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 12:29:56 -354.938891 81.639964 BFGS: 1 12:29:56 -370.405760 63.019611 BFGS: 2 12:29:57 -383.416077 49.493183 BFGS: 3 12:29:57 -392.108582 38.389908 BFGS: 4 12:29:57 -397.885879 31.619908 BFGS: 5 12:29:58 -402.287333 25.948137 BFGS: 6 12:29:58 -405.933240 20.668411 BFGS: 7 12:29:58 -409.025432 15.578589 BFGS: 8 12:29:59 -411.593567 10.693281 BFGS: 9 12:29:59 -413.529017 7.197095 BFGS: 10 12:29:59 -415.008169 5.266360 BFGS: 11 12:29:59 -416.321573 3.952252 BFGS: 12 12:30:00 -417.531164 3.609301 BFGS: 13 12:30:00 -418.632324 3.616457 BFGS: 14 12:30:00 -419.667770 3.544508 BFGS: 15 12:30:00 -420.584149 3.410984 BFGS: 16 12:30:01 -421.402396 3.462320 BFGS: 17 12:30:01 -422.163939 3.522808 BFGS: 18 12:30:01 -422.897143 3.572977 BFGS: 19 12:30:02 -423.623966 3.617975 BFGS: 20 12:30:02 -424.355024 3.669355 BFGS: 21 12:30:02 -425.055954 3.788412 BFGS: 22 12:30:02 -425.725874 3.852680 BFGS: 23 12:30:03 -426.378493 3.897422 BFGS: 24 12:30:03 -427.020897 3.930424 BFGS: 25 12:30:03 -427.657614 3.954373 BFGS: 26 12:30:03 -428.292122 3.969731 BFGS: 27 12:30:04 -428.929725 3.972229 BFGS: 28 12:30:04 -429.569221 3.970832 BFGS: 29 12:30:04 -430.205187 3.978423 BFGS: 30 12:30:05 -430.836716 3.987741 BFGS: 31 12:30:05 -431.465330 3.998366 BFGS: 32 12:30:05 -432.091592 4.011125 BFGS: 33 12:30:06 -432.715739 4.027125 BFGS: 34 12:30:06 -433.337976 4.047030 BFGS: 35 12:30:06 -433.958688 4.071178 BFGS: 36 12:30:07 -434.578500 4.099214 BFGS: 37 12:30:07 -435.198106 4.155539 BFGS: 38 12:30:07 -435.818127 4.210731 BFGS: 39 12:30:08 -436.438221 4.265416 BFGS: 40 12:30:08 -437.060383 4.319281 BFGS: 41 12:30:08 -437.687144 4.372220 BFGS: 42 12:30:08 -438.321206 4.424147 BFGS: 43 12:30:09 -438.965736 4.475019 BFGS: 44 12:30:09 -439.624786 4.524871 BFGS: 45 12:30:09 -440.303912 4.573639 BFGS: 46 12:30:10 -441.008770 4.621246 BFGS: 47 12:30:10 -441.734268 4.667368 BFGS: 48 12:30:10 -442.457919 4.710826 BFGS: 49 12:30:11 -443.158043 4.756862 BFGS: 50 12:30:11 -443.832075 4.793649 BFGS: 51 12:30:11 -444.473408 4.811597 BFGS: 52 12:30:11 -445.082869 4.821068 BFGS: 53 12:30:12 -445.668224 4.830400 BFGS: 54 12:30:12 -446.236352 4.842707 BFGS: 55 12:30:12 -446.791864 4.858252 BFGS: 56 12:30:13 -447.337606 4.871280 BFGS: 57 12:30:13 -447.872309 4.876265 BFGS: 58 12:30:13 -448.393706 4.873859 BFGS: 59 12:30:14 -448.901886 4.866482 BFGS: 60 12:30:14 -449.399082 4.856659 BFGS: 61 12:30:14 -449.888399 4.846490 BFGS: 62 12:30:15 -450.372695 4.840205 BFGS: 63 12:30:15 -450.855048 4.841316 BFGS: 64 12:30:15 -451.338388 4.848909 BFGS: 65 12:30:16 -451.824160 4.886920 BFGS: 66 12:30:16 -452.312318 4.945382 BFGS: 67 12:30:16 -452.801290 5.005337 BFGS: 68 12:30:17 -453.292684 5.066656 BFGS: 69 12:30:17 -453.788549 5.129407 BFGS: 70 12:30:17 -454.291099 5.193585 BFGS: 71 12:30:18 -454.803418 5.259687 BFGS: 72 12:30:18 -455.329818 5.374196 BFGS: 73 12:30:18 -455.875401 5.503025 BFGS: 74 12:30:18 -456.446274 5.620212 BFGS: 75 12:30:19 -457.049446 5.722685 BFGS: 76 12:30:19 -457.691499 5.807246 BFGS: 77 12:30:19 -458.377110 5.871137 BFGS: 78 12:30:20 -459.106365 5.912717 BFGS: 79 12:30:20 -459.873759 5.932661 BFGS: 80 12:30:20 -460.669743 6.002276 BFGS: 81 12:30:21 -461.486251 6.086093 BFGS: 82 12:30:21 -462.314545 6.167799 BFGS: 83 12:30:21 -463.143761 6.247715 BFGS: 84 12:30:22 -463.960000 6.325993 BFGS: 85 12:30:22 -464.752095 6.375195 BFGS: 86 12:30:22 -465.540992 6.328857 BFGS: 87 12:30:23 -466.332590 6.190210 BFGS: 88 12:30:23 -467.143787 5.979163 BFGS: 89 12:30:23 -467.979809 5.738024 BFGS: 90 12:30:24 -468.836585 5.484945 BFGS: 91 12:30:24 -469.705126 5.242528 BFGS: 92 12:30:24 -470.573048 5.023192 BFGS: 93 12:30:25 -471.391807 4.839120 BFGS: 94 12:30:25 -472.161336 4.683212 BFGS: 95 12:30:25 -472.897548 4.545296 BFGS: 96 12:30:26 -473.611377 4.418838 BFGS: 97 12:30:26 -474.310108 4.299877 BFGS: 98 12:30:26 -474.999716 4.186903 BFGS: 99 12:30:27 -475.684607 4.079041 BFGS: 100 12:30:27 -476.365393 3.975423 BFGS: 101 12:30:27 -477.037614 3.869759 BFGS: 102 12:30:28 -477.697492 3.754496 BFGS: 103 12:30:28 -478.345276 3.628197 BFGS: 104 12:30:28 -479.004228 3.494199 BFGS: 105 12:30:29 -479.742462 3.368889 BFGS: 106 12:30:29 -480.473801 3.255442 BFGS: 107 12:30:29 -481.185324 3.220668 BFGS: 108 12:30:30 -481.876563 3.337643 BFGS: 109 12:30:30 -482.549024 3.438366 BFGS: 110 12:30:31 -483.201297 3.501244 BFGS: 111 12:30:31 -483.824490 3.527955 BFGS: 112 12:30:31 -484.393090 3.527486 BFGS: 113 12:30:32 -484.910914 3.515640 BFGS: 114 12:30:32 -485.376062 3.451626 BFGS: 115 12:30:32 -485.806205 3.367251 BFGS: 116 12:30:32 -486.206976 3.266572 BFGS: 117 12:30:33 -486.575910 3.147280 BFGS: 118 12:30:33 -486.910935 3.002658 BFGS: 119 12:30:34 -487.213049 2.822424 BFGS: 120 12:30:34 -487.484055 2.593649 BFGS: 121 12:30:34 -487.727110 2.395295 BFGS: 122 12:30:35 -487.949190 2.301212 BFGS: 123 12:30:35 -488.165861 2.080962 BFGS: 124 12:30:35 -488.361062 2.146381 BFGS: 125 12:30:36 -488.561311 2.239182 BFGS: 126 12:30:36 -488.766400 2.253616 BFGS: 127 12:30:36 -488.984548 2.211159 BFGS: 128 12:30:37 -489.214058 2.134783 BFGS: 129 12:30:37 -489.451484 2.136834 BFGS: 130 12:30:37 -489.692357 2.244670 BFGS: 131 12:30:38 -489.936102 2.334867 BFGS: 132 12:30:38 -490.186231 2.439677 BFGS: 133 12:30:39 -490.431319 2.531989 BFGS: 134 12:30:39 -490.642960 2.559297 BFGS: 135 12:30:39 -490.820885 2.507145 BFGS: 136 12:30:40 -490.989394 2.433446 BFGS: 137 12:30:40 -491.159947 2.385820 BFGS: 138 12:30:40 -491.329753 2.340697 BFGS: 139 12:30:41 -491.469414 2.206596 BFGS: 140 12:30:41 -491.555895 1.990795 BFGS: 141 12:30:41 -491.671547 1.730833 BFGS: 142 12:30:42 -491.760576 1.649306 BFGS: 143 12:30:42 -491.838339 1.696098 BFGS: 144 12:30:42 -491.908650 1.800794 BFGS: 