963655 9.743305 BFGS: 390 16:14:36 -482.088189 9.943895 BFGS: 391 16:14:36 -483.234665 10.142651 BFGS: 392 16:14:37 -484.404444 10.342985 BFGS: 393 16:14:38 -485.598183 10.547478 BFGS: 394 16:14:38 -486.816868 10.755002 BFGS: 395 16:14:38 -488.061728 10.965613 BFGS: 396 16:14:39 -489.334032 11.178846 BFGS: 397 16:14:39 -490.635167 11.394246 BFGS: 398 16:14:39 -491.966610 11.611160 BFGS: 399 16:14:40 -493.329939 11.828760 BFGS: 400 16:14:40 -494.726818 12.045974 BFGS: 401 16:14:40 -496.159407 12.267310 BFGS: 402 16:14:40 -497.630381 12.481504 BFGS: 403 16:14:41 -499.138788 12.687557 BFGS: 404 16:14:41 -500.688692 12.890856 BFGS: 405 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746 16:17:37 -754.688898 21.022638 BFGS: 747 16:17:37 -756.822614 20.919934 BFGS: 748 16:17:38 -758.985736 21.089491 BFGS: 749 16:17:39 -761.178596 21.533225 BFGS: 750 16:17:39 -763.399505 21.968032 BFGS: 751 16:17:40 -765.648851 22.428716 BFGS: 752 16:17:41 -767.924273 22.863671 BFGS: 753 16:17:41 -770.226740 23.324725 BFGS: 754 16:17:41 -772.557135 23.785205 BFGS: 755 16:17:42 -774.908823 24.215744 BFGS: 756 16:17:42 -777.287341 24.649990 BFGS: 757 16:17:43 -779.688558 25.082758 BFGS: 758 16:17:44 -782.112429 25.515861 BFGS: 759 16:17:44 -784.557922 25.965368 BFGS: 760 16:17:44 -787.021802 26.394420 BFGS: 761 16:17:45 -789.507942 26.822112 BFGS: 762 16:17:45 -792.013045 27.252392 BFGS: 763 16:17:45 -794.537580 27.694023 BFGS: 764 16:17:46 -797.080107 28.118060 BFGS: 765 16:17:46 -799.638828 28.539760 BFGS: 766 16:17:46 -802.213260 28.959754 BFGS: 767 16:17:47 -804.802410 29.377325 BFGS: 768 16:17:47 -807.408047 29.863485 BFGS: 769 16:17:47 -810.025539 30.298220 BFGS: 770 16:17:48 -812.656265 30.709429 BFGS: 771 16:17:48 -815.300197 31.129720 BFGS: 772 16:17:49 -817.960949 31.539394 BFGS: 773 16:17:49 -820.631868 31.943739 BFGS: 774 16:17:49 -823.314177 32.347157 BFGS: 775 16:17:50 -826.006336 32.747009 BFGS: 776 16:17:50 -828.708959 33.155955 BFGS: 777 16:17:51 -831.419720 33.550352 BFGS: 778 16:17:51 -834.141180 33.958951 BFGS: 779 16:17:51 -836.871368 34.350919 BFGS: 780 16:17:52 -839.611597 34.761081 BFGS: 781 16:17:53 -842.360925 35.163816 BFGS: 782 16:17:54 -845.118035 35.569369 BFGS: 783 16:17:54 -847.882685 35.951325 BFGS: 784 16:17:55 -850.657774 36.354044 BFGS: 785 16:17:55 -853.440594 36.732504 BFGS: 786 16:17:56 -856.233784 37.111008 BFGS: 787 16:17:57 -859.036571 37.504126 BFGS: 788 16:17:57 -861.850001 37.884946 BFGS: 789 16:17:58 -864.676606 38.259132 BFGS: 790 16:17:59 -867.513090 38.631467 BFGS: 791 16:17:59 -870.359822 39.002276 BFGS: 792 16:18:00 -873.217202 39.391160 BFGS: 793 16:18:01 -876.086296 39.773334 BFGS: 794 16:18:01 -878.967367 40.162739 BFGS: 795 16:18:02 -881.859472 