element(s): ['H', 'W'] AFLOW prototype label: A6B_mC28_12_6i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4724', '0.28922692', '0.86984836', '142.8735', '0.51808071', '0.057376229', '0.87180073', '0.44103312', '0.47705716', '0.67103838', '0.2923442', '0.27226491', '0.90858876', '0.66684493', '0.83920808', '0.0020280618', '0.86521011', '0.22472465'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'W'] representative atom coordinates = [[0.51808071 0. 0.05737623] [0.87180073 0. 0.44103312] [0.47705716 0. 0.67103838] [0.2923442 0. 0.27226491] [0.90858876 0. 0.66684493] [0.83920808 0. 0.00202806] [0.86521011 0. 0.22472465]] spacegroup = 12 cell = [[10.4724, 0, 0], [0, 3.0289, 0], [-7.2629688228339, 0, 5.4982226435952]] ========================================= Step Time Energy fmax BFGS: 0 15:51:16 -354.938891 81.639964 BFGS: 1 15:51:16 -370.405760 63.019611 BFGS: 2 15:51:16 -383.416077 49.493183 BFGS: 3 15:51:16 -392.108582 38.389908 BFGS: 4 15:51:16 -397.885879 31.619908 BFGS: 5 15:51:17 -402.287333 25.948137 BFGS: 6 15:51:17 -405.933240 20.668411 BFGS: 7 15:51:17 -409.025432 15.578589 BFGS: 8 15:51:17 -411.593567 10.693281 BFGS: 9 15:51:17 -413.529017 7.197095 BFGS: 10 15:51:17 -415.008169 5.266360 BFGS: 11 15:51:17 -416.321573 3.952252 BFGS: 12 15:51:17 -417.531164 3.609301 BFGS: 13 15:51:17 -418.632324 3.616457 BFGS: 14 15:51:17 -419.667770 3.544508 BFGS: 15 15:51:17 -420.584149 3.410984 BFGS: 16 15:51:18 -421.402396 3.462320 BFGS: 17 15:51:18 -422.163939 3.522808 BFGS: 18 15:51:18 -422.897143 3.572977 BFGS: 19 15:51:18 -423.623966 3.617975 BFGS: 20 15:51:18 -424.355024 3.669355 BFGS: 21 15:51:18 -425.055954 3.788412 BFGS: 22 15:51:18 -425.725874 3.852680 BFGS: 23 15:51:18 -426.378493 3.897422 BFGS: 24 15:51:18 -427.020897 3.930424 BFGS: 25 15:51:19 -427.657614 3.954373 BFGS: 26 15:51:19 -428.292122 3.969731 BFGS: 27 15:51:19 -428.929725 3.972229 BFGS: 28 15:51:19 -429.569221 3.970832 BFGS: 29 15:51:19 -430.205187 3.978423 BFGS: 30 15:51:19 -430.836716 3.987741 BFGS: 31 15:51:19 -431.465330 3.998366 BFGS: 32 15:51:19 -432.091592 4.011125 BFGS: 33 15:51:19 -432.715739 4.027125 BFGS: 34 15:51:19 -433.337976 4.047030 BFGS: 35 15:51:20 -433.958688 4.071178 BFGS: 36 15:51:20 -434.578500 4.099214 BFGS: 37 15:51:20 -435.198106 4.155539 BFGS: 38 15:51:20 -435.818127 4.210731 BFGS: 39 15:51:20 -436.438221 4.265416 BFGS: 40 15:51:20 -437.060383 4.319281 BFGS: 41 15:51:20 -437.687144 4.372220 BFGS: 42 15:51:20 -438.321206 4.424147 BFGS: 43 15:51:20 -438.965736 4.475019 BFGS: 44 15:51:20 -439.624786 4.524871 BFGS: 45 15:51:21 -440.303912 4.573639 BFGS: 46 15:51:21 -441.008770 4.621246 BFGS: 47 15:51:21 -441.734268 4.667368 BFGS: 48 15:51:21 -442.457919 4.710826 BFGS: 49 15:51:21 -443.158043 4.756862 BFGS: 50 15:51:21 -443.832075 4.793649 BFGS: 51 15:51:21 -444.473408 4.811597 BFGS: 52 15:51:21 -445.082869 4.821068 BFGS: 53 15:51:21 -445.668224 4.830400 BFGS: 54 15:51:22 -446.236352 4.842707 BFGS: 55 15:51:22 -446.791864 4.858252 BFGS: 56 15:51:22 -447.337606 4.871280 BFGS: 57 15:51:22 -447.872309 4.876265 BFGS: 58 15:51:22 -448.393706 4.873859 BFGS: 59 15:51:22 -448.901886 4.866482 BFGS: 60 15:51:22 -449.399082 4.856659 BFGS: 61 15:51:22 -449.888399 4.846490 BFGS: 62 15:51:22 -450.372695 4.840205 BFGS: 63 15:51:22 -450.855048 4.841316 BFGS: 64 15:51:22 -451.338388 4.848909 BFGS: 65 15:51:22 -451.824160 4.886920 BFGS: 66 15:51:22 -452.312318 4.945382 BFGS: 67 15:51:22 -452.801290 5.005337 BFGS: 68 15:51:22 -453.292684 5.066656 BFGS: 69 15:51:23 -453.788549 5.129407 BFGS: 70 15:51:23 -454.291099 5.193585 BFGS: 71 15:51:23 -454.803418 5.259687 BFGS: 72 15:51:23 -455.329818 5.374196 BFGS: 73 15:51:23 -455.875401 5.503025 BFGS: 74 15:51:23 -456.446274 5.620212 BFGS: 75 15:51:23 -457.049446 5.722685 BFGS: 76 15:51:23 -457.691499 5.807246 BFGS: 77 15:51:23 -458.377110 5.871137 BFGS: 78 15:51:23 -459.106365 5.912717 BFGS: 79 15:51:23 -459.873759 5.932661 BFGS: 80 15:51:23 -460.669743 6.002276 BFGS: 81 15:51:23 -461.486251 6.086093 BFGS: 82 15:51:23 -462.314545 6.167799 BFGS: 83 15:51:23 -463.143761 6.247715 BFGS: 84 15:51:23 -463.960000 6.325993 BFGS: 85 15:51:24 -464.752095 6.375195 BFGS: 86 15:51:24 -465.540992 6.328857 BFGS: 87 15:51:24 -466.332590 6.190210 BFGS: 88 15:51:24 -467.143787 5.979163 BFGS: 89 15:51:24 -467.979809 5.738024 BFGS: 90 15:51:24 -468.836585 5.484945 BFGS: 91 15:51:24 -469.705126 5.242528 BFGS: 92 15:51:24 -470.573048 5.023192 BFGS: 93 15:51:24 -471.391807 4.839120 BFGS: 94 15:51:24 -472.161336 4.683212 BFGS: 95 15:51:24 -472.897548 4.545296 BFGS: 96 15:51:24 -473.611377 4.418838 BFGS: 97 15:51:24 -474.310108 4.299877 BFGS: 98 15:51:24 -474.999716 4.186903 BFGS: 99 15:51:24 -475.684607 4.079041 BFGS: 100 15:51:24 -476.365393 3.975423 BFGS: 101 15:51:25 -477.037614 3.869759 BFGS: 102 15:51:25 -477.697492 3.754496 BFGS: 103 15:51:25 -478.345276 3.628197 BFGS: 104 15:51:25 -479.004228 3.494199 BFGS: 105 15:51:25 -479.742462 3.368889 BFGS: 106 15:51:25 -480.473801 3.255442 BFGS: 107 15:51:25 -481.185324 3.220668 BFGS: 108 15:51:25 -481.876563 3.337643 BFGS: 109 15:51:25 -482.549024 3.438366 BFGS: 110 15:51:25 -483.201297 3.501244 BFGS: 111 15:51:25 -483.824490 3.527955 BFGS: 112 15:51:25 -484.393090 3.527486 BFGS: 113 15:51:25 -484.910914 3.515640 BFGS: 114 15:51:25 -485.376062 3.451626 BFGS: 115 15:51:25 -485.806205 3.367251 BFGS: 116 15:51:25 -486.206976 3.266572 BFGS: 117 15:51:25 -486.575910 3.147280 BFGS: 118 15:51:25 -486.910935 