145 12:30:43 -491.974134 1.865956 BFGS: 146 12:30:43 -492.034914 1.897059 BFGS: 147 12:30:43 -492.093537 1.902233 BFGS: 148 12:30:44 -492.150911 1.888592 BFGS: 149 12:30:44 -492.207015 1.860031 BFGS: 150 12:30:45 -492.261400 1.823808 BFGS: 151 12:30:45 -492.313771 1.783088 BFGS: 152 12:30:45 -492.364187 1.739079 BFGS: 153 12:30:45 -492.412965 1.696485 BFGS: 154 12:30:46 -492.460610 1.731152 BFGS: 155 12:30:46 -492.507548 1.765177 BFGS: 156 12:30:47 -492.553624 1.801802 BFGS: 157 12:30:47 -492.602540 1.849241 BFGS: 158 12:30:47 -492.653270 1.910974 BFGS: 159 12:30:47 -492.705508 1.978996 BFGS: 160 12:30:48 -492.759084 2.050441 BFGS: 161 12:30:48 -492.813885 2.122551 BFGS: 162 12:30:48 -492.869791 2.193831 BFGS: 163 12:30:49 -492.926661 2.263550 BFGS: 164 12:30:49 -492.984316 2.331646 BFGS: 165 12:30:49 -493.042546 2.398661 BFGS: 166 12:30:49 -493.101072 2.466041 BFGS: 167 12:30:50 -493.162548 2.527079 BFGS: 168 12:30:50 -493.220877 2.532900 BFGS: 169 12:30:50 -493.286072 2.570711 BFGS: 170 12:30:51 -493.352178 2.619919 BFGS: 171 12:30:51 -493.416023 2.651133 BFGS: 172 12:30:51 -493.478232 2.673041 BFGS: 173 12:30:51 -493.539810 2.692603 BFGS: 174 12:30:52 -493.601117 2.711660 BFGS: 175 12:30:52 -493.662367 2.730982 BFGS: 176 12:30:52 -493.723735 2.750921 BFGS: 177 12:30:53 -493.786424 2.771575 BFGS: 178 12:30:53 -493.861678 2.774042 BFGS: 179 12:30:53 -493.950058 2.775988 BFGS: 180 12:30:54 -494.046368 2.779768 BFGS: 181 12:30:54 -494.146377 2.788387 BFGS: 182 12:30:54 -494.246898 2.803341 BFGS: 183 12:30:55 -494.345086 2.821360 BFGS: 184 12:30:55 -494.440913 2.840371 BFGS: 185 12:30:55 -494.534935 2.858630 BFGS: 186 12:30:56 -494.628073 2.873248 BFGS: 187 12:30:56 -494.721239 2.882502 BFGS: 188 12:30:57 -494.815284 2.884621 BFGS: 189 12:30:57 -494.910985 2.877704 BFGS: 190 12:30:57 -495.009025 2.859846 BFGS: 191 12:30:58 -495.109995 2.834844 BFGS: 192 12:30:58 -495.214388 2.802831 BFGS: 193 12:30:58 -495.322621 2.755117 BFGS: 194 12:30:59 -495.435007 2.688491 BFGS: 195 12:30:59 -495.548495 2.601448 BFGS: 196 12:31:00 -495.655347 2.499667 BFGS: 197 12:31:00 -495.756791 2.391678 BFGS: 198 12:31:00 -495.852952 2.282354 BFGS: 199 12:31:01 -495.946545 2.162181 BFGS: 200 12:31:01 -496.038364 2.035324 BFGS: 201 12:31:01 -496.129261 1.899093 BFGS: 202 12:31:02 -496.219596 1.774547 BFGS: 203 12:31:02 -496.309793 1.749644 BFGS: 204 12:31:02 -496.401485 1.714993 BFGS: 205 12:31:03 -496.496031 1.669667 BFGS: 206 12:31:03 -496.583844 1.618928 BFGS: 207 12:31:03 -496.663182 1.566058 BFGS: 208 12:31:04 -496.736591 1.511111 BFGS: 209 12:31:04 -496.805608 1.454042 BFGS: 210 12:31:04 -496.871067 1.394772 BFGS: 211 12:31:05 -496.931714 1.333778 BFGS: 212 12:31:05 -496.987266 1.272085 BFGS: 213 12:31:05 -497.038511 1.210071 BFGS: 214 12:31:05 -497.085799 1.147812 BFGS: 215 12:31:06 -497.129266 1.085275 BFGS: 216 12:31:06 -497.168988 1.022680 BFGS: 