40.526708 BFGS: 796 16:18:02 -884.764340 40.905840 BFGS: 797 16:18:03 -887.681513 41.268251 BFGS: 798 16:18:03 -890.610940 41.628076 BFGS: 799 16:18:04 -893.553593 42.011948 BFGS: 800 16:18:04 -896.509622 42.369011 BFGS: 801 16:18:05 -899.479181 42.723572 BFGS: 802 16:18:05 -902.462832 43.076169 BFGS: 803 16:18:06 -905.460740 43.426348 BFGS: 804 16:18:07 -908.473410 43.774394 BFGS: 805 16:18:07 -911.501200 44.142622 BFGS: 806 16:18:08 -914.545387 44.492850 BFGS: 807 16:18:09 -917.609878 44.853637 BFGS: 808 16:18:09 -920.693444 45.218967 BFGS: 809 16:18:10 -923.791595 45.550694 BFGS: 810 16:18:10 -926.908651 45.886355 BFGS: 811 16:18:11 -930.038244 46.225750 BFGS: 812 16:18:11 -933.188503 46.579061 BFGS: 813 16:18:11 -936.352033 46.908208 BFGS: 814 16:18:12 -939.538750 47.227151 BFGS: 815 16:18:12 -942.737626 47.529942 BFGS: 816 16:18:13 -945.961059 47.843973 BFGS: 817 16:18:13 -949.192720 48.130155 BFGS: 818 16:18:14 -952.455285 48.456089 BFGS: 819 16:18:14 -955.717031 48.712914 BFGS: 820 16:18:14 -959.031454 49.058504 BFGS: 821 16:18:15 -962.272644 49.200329 BFGS: 822 16:18:15 -965.538020 49.383756 BFGS: 823 16:18:16 -968.947070 49.776454 BFGS: 824 16:18:16 -972.403667 50.242938 BFGS: 825 16:18:17 -975.778378 50.387038 BFGS: 826 16:18:18 -979.153857 50.518800 BFGS: 827 16:18:18 -982.529841 50.636118 BFGS: 828 16:18:19 -985.910692 50.783792 BFGS: 829 16:18:20 -989.293443 50.891516 BFGS: 830 16:18:20 -992.681072 50.991725 BFGS: 831 16:18:21 -996.069499 51.043347 BFGS: 832 16:18:21 -999.460123 51.078269 BFGS: 833 16:18:22 -1002.857393 51.098233 BFGS: 834 16:18:23 -1006.258393 51.095291 BFGS: 835 16:18:23 -1009.664442 51.068864 BFGS: 836 16:18:24 -1013.074594 51.019361 BFGS: 837 16:18:25 -1016.489446 50.945383 BFGS: 838 16:18:25 -1019.909563 50.845479 BFGS: 839 16:18:26 -1023.335480 50.718125 BFGS: 840 16:18:27 -1026.768168 50.613390 BFGS: 841 16:18:27 -1030.207750 50.456581 BFGS: 842 16:18:27 -1033.653048 50.233671 BFGS: 843 16:18:28 -1037.107486 50.000126 BFGS: 844 16:18:29 -1040.571115 49.750946 BFGS: 845 16:18:29 -1044.040350 49.421865 BFGS: 846 16:18:29 -1047.520031 49.089978 BFGS: 847 16:18:30 -1051.008010 48.705566 BFGS: 848 16:18:30 -1054.506235 48.248431 BFGS: 849 16:18:31 -1058.015011 47.756716 BFGS: 850 16:18:31 -1061.535944 47.193454 BFGS: 851 16:18:32 -1065.068543 46.679991 BFGS: 852 16:18:32 -1068.610834 48.352602 BFGS: 853 16:18:33 -1072.163358 50.039221 BFGS: 854 16:18:34 -1075.726307 51.739771 BFGS: 855 16:18:34 -1079.299601 53.454560 BFGS: 856 16:18:35 -1082.883365 55.183973 BFGS: 857 16:18:36 -1086.479816 56.933445 BFGS: 858 16:18:36 -1090.088740 58.691238 BFGS: 859 16:18:36 -1093.709777 60.468160 BFGS: 860 16:18:37 -1097.293280 62.242539 BFGS: 861 