3.002658 BFGS: 119 15:51:25 -487.213050 2.822424 BFGS: 120 15:51:26 -487.484055 2.593649 BFGS: 121 15:51:26 -487.727110 2.395295 BFGS: 122 15:51:26 -487.949190 2.301212 BFGS: 123 15:51:26 -488.165861 2.080962 BFGS: 124 15:51:26 -488.361062 2.146381 BFGS: 125 15:51:26 -488.561311 2.239182 BFGS: 126 15:51:26 -488.766400 2.253616 BFGS: 127 15:51:26 -488.984548 2.211159 BFGS: 128 15:51:26 -489.214058 2.134783 BFGS: 129 15:51:26 -489.451484 2.136834 BFGS: 130 15:51:26 -489.692357 2.244670 BFGS: 131 15:51:26 -489.936102 2.334867 BFGS: 132 15:51:26 -490.186231 2.439677 BFGS: 133 15:51:26 -490.431320 2.531989 BFGS: 134 15:51:26 -490.642961 2.559297 BFGS: 135 15:51:27 -490.820885 2.507144 BFGS: 136 15:51:27 -490.989395 2.433446 BFGS: 137 15:51:27 -491.159947 2.385820 BFGS: 138 15:51:27 -491.329753 2.340697 BFGS: 139 15:51:27 -491.469415 2.206596 BFGS: 140 15:51:27 -491.555895 1.990795 BFGS: 141 15:51:27 -491.671547 1.730833 BFGS: 142 15:51:27 -491.760576 1.649306 BFGS: 143 15:51:27 -491.838339 1.696098 BFGS: 144 15:51:27 -491.908650 1.800794 BFGS: 145 15:51:27 -491.974135 1.865957 BFGS: 146 15:51:27 -492.034914 1.897060 BFGS: 147 15:51:27 -492.093537 1.902234 BFGS: 148 15:51:27 -492.150911 1.888592 BFGS: 149 15:51:27 -492.207016 1.860031 BFGS: 150 15:51:27 -492.261401 1.823809 BFGS: 151 15:51:28 -492.313772 1.783088 BFGS: 152 15:51:28 -492.364187 1.739080 BFGS: 153 15:51:28 -492.412965 1.696485 BFGS: 154 15:51:28 -492.460610 1.731152 BFGS: 155 15:51:28 -492.507548 1.765177 BFGS: 156 15:51:28 -492.553625 1.801802 BFGS: 157 15:51:28 -492.602540 1.849241 BFGS: 158 15:51:28 -492.653270 1.910974 BFGS: 159 15:51:28 -492.705508 1.978996 BFGS: 160 15:51:28 -492.759084 2.050441 BFGS: 161 15:51:28 -492.813885 2.122551 BFGS: 162 15:51:28 -492.869791 2.193831 BFGS: 163 15:51:28 -492.926661 2.263550 BFGS: 164 15:51:28 -492.984317 2.331646 BFGS: 165 15:51:28 -493.042546 2.398661 BFGS: 166 15:51:28 -493.101072 2.466041 BFGS: 167 15:51:28 -493.162548 2.527079 BFGS: 168 15:51:28 -493.220877 2.532901 BFGS: 169 15:51:28 -493.286072 2.570712 BFGS: 170 15:51:28 -493.352178 2.619920 BFGS: 171 15:51:28 -493.416024 2.651134 BFGS: 172 15:51:29 -493.478233 2.673042 BFGS: 173 15:51:29 -493.539811 2.692605 BFGS: 174 15:51:29 -493.601119 2.711662 BFGS: 175 15:51:29 -493.662370 2.730985 BFGS: 176 15:51:29 -493.723738 2.750924 BFGS: 177 15:51:29 -493.786428 2.771579 BFGS: 178 15:51:29 -493.861684 2.774044 BFGS: 179 15:51:29 -493.950066 2.775992 BFGS: 180 15:51:29 -494.046379 2.779773 BFGS: 181 15:51:29 -494.146391 2.788394 BFGS: 182 15:51:29 -494.246916 2.803348 BFGS: 183 15:51:29 -494.345110 2.821368 BFGS: 184 15:51:29 -494.440942 2.840379 BFGS: 185 15:51:29 -494.534970 2.858638 BFGS: 186 15:51:29 -494.628113 2.873256 