217 12:31:06 -497.204989 0.960304 BFGS: 218 12:31:07 -497.237290 0.898806 BFGS: 219 12:31:07 -497.266040 0.839851 BFGS: 220 12:31:07 -497.290381 0.783382 BFGS: 221 12:31:08 -497.308118 0.712312 BFGS: 222 12:31:08 -497.320904 0.622974 BFGS: 223 12:31:08 -497.327690 0.593294 BFGS: 224 12:31:09 -497.338790 0.576916 BFGS: 225 12:31:09 -497.346326 0.603735 BFGS: 226 12:31:09 -497.354012 0.654810 BFGS: 227 12:31:10 -497.359486 0.690529 BFGS: 228 12:31:10 -497.368174 0.724514 BFGS: 229 12:31:10 -497.377142 0.733485 BFGS: 230 12:31:11 -497.385267 0.712099 BFGS: 231 12:31:11 -497.390396 0.683916 BFGS: 232 12:31:11 -497.394368 0.656738 BFGS: 233 12:31:11 -497.398126 0.638431 BFGS: 234 12:31:12 -497.404316 0.674443 BFGS: 235 12:31:12 -497.412733 0.699546 BFGS: 236 12:31:12 -497.420821 0.716285 BFGS: 237 12:31:13 -497.428851 0.733126 BFGS: 238 12:31:13 -497.436875 0.752373 BFGS: 239 12:31:13 -497.444925 0.773880 BFGS: 240 12:31:14 -497.453024 0.797334 BFGS: 241 12:31:14 -497.461182 0.822847 BFGS: 242 12:31:15 -497.468639 0.895442 BFGS: 243 12:31:15 -497.476666 0.933249 BFGS: 244 12:31:15 -497.486855 0.886794 BFGS: 245 12:31:15 -497.498025 0.788645 BFGS: 246 12:31:16 -497.509766 0.654928 BFGS: 247 12:31:16 -497.522114 0.499556 BFGS: 248 12:31:16 -497.535516 0.492800 BFGS: 249 12:31:17 -497.548525 0.487506 BFGS: 250 12:31:17 -497.561551 0.447591 BFGS: 251 12:31:17 -497.574109 0.366151 BFGS: 252 12:31:18 -497.584498 0.219078 BFGS: 253 12:31:18 -497.588089 0.163356 BFGS: 254 12:31:18 -497.590144 0.124958 BFGS: 255 12:31:19 -497.591157 0.099220 BFGS: 256 12:31:19 -497.591948 0.079205 BFGS: 257 12:31:20 -497.592435 0.079304 BFGS: 258 12:31:20 -497.592699 0.070571 BFGS: 259 12:31:20 -497.592859 0.066156 BFGS: 260 12:31:20 -497.592966 0.066067 BFGS: 261 12:31:21 -497.593032 0.064757 BFGS: 262 12:31:21 -497.593070 0.063479 BFGS: 263 12:31:21 -497.593103 0.063415 BFGS: 264 12:31:22 -497.593146 0.065921 BFGS: 265 12:31:22 -497.593194 0.071822 BFGS: 266 12:31:22 -497.593237 0.079014 BFGS: 267 12:31:23 -497.593273 0.084545 BFGS: 268 12:31:23 -497.593315 0.088709 BFGS: 269 12:31:23 -497.593380 0.091385 BFGS: 270 12:31:23 -497.593502 0.091233 BFGS: 271 12:31:24 -497.593715 0.084959 BFGS: 272 12:31:24 -497.594047 0.068932 BFGS: 273 12:31:25 -497.594464 0.061728 BFGS: 274 12:31:25 -497.594839 0.063627 BFGS: 275 12:31:25 -497.595050 0.045933 BFGS: 276 12:31:25 -497.595126 0.026057 BFGS: 277 12:31:26 -497.595148 0.014683 BFGS: 278 12:31:26 -497.595157 0.011521 BFGS: 279 12:31:26 -497.595163 0.011104 BFGS: 280 12:31:27 -497.595166 0.009877 BFGS: 281 12:31:27 -497.595168 0.009211 BFGS: 282 12:31:27 -497.595169 0.009700 BFGS: 283 12:31:28 -497.595170 0.010070 BFGS: 284 12:31:28 -497.595170 0.010289 BFGS: 285 12:31:28 -497.595170 0.010671 BFGS: 286 12:31:29 -497.595170 0.011031 BFGS: 287 12:31:29 -497.595170 0.011217 BFGS: 288 12:31:29 -497.595170 0.011452 