16:18:37 -1100.673132 63.923437 BFGS: 862 16:18:38 -1103.853896 65.513020 BFGS: 863 16:18:38 -1106.860594 67.023127 BFGS: 864 16:18:39 -1109.708678 68.456589 BFGS: 865 16:18:39 -1112.408239 69.805601 BFGS: 866 16:18:40 -1114.968440 71.088163 BFGS: 867 16:18:41 -1117.402129 72.303976 BFGS: 868 16:18:42 -1119.724871 73.452958 BFGS: 869 16:18:42 -1121.955138 74.543516 BFGS: 870 16:18:43 -1124.096187 75.578716 BFGS: 871 16:18:43 -1126.157221 76.560295 BFGS: 872 16:18:44 -1128.144702 77.494589 BFGS: 873 16:18:44 -1130.064852 78.375517 BFGS: 874 16:18:45 -1131.925570 79.212185 BFGS: 875 16:18:45 -1133.727525 80.003666 BFGS: 876 16:18:46 -1135.483845 80.748439 BFGS: 877 16:18:46 -1137.195533 81.454638 BFGS: 878 16:18:47 -1138.868029 82.116951 BFGS: 879 16:18:47 -1140.503135 82.736650 BFGS: 880 16:18:48 -1142.103514 83.314391 BFGS: 881 16:18:48 -1143.672231 83.848084 BFGS: 882 16:18:49 -1145.214516 84.341893 BFGS: 883 16:18:49 -1146.728219 84.793760 BFGS: 884 16:18:50 -1148.216512 85.201031 BFGS: 885 16:18:50 -1149.682637 85.566420 BFGS: 886 16:18:51 -1151.124738 85.887011 BFGS: 887 16:18:52 -1152.545500 86.160939 BFGS: 888 16:18:52 -1153.946710 86.391043 BFGS: 889 16:18:53 -1155.328082 86.571089 BFGS: 890 16:18:54 -1156.692111 86.697209 BFGS: 891 16:18:54 -1158.036551 86.771873 BFGS: 892 16:18:55 -1159.364498 86.789838 BFGS: 893 16:18:55 -1160.675150 86.749619 BFGS: 894 16:18:56 -1161.967644 86.651079 BFGS: 895 16:18:56 -1163.246327 86.486110 BFGS: 896 16:18:57 -1164.508598 86.256709 BFGS: 897 16:18:58 -1165.757470 85.950982 BFGS: 898 16:18:58 -1166.984706 85.573677 BFGS: 899 16:18:59 -1168.205218 85.106927 BFGS: 900 16:19:00 -1169.408505 84.558816 BFGS: 901 16:19:00 -1170.607901 83.907214 BFGS: 902 16:19:01 -1171.789126 83.155539 BFGS: 903 16:19:01 -1172.972791 82.260497 BFGS: 904 16:19:02 -1174.090909 81.298437 BFGS: 905 16:19:02 -1175.085446 80.308604 BFGS: 906 16:19:03 -1176.056102 79.241199 BFGS: 907 16:19:03 -1176.905315 78.185813 BFGS: 908 16:19:04 -1177.791726 77.012000 BFGS: 909 16:19:04 -1178.537348 75.911272 BFGS: 910 16:19:05 -1179.360676 74.642362 BFGS: 911 16:19:05 -1180.064828 73.475053 BFGS: 912 16:19:06 -1180.820496 72.180935 BFGS: 913 16:19:06 -1181.521249 70.932311 BFGS: 914 16:19:07 -1182.244714 69.614482 BFGS: 915 16:19:07 -1182.947480 68.300950 BFGS: 916 16:19:08 -1183.660904 66.945695 BFGS: 917 16:19:08 -1184.366473 65.585930 BFGS: 918 16:19:09 -1185.077567 64.176387 BFGS: 919 16:19:10 -1185.782394 62.774236 BFGS: 920 16:19:10 -1186.491091 61.343455 BFGS: 921 16:19:11 -1187.191352 59.902530 BFGS: 922 16:19:12 -1187.891950 58.432095 BFGS: 923 16:19:12 -1188.581224 56.947321 BFGS: 924 16:19:13 -1189.263893 55.435711 BFGS: 925 16:19:13 -1189.931874 53.904725 BFGS: 