BFGS: 187 15:51:29 -494.721285 2.882511 BFGS: 188 15:51:29 -494.815335 2.884632 BFGS: 189 15:51:29 -494.911041 2.877716 BFGS: 190 15:51:30 -495.009087 2.859860 BFGS: 191 15:51:30 -495.110062 2.834819 BFGS: 192 15:51:30 -495.214459 2.802802 BFGS: 193 15:51:30 -495.322697 2.755082 BFGS: 194 15:51:30 -495.435088 2.688447 BFGS: 195 15:51:30 -495.548576 2.601398 BFGS: 196 15:51:30 -495.655426 2.499612 BFGS: 197 15:51:30 -495.756870 2.391618 BFGS: 198 15:51:30 -495.853029 2.282289 BFGS: 199 15:51:30 -495.946621 2.162113 BFGS: 200 15:51:30 -496.038439 2.035254 BFGS: 201 15:51:30 -496.129334 1.899023 BFGS: 202 15:51:30 -496.219665 1.774428 BFGS: 203 15:51:30 -496.309859 1.749515 BFGS: 204 15:51:31 -496.401550 1.714855 BFGS: 205 15:51:31 -496.496094 1.669520 BFGS: 206 15:51:31 -496.583898 1.618779 BFGS: 207 15:51:31 -496.663231 1.565908 BFGS: 208 15:51:31 -496.736635 1.510960 BFGS: 209 15:51:31 -496.805649 1.453890 BFGS: 210 15:51:31 -496.871104 1.394620 BFGS: 211 15:51:31 -496.931748 1.333625 BFGS: 212 15:51:31 -496.987297 1.271933 BFGS: 213 15:51:31 -497.038539 1.209920 BFGS: 214 15:51:31 -497.085824 1.147663 BFGS: 215 15:51:31 -497.129288 1.085129 BFGS: 216 15:51:31 -497.169007 1.022538 BFGS: 217 15:51:31 -497.205005 0.960166 BFGS: 218 15:51:31 -497.237302 0.898675 BFGS: 219 15:51:31 -497.266049 0.839727 BFGS: 220 15:51:32 -497.290386 0.783266 BFGS: 221 15:51:32 -497.308119 0.712188 BFGS: 222 15:51:32 -497.320900 0.622904 BFGS: 223 15:51:32 -497.327688 0.593226 BFGS: 224 15:51:32 -497.338789 0.576888 BFGS: 225 15:51:32 -497.346328 0.603724 BFGS: 226 15:51:32 -497.354015 0.654811 BFGS: 227 15:51:32 -497.359491 0.690539 BFGS: 228 15:51:32 -497.368178 0.724516 BFGS: 229 15:51:32 -497.377145 0.733478 BFGS: 230 15:51:32 -497.385267 0.712081 BFGS: 231 15:51:32 -497.390394 0.683896 BFGS: 232 15:51:32 -497.394366 0.656715 BFGS: 233 15:51:32 -497.398125 0.638406 BFGS: 234 15:51:33 -497.404317 0.674496 BFGS: 235 15:51:33 -497.412734 0.699595 BFGS: 236 15:51:33 -497.420822 0.716330 BFGS: 237 15:51:33 -497.428852 0.733165 BFGS: 238 15:51:33 -497.436877 0.752403 BFGS: 239 15:51:33 -497.444927 0.773900 BFGS: 240 15:51:34 -497.453026 0.797342 BFGS: 241 15:51:34 -497.461185 0.822843 BFGS: 242 15:51:34 -497.468644 0.895391 BFGS: 243 15:51:34 -497.476672 0.933217 BFGS: 244 15:51:34 -497.486862 0.886800 BFGS: 245 15:51:34 -497.498037 0.788723 BFGS: 246 15:51:34 -497.509786 0.655087 BFGS: 247 15:51:34 -497.522142 0.499758 BFGS: 248 15:51:34 -497.535551 0.492417 BFGS: 249 15:51:34 -497.548563 0.487138 BFGS: 250 15:51:34 -497.561584 0.447276 BFGS: 251 15:51:35 -497.574133 0.365914 BFGS: 252 15:51:35 -497.584511 0.218927 BFGS: 253 15:51:35 -497.588096 0.163558 BFGS: 254 15:51:35 -497.590150 0.125067 BFGS: 255 