BFGS: 289 12:31:30 -497.595170 0.011480 BFGS: 290 12:31:30 -497.595170 0.011741 BFGS: 291 12:31:30 -497.595170 0.012020 BFGS: 292 12:31:31 -497.595170 0.012548 BFGS: 293 12:31:31 -497.595171 0.013337 BFGS: 294 12:31:31 -497.595172 0.014600 BFGS: 295 12:31:32 -497.595175 0.016463 BFGS: 296 12:31:32 -497.595182 0.018894 BFGS: 297 12:31:32 -497.595198 0.020917 BFGS: 298 12:31:33 -497.595225 0.019595 BFGS: 299 12:31:33 -497.595253 0.012152 BFGS: 300 12:31:33 -497.595266 0.003516 BFGS: 301 12:31:34 -497.595268 0.000331 BFGS: 302 12:31:34 -497.595268 0.000059 BFGS: 303 12:31:34 -497.595268 0.000006 BFGS: 304 12:31:35 -497.595268 0.000001 BFGS: 305 12:31:35 -497.595268 0.000000 BFGS: 306 12:31:35 -497.595268 0.000000 BFGS: 307 12:31:36 -497.595268 0.000000 Minimization converged after 307 steps. Maximum force component: 4.606059138951076e-09 eV/Angstrom Maximum stress component: 2.0163188014243185e-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 0.00000000e+00 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 1.42747429e-32 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([[8.54265084679201, -2.8194720930181203e-17, -0.5075393313084472], [1.848492194042786e-17, 2.590439290546588, -3.487199525021168e-18], [-5.544824338068482, 1.2347103089535118e-17, 4.576977657715794]]) forces = [[ 1.22457737e-09 7.87173521e-28 -3.51797477e-09] [-1.22457737e-09 -7.87173521e-28 3.51797477e-09] [ 1.22457737e-09 7.87173521e-28 -3.51797477e-09] [-1.22457737e-09 -7.87173521e-28 3.51797477e-09] [-4.60605914e-09 1.95341244e-26 -2.81706891e-09] [ 4.60605914e-09 -1.95341244e-26 2.81706891e-09] [-4.60605914e-09 1.95341244e-26 -2.81706891e-09] [ 4.60605914e-09 -1.95341882e-26 2.81706891e-09] [-1.51385720e-10 2.57998202e-27 -1.47525700e-09] [ 1.51385720e-10 -2.57998202e-27 1.47525700e-09] [-1.51385720e-10 2.57998202e-27 -1.47525700e-09] [ 1.51385720e-10 -2.57998202e-27 1.47525700e-09] [-3.35780752e-09 1.41859438e-26 -2.01478479e-09] [ 3.35780752e-09 -1.41858799e-26 2.01478479e-09] [-3.35780752e-09 1.41860076e-26 -2.01478479e-09] [ 3.35780752e-09 -1.41858799e-26 2.01478479e-09] [ 2.70166616e-09 -7.11838105e-27 -1.44359122e-09] [-2.70166616e-09 7.11838105e-27 1.44359122e-09] [ 2.70166616e-09 -7.11838105e-27 -1.44359122e-09] [-2.70166616e-09 7.11838105e-27 1.44359122e-09] [-1.21197438e-09 5.43878257e-27 -9.54459854e-10] [ 1.21197438e-09 -5.43878257e-27 9.54459854e-10] [-1.21197438e-09 5.43878257e-27 -9.54459854e-10] [ 1.21197438e-09 -5.43878257e-27 9.54459854e-10] [ 2.39411994e-09 -9.95895338e-27 1.32553355e-09] [-2.39411994e-09 9.95895338e-27 -1.32553355e-09] [ 2.39411994e-09 -9.95895338e-27 1.32553355e-09] [-2.39411994e-09 9.95895338e-27 -1.32553355e-09]] stress = [-1.46428559e-11 -1.29798053e-10 9.99395626e-11 3.20395932e-26 -2.01631880e-10 -6.18105323e-26] energy per atom = -17.77125958517497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0