926 16:19:14 -1190.586682 52.341130 BFGS: 927 16:19:14 -1191.221542 50.757019 BFGS: 928 16:19:15 -1191.838412 49.137211 BFGS: 929 16:19:16 -1192.430367 47.483128 BFGS: 930 16:19:16 -1192.998750 45.781186 BFGS: 931 16:19:17 -1193.539291 44.024218 BFGS: 932 16:19:17 -1194.054288 42.181904 BFGS: 933 16:19:18 -1194.541944 40.251722 BFGS: 934 16:19:18 -1195.012479 38.160334 BFGS: 935 16:19:19 -1195.477756 35.814415 BFGS: 936 16:19:20 -1195.935859 33.300410 BFGS: 937 16:19:20 -1196.404648 30.942380 BFGS: 938 16:19:21 -1196.989560 28.683913 BFGS: 939 16:19:21 -1197.769274 26.469852 BFGS: 940 16:19:22 -1198.761969 24.328953 BFGS: 941 16:19:22 -1199.588530 22.929274 BFGS: 942 16:19:23 -1200.359219 21.861737 BFGS: 943 16:19:23 -1201.106870 20.972888 BFGS: 944 16:19:23 -1201.846324 20.191995 BFGS: 945 16:19:24 -1202.583704 19.484633 BFGS: 946 16:19:25 -1203.322556 18.830073 BFGS: 947 16:19:25 -1204.064432 18.431036 BFGS: 948 16:19:26 -1204.809893 18.272166 BFGS: 949 16:19:27 -1205.558707 18.113542 BFGS: 950 16:19:27 -1206.310466 17.951665 BFGS: 951 16:19:28 -1207.062282 17.784864 BFGS: 952 16:19:29 -1207.814257 17.604437 BFGS: 953 16:19:29 -1208.562115 17.418722 BFGS: 954 16:19:30 -1209.301532 17.220935 BFGS: 955 16:19:30 -1210.033621 17.003444 BFGS: 956 16:19:31 -1210.751296 16.935295 BFGS: 957 16:19:32 -1211.449903 17.598657 BFGS: 958 16:19:32 -1212.121874 18.633712 BFGS: 959 16:19:33 -1212.757768 20.306908 BFGS: 960 16:19:34 -1213.344394 22.578271 BFGS: 961 16:19:35 -1213.860582 25.737812 BFGS: 962 16:19:35 -1214.235475 30.573472 BFGS: 963 16:19:36 -1214.377162 31.666529 BFGS: 964 16:19:37 -1214.665802 32.691774 BFGS: 965 16:19:37 -1214.896392 32.994827 BFGS: 966 16:19:37 -1215.111163 33.003802 BFGS: 967 16:19:38 -1215.326998 32.867653 BFGS: 968 16:19:38 -1215.557946 32.650692 BFGS: 969 16:19:39 -1215.818928 32.386303 BFGS: 970 16:19:39 -1216.126417 32.090875 BFGS: 971 16:19:39 -1216.499289 31.775666 BFGS: 972 16:19:40 -1216.955527 31.422570 BFGS: 973 16:19:40 -1217.521752 31.055001 BFGS: 974 16:19:41 -1218.222630 30.660301 BFGS: 975 16:19:42 -1219.093120 30.250088 BFGS: 976 16:19:42 -1220.172405 29.841185 BFGS: 977 16:19:43 -1221.499994 29.393848 BFGS: 978 16:19:44 -1223.156083 28.964909 BFGS: 979 16:19:45 -1225.209711 28.544065 BFGS: 980 16:19:45 -1227.522319 28.211317 BFGS: 981 16:19:46 -1229.959868 27.972287 BFGS: 982 16:19:46 -1232.504531 27.840819 BFGS: 983 16:19:47 -1235.156631 27.784288 BFGS: 984 16:19:48 -1237.882826 27.811415 BFGS: 985 16:19:48 -1240.691172 27.865195 BFGS: 986 16:19:49 -1243.536468 27.974603 BFGS: 987 16:19:49 -1246.332882 28.076369 BFGS: 988 16:19:50 -1249.137765 28.185752 BFGS: 989 16:19:50 -1251.995854 28.269534 BFGS: 990 16:19:51 -1254.906262 