15:51:35 -497.591161 0.099296 BFGS: 256 15:51:35 -497.591951 0.079237 BFGS: 257 15:51:35 -497.592437 0.079177 BFGS: 258 15:51:35 -497.592701 0.070449 BFGS: 259 15:51:35 -497.592860 0.066254 BFGS: 260 15:51:35 -497.592967 0.066170 BFGS: 261 15:51:35 -497.593032 0.064858 BFGS: 262 15:51:36 -497.593070 0.063574 BFGS: 263 15:51:36 -497.593103 0.063503 BFGS: 264 15:51:36 -497.593146 0.065997 BFGS: 265 15:51:36 -497.593194 0.071887 BFGS: 266 15:51:36 -497.593238 0.079082 BFGS: 267 15:51:36 -497.593274 0.084620 BFGS: 268 15:51:36 -497.593316 0.088784 BFGS: 269 15:51:36 -497.593382 0.091450 BFGS: 270 15:51:36 -497.593505 0.091250 BFGS: 271 15:51:36 -497.593721 0.084861 BFGS: 272 15:51:36 -497.594055 0.068645 BFGS: 273 15:51:36 -497.594472 0.061366 BFGS: 274 15:51:36 -497.594844 0.063061 BFGS: 275 15:51:36 -497.595052 0.045423 BFGS: 276 15:51:36 -497.595126 0.025812 BFGS: 277 15:51:37 -497.595147 0.014609 BFGS: 278 15:51:37 -497.595156 0.011530 BFGS: 279 15:51:37 -497.595162 0.011122 BFGS: 280 15:51:37 -497.595165 0.009917 BFGS: 281 15:51:37 -497.595167 0.009266 BFGS: 282 15:51:37 -497.595168 0.009747 BFGS: 283 15:51:37 -497.595169 0.010118 BFGS: 284 15:51:37 -497.595169 0.010338 BFGS: 285 15:51:37 -497.595169 0.010734 BFGS: 286 15:51:37 -497.595169 0.011093 BFGS: 287 15:51:37 -497.595169 0.011279 BFGS: 288 15:51:37 -497.595169 0.011513 BFGS: 289 15:51:37 -497.595169 0.011539 BFGS: 290 15:51:37 -497.595169 0.011794 BFGS: 291 15:51:37 -497.595169 0.012065 BFGS: 292 15:51:37 -497.595170 0.012578 BFGS: 293 15:51:38 -497.595170 0.013343 BFGS: 294 15:51:38 -497.595171 0.014571 BFGS: 295 15:51:38 -497.595174 0.016387 BFGS: 296 15:51:38 -497.595181 0.018782 BFGS: 297 15:51:38 -497.595196 0.020854 BFGS: 298 15:51:38 -497.595223 0.019778 BFGS: 299 15:51:38 -497.595252 0.012610 BFGS: 300 15:51:38 -497.595266 0.003827 BFGS: 301 15:51:38 -497.595268 0.000397 BFGS: 302 15:51:38 -497.595268 0.000063 BFGS: 303 15:51:38 -497.595268 0.000007 BFGS: 304 15:51:38 -497.595268 0.000001 BFGS: 305 15:51:38 -497.595268 0.000000 BFGS: 306 15:51:38 -497.595268 0.000000 BFGS: 307 15:51:39 -497.595268 0.000000 Minimization converged after 307 steps. Maximum force component: 5.33449485982204e-09 eV/Angstrom Maximum stress component: 2.2882718350741638e-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', 'W', 'W', 'W', 'W'] basis = [[4.52208907e-01 0.00000000e+00 6.10599428e-02] [5.47791093e-01 0.00000000e+00 9.38940057e-01] [9.52208907e-01 5.00000000e-01 6.10599428e-02] [4.77910929e-02 5.00000000e-01 9.38940057e-01] [7.33981695e-01 1.72486477e-32 2.72503986e-01] [2.66018305e-01 0.00000000e+00 7.27496014e-01] [2.33981695e-01 5.00000000e-01 2.72503986e-01] [7.66018305e-01 5.00000000e-01 7.27496014e-01] [3.15269386e-01 