28.361263 BFGS: 991 16:19:51 -1257.863151 28.440584 BFGS: 992 16:19:52 -1260.858375 28.544537 BFGS: 993 16:19:53 -1263.929332 28.704201 BFGS: 994 16:19:53 -1267.242825 28.967930 BFGS: 995 16:19:54 -1270.866753 29.239663 BFGS: 996 16:19:55 -1274.743772 29.519922 BFGS: 997 16:19:55 -1278.805084 29.767007 BFGS: 998 16:19:55 -1282.972368 30.000213 BFGS: 999 16:19:56 -1287.150827 30.184429 BFGS: 1000 16:19:57 -1291.388330 30.283001 BFGS: 1001 16:19:57 -1295.692685 30.306697 BFGS: 1002 16:19:58 -1300.093528 30.218188 BFGS: 1003 16:19:58 -1304.619723 30.005467 BFGS: 1004 16:19:59 -1309.285983 29.643048 BFGS: 1005 16:19:59 -1314.091425 29.117632 BFGS: 1006 16:20:00 -1319.097479 28.360410 BFGS: 1007 16:20:00 -1324.308242 27.339710 BFGS: 1008 16:20:01 -1329.838367 25.910405 BFGS: 1009 16:20:01 -1334.979176 24.208040 BFGS: 1010 16:20:02 -1339.422024 22.360448 BFGS: 1011 16:20:03 -1343.247411 20.399679 BFGS: 1012 16:20:03 -1346.491974 18.411170 BFGS: 1013 16:20:03 -1349.237361 16.427112 BFGS: 1014 16:20:04 -1351.556077 14.462835 BFGS: 1015 16:20:04 -1353.472385 12.625550 BFGS: 1016 16:20:05 -1355.085454 10.845427 BFGS: 1017 16:20:05 -1356.419431 9.174393 BFGS: 1018 16:20:06 -1357.510878 7.617214 BFGS: 1019 16:20:06 -1358.396822 6.167146 BFGS: 1020 16:20:07 -1359.096597 4.843264 BFGS: 1021 16:20:07 -1359.635037 3.632408 BFGS: 1022 16:20:07 -1360.028001 2.560730 BFGS: 1023 16:20:08 -1360.294023 1.759080 BFGS: 1024 16:20:08 -1360.447132 1.297841 BFGS: 1025 16:20:09 -1360.501079 1.064531 BFGS: 1026 16:20:09 -1360.520163 0.895224 BFGS: 1027 16:20:10 -1360.559524 0.727624 BFGS: 1028 16:20:10 -1360.574457 0.728251 BFGS: 1029 16:20:11 -1360.581227 0.679256 BFGS: 1030 16:20:11 -1360.583499 0.714186 BFGS: 1031 16:20:11 -1360.585010 0.719403 BFGS: 1032 16:20:12 -1360.585986 0.711027 BFGS: 1033 16:20:12 -1360.587259 0.692132 BFGS: 1034 16:20:12 -1360.589369 0.734996 BFGS: 1035 16:20:13 -1360.593506 0.843950 BFGS: 1036 16:20:13 -1360.602165 1.068590 BFGS: 1037 16:20:13 -1360.623518 1.582754 BFGS: 1038 16:20:14 -1360.697764 3.173901 BFGS: 1039 16:20:14 -1360.790670 4.865154 BFGS: 1040 16:20:14 -1360.876887 6.637268 BFGS: 1041 16:20:15 -1360.945853 8.175993 BFGS: 1042 16:20:15 -1361.024325 9.734070 BFGS: 1043 16:20:15 -1361.110244 11.391934 BFGS: 1044 16:20:16 -1361.219085 12.943833 BFGS: 1045 16:20:16 -1361.411269 14.562557 BFGS: 1046 16:20:17 -1361.682065 16.084831 BFGS: 1047 16:20:17 -1362.044218 17.493408 BFGS: 1048 16:20:17 -1362.544688 18.858617 BFGS: 1049 16:20:18 -1363.246252 20.036727 BFGS: 1050 16:20:18 -1364.218445 21.021325 BFGS: 1051 16:20:18 -1365.529657 21.727474 BFGS: 1052 16:20:19 -1367.092450 22.186009 BFGS: 1053 16:20:20 -1368.571937 23.327226 BFGS: 1054 16:20:20 -1371.375112 20.639618 