0.00000000e+00 5.75974049e-01] [6.84730614e-01 0.00000000e+00 4.24025951e-01] [8.15269386e-01 5.00000000e-01 5.75974049e-01] [1.84730614e-01 5.00000000e-01 4.24025951e-01] [3.75979476e-01 0.00000000e+00 4.28991552e-01] [6.24020524e-01 0.00000000e+00 5.71008448e-01] [8.75979476e-01 5.00000000e-01 4.28991552e-01] [1.24020524e-01 5.00000000e-01 5.71008448e-01] [9.08059130e-01 0.00000000e+00 8.20414247e-01] [9.19408704e-02 0.00000000e+00 1.79585753e-01] [4.08059130e-01 5.00000000e-01 8.20414247e-01] [5.91940870e-01 5.00000000e-01 1.79585753e-01] [7.98080792e-01 0.00000000e+00 8.97958267e-01] [2.01919208e-01 0.00000000e+00 1.02041733e-01] [2.98080792e-01 5.00000000e-01 8.97958267e-01] [7.01919208e-01 5.00000000e-01 1.02041733e-01] [9.44817325e-01 0.00000000e+00 2.69359292e-01] [5.51826749e-02 0.00000000e+00 7.30640708e-01] [4.44817325e-01 5.00000000e-01 2.69359292e-01] [5.55182675e-01 5.00000000e-01 7.30640708e-01]] cellpar = Cell([[8.542653333145115, -4.979751817545748e-17, -0.5074974806664937], [1.0970066289452907e-17, 2.590439290542513, -1.235420721469414e-17], [-5.544846760737412, 1.0589666510430897e-17, 4.576950493447712]]) forces = [[ 1.40673887e-09 1.19842933e-26 -4.02852372e-09] [-1.40673887e-09 -1.19842933e-26 4.02852372e-09] [ 1.40673887e-09 1.19842933e-26 -4.02852372e-09] [-1.40673887e-09 -1.19842933e-26 4.02852372e-09] [-5.33449486e-09 4.86531962e-26 -3.11448831e-09] [ 5.33449486e-09 -4.86531962e-26 3.11448831e-09] [-5.33449486e-09 4.86531962e-26 -3.11448831e-09] [ 5.33449486e-09 -4.86531962e-26 3.11448831e-09] [-3.02391283e-10 1.02333673e-26 -1.63757230e-09] [ 3.02391283e-10 -1.02333673e-26 1.63757230e-09] [-3.02391283e-10 1.02333673e-26 -1.63757230e-09] [ 3.02391283e-10 -1.02333673e-26 1.63757230e-09] [-3.99452974e-09 3.53439537e-26 -2.11949993e-09] [ 3.99452974e-09 -3.53439537e-26 2.11949993e-09] [-3.99452974e-09 3.53439537e-26 -2.11949993e-09] [ 3.99452974e-09 -3.53439537e-26 2.11949993e-09] [ 3.09515634e-09 -1.10605566e-26 -1.54846087e-09] [-3.09515634e-09 1.10605566e-26 1.54846087e-09] [ 3.09515634e-09 -1.10605566e-26 -1.54846087e-09] [-3.09515634e-09 1.10605566e-26 1.54846087e-09] [-1.41552716e-09 1.35724358e-26 -9.55851312e-10] [ 1.41552716e-09 -1.35724358e-26 9.55851312e-10] [-1.41552716e-09 1.35724358e-26 -9.55851312e-10] [ 1.41552716e-09 -1.35724358e-26 9.55851312e-10] [ 2.73219641e-09 -2.42116801e-26 1.45692945e-09] [-2.73219641e-09 2.42116801e-26 -1.45692945e-09] [ 2.73219641e-09 -2.42116801e-26 1.45692945e-09] [-2.73219641e-09 2.42116801e-26 -1.45692945e-09]] stress = [-2.23567646e-11 -1.43303566e-10 1.30161523e-10 3.28564113e-26 -2.28827184e-10 -1.31336994e-28] energy per atom = -17.771259585175336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0