BFGS: 1055 16:20:20 -1373.546894 19.979418 BFGS: 1056 16:20:21 -1375.950988 13.873457 BFGS: 1057 16:20:21 -1377.630199 10.376843 BFGS: 1058 16:20:22 -1378.164371 8.734265 BFGS: 1059 16:20:22 -1378.457301 7.395376 BFGS: 1060 16:20:23 -1378.640186 5.995175 BFGS: 1061 16:20:23 -1378.724576 5.316966 BFGS: 1062 16:20:23 -1378.814273 4.912881 BFGS: 1063 16:20:24 -1378.862115 4.830200 BFGS: 1064 16:20:24 -1379.063436 4.026451 BFGS: 1065 16:20:25 -1379.147828 4.373756 BFGS: 1066 16:20:25 -1379.189036 4.643616 BFGS: 1067 16:20:26 -1379.210518 4.564299 BFGS: 1068 16:20:26 -1379.225070 4.424895 BFGS: 1069 16:20:26 -1379.265961 4.080472 BFGS: 1070 16:20:27 -1379.354325 3.670411 BFGS: 1071 16:20:27 -1379.545124 4.233893 BFGS: 1072 16:20:28 -1379.755021 4.169672 BFGS: 1073 16:20:28 -1379.984366 3.568497 BFGS: 1074 16:20:29 -1380.201341 2.363259 BFGS: 1075 16:20:29 -1380.325478 0.354791 BFGS: 1076 16:20:29 -1380.329952 0.163590 BFGS: 1077 16:20:30 -1380.330850 0.009384 BFGS: 1078 16:20:30 -1380.330854 0.001845 BFGS: 1079 16:20:30 -1380.330855 0.000267 BFGS: 1080 16:20:31 -1380.330855 0.000085 BFGS: 1081 16:20:31 -1380.330855 0.000006 BFGS: 1082 16:20:31 -1380.330855 0.000001 BFGS: 1083 16:20:32 -1380.330855 0.000000 BFGS: 1084 16:20:32 -1380.330855 0.000000 BFGS: 1085 16:20:33 -1380.330855 0.000000 Minimization converged after 1085 steps. Maximum force component: 1.6414604777953599e-09 eV/Angstrom Maximum stress component: 5.711912689591658e-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', '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 2.15971785e-51 0.00000000e+00] [1.58842207e-50 5.00000000e-01 0.00000000e+00] [1.58842207e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.15971785e-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] [8.28668186e-35 8.73227998e-01 2.50000000e-01] [0.00000000e+00 1.26772002e-01 2.50000000e-01] [5.00000000e-01 3.73227998e-01 7.50000000e-01] [5.00000000e-01 6.26772002e-01 7.50000000e-01] [9.20145051e-35 1.26772002e-01 7.50000000e-01] [3.74988468e-35 8.73227998e-01 7.50000000e-01] [5.00000000e-01 6.26772002e-01 2.50000000e-01] [5.00000000e-01 3.73227998e-01 2.50000000e-01] [2.44630081e-01 5.37018854e-35 2.50000000e-01] [7.55369919e-01 3.72138812e-35 2.50000000e-01] [2.55369919e-01 5.00000000e-01 7.50000000e-01] [7.44630081e-01 5.00000000e-01 7.50000000e-01] [7.55369919e-01 0.00000000e+00 7.50000000e-01] [2.44630081e-01 0.00000000e+00 7.50000000e-01] [7.44630081e-01 5.00000000e-01 2.50000000e-01] [2.55369919e-01 5.00000000e-01 2.50000000e-01] [7.48866540e-01 3.63307500e-01 6.08823776e-01] [2.51133460e-01 6.36692500e-01 6.08823776e-01] [7.51133460e-01 8.63307500e-01 3.91176224e-01] [2.48866540e-01 1.36692500e-01 3.91176224e-01] [2.48866540e-01 8.63307500e-01 1.08823776e-01] [7.51133460e-01 1.36692500e-01 1.08823776e-01] [2.51133460e-01 3.63307500e-01 8.91176224e-01] [7.48866540e-01 6.36692500e-01 8.91176224e-01] [2.51133460e-01 6.36692500e-01 3.91176224e-01] [7.48866540e-01 3.63307500e-01 3.91176224e-01] [2.48866540e-01 1.36692500e-01 6.08823776e-01] [7.51133460e-01 8.63307500e-01 6.08823776e-01] [7.51133460e-01 1.36692500e-01 8.91176224e-01] [2.48866540e-01 8.63307500e-01 8.91176224e-01] [7.48866540e-01 6.36692500e-01 1.08823776e-01] [2.51133460e-01 3.63307500e-01 1.08823776e-01]] cellpar = Cell([[2.1874501634971693, 1.7435207786206255e-35, 0.0], [-2.1208753763091406e-35, 2.4751054456191772, 0.0], [0.0, 0.0, 6.106516174791766]]) 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] [-2.40922896e-63 2.81162005e-28 3.85375350e-28] [-5.52190053e-29 3.74882673e-28 1.54150140e-28] [ 1.65657016e-28 -2.49921782e-28 -3.08300280e-28] [-1.10438011e-28 -3.74882673e-28 -6.16600560e-28] [ 5.52190053e-29 2.49921782e-28 -3.08300280e-28] [ 1.03535635e-28 3.74882673e-28 -6.16600560e-28] [-1.10438011e-28 4.99843564e-28 3.08300280e-28] [ 1.07076843e-63 -1.24960891e-28 0.00000000e+00] [ 2.76095027e-29 -6.75425915e-10 -4.32041897e-29] [-5.52190053e-29 6.75425915e-10 1.44515756e-29] [ 5.78760874e-45 -6.75425915e-10 -2.40859594e-29] [-1.10438011e-28 6.75425915e-10 3.85375350e-29] [-5.52190053e-29 6.75425915e-10 -2.89031513e-29] [ 2.76095027e-29 -6.75425915e-10 1.44515756e-29] [-2.76095027e-29 6.75425915e-10 -3.85375350e-29] [ 2.76095027e-29 -6.75425915e-10 2.40859594e-30] [ 1.21780036e-09 -2.18681559e-28 -5.00987955e-28] [-1.21780036e-09 -3.12402228e-28 1.54150140e-28] [-1.21780036e-09 -2.18681559e-28 1.54150140e-28] [ 1.21780036e-09 -3.74882673e-28 0.00000000e+00] [-1.21780036e-09 2.49921782e-28 1.54150140e-28] [ 1.21780036e-09 -1.56201114e-28 7.70750700e-28] [ 1.21780036e-09 -1.24960891e-28 -2.31225210e-28] [-1.21780036e-09 1.87441337e-28 -2.31225210e-28] [ 1.64146048e-09 -1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 -1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 -1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 -1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 1.89286167e-11 1.53812958e-09] [-1.64146048e-09 1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 -1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 -1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 -1.89286167e-11 1.53812958e-09] [ 1.64146048e-09 1.89286167e-11 -1.53812958e-09] [-1.64146048e-09 -1.89286167e-11 -1.53812958e-09]] stress = [-5.71191269e-10 -5.05127763e-10 -4.71128380e-10 0.00000000e+00 0.00000000e+00 -7.28515112e-32] energy per atom = -28.75689280265958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0