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 17:00:05 -354.938891 81.6400 BFGS: 1 17:00:05 -370.405760 63.0196 BFGS: 2 17:00:05 -383.416077 49.4932 BFGS: 3 17:00:06 -392.108582 38.3899 BFGS: 4 17:00:06 -397.885879 31.6199 BFGS: 5 17:00:06 -402.287333 25.9481 BFGS: 6 17:00:06 -405.933240 20.6684 BFGS: 7 17:00:06 -409.025432 15.5786 BFGS: 8 17:00:06 -411.593567 10.6933 BFGS: 9 17:00:06 -413.529017 7.1971 BFGS: 10 17:00:06 -415.008169 5.2664 BFGS: 11 17:00:06 -416.321573 3.9523 BFGS: 12 17:00:06 -417.531164 3.6093 BFGS: 13 17:00:06 -418.632324 3.6165 BFGS: 14 17:00:06 -419.667770 3.5445 BFGS: 15 17:00:06 -420.584149 3.4110 BFGS: 16 17:00:06 -421.402396 3.4623 BFGS: 17 17:00:06 -422.163939 3.5228 BFGS: 18 17:00:06 -422.897143 3.5730 BFGS: 19 17:00:06 -423.623966 3.6180 BFGS: 20 17:00:06 -424.355024 3.6694 BFGS: 21 17:00:06 -425.055954 3.7884 BFGS: 22 17:00:06 -425.725874 3.8527 BFGS: 23 17:00:06 -426.378493 3.8974 BFGS: 24 17:00:06 -427.020897 3.9304 BFGS: 25 17:00:06 -427.657614 3.9544 BFGS: 26 17:00:06 -428.292122 3.9697 BFGS: 27 17:00:06 -428.929725 3.9722 BFGS: 28 17:00:06 -429.569221 3.9708 BFGS: 29 17:00:06 -430.205187 3.9784 BFGS: 30 17:00:06 -430.836716 3.9877 BFGS: 31 17:00:06 -431.465330 3.9984 BFGS: 32 17:00:06 -432.091592 4.0111 BFGS: 33 17:00:06 -432.715739 4.0271 BFGS: 34 17:00:06 -433.337976 4.0470 BFGS: 35 17:00:06 -433.958688 4.0712 BFGS: 36 17:00:06 -434.578500 4.0992 BFGS: 37 17:00:06 -435.198106 4.1555 BFGS: 38 17:00:06 -435.818127 4.2107 BFGS: 39 17:00:06 -436.438221 4.2654 BFGS: 40 17:00:06 -437.060383 4.3193 BFGS: 41 17:00:06 -437.687144 4.3722 BFGS: 42 17:00:06 -438.321206 4.4241 BFGS: 43 17:00:06 -438.965736 4.4750 BFGS: 44 17:00:06 -439.624786 4.5249 BFGS: 45 17:00:06 -440.303912 4.5736 BFGS: 46 17:00:06 -441.008770 4.6212 BFGS: 47 17:00:06 -441.734268 4.6674 BFGS: 48 17:00:06 -442.457919 4.7108 BFGS: 49 17:00:06 -443.158043 4.7569 BFGS: 50 17:00:06 -443.832075 4.7936 BFGS: 51 17:00:06 -444.473408 4.8116 BFGS: 52 17:00:06 -445.082869 4.8211 BFGS: 53 17:00:06 -445.668224 4.8304 BFGS: 54 17:00:06 -446.236352 4.8427 BFGS: 55 17:00:06 -446.791864 4.8583 BFGS: 56 17:00:06 -447.337606 4.8713 BFGS: 57 17:00:06 -447.872309 4.8763 BFGS: 58 17:00:06 -448.393706 4.8739 BFGS: 59 17:00:06 -448.901886 4.8665 BFGS: 60 17:00:06 -449.399082 4.8567 BFGS: 61 17:00:07 -449.888399 4.8465 BFGS: 62 17:00:07 -450.372695 4.8402 BFGS: 63 17:00:07 -450.855048 4.8413 BFGS: 64 17:00:07 -451.338388 4.8489 BFGS: 65 17:00:07 -451.824160 4.8869 BFGS: 66 17:00:07 -452.312318 4.9454 BFGS: 67 17:00:07 -452.801290 5.0053 BFGS: 68 17:00:07 -453.292684 5.0667 BFGS: 69 17:00:07 -453.788549 5.1294 BFGS: 70 17:00:07 -454.291099 5.1936 BFGS: 71 17:00:07 -454.803418 5.2597 BFGS: 72 17:00:07 -455.329818 5.3742 BFGS: 73 17:00:07 -455.875401 5.5030 BFGS: 74 17:00:07 -456.446274 5.6202 BFGS: 75 17:00:07 -457.049446 5.7227 BFGS: 76 17:00:07 -457.691499 5.8072 BFGS: 77 17:00:07 -458.377110 5.8711 BFGS: 78 17:00:07 -459.106365 5.9127 BFGS: 79 17:00:07 -459.873759 5.9327 BFGS: 80 17:00:07 -460.669743 6.0023 BFGS: 81 17:00:07 -461.486251 6.0861 BFGS: 82 17:00:07 -462.314545 6.1678 BFGS: 83 17:00:07 -463.143761 6.2477 BFGS: 84 17:00:07 -463.960000 6.3260 BFGS: 85 17:00:07 -464.752095 6.3752 BFGS: 86 17:00:07 -465.540992 6.3289 BFGS: 87 17:00:07 -466.332590 6.1902 BFGS: 88 17:00:07 -467.143787 5.9792 BFGS: 89 17:00:07 -467.979809 5.7380 BFGS: 90 17:00:07 -468.836585 5.4849 BFGS: 91 17:00:07 -469.705126 5.2425 BFGS: 92 17:00:07 -470.573048 5.0232 BFGS: 93 17:00:07 -471.391807 4.8391 BFGS: 94 17:00:07 -472.161336 4.6832 BFGS: 95 17:00:07 -472.897548 4.5453 BFGS: 96 17:00:07 -473.611377 4.4188 BFGS: 97 17:00:07 -474.310108 4.2999 BFGS: 98 17:00:07 -474.999716 4.1869 BFGS: 99 17:00:07 -475.684607 4.0790 BFGS: 100 17:00:07 -476.365393 3.9754 BFGS: 101 17:00:07 -477.037614 3.8698 BFGS: 102 17:00:07 -477.697492 3.7545 BFGS: 103 17:00:07 -478.345276 3.6282 BFGS: 104 17:00:07 -479.004228 3.4942 BFGS: 105 17:00:07 -479.742462 3.3689 BFGS: 106 17:00:07 -480.473801 3.2554 BFGS: 107 17:00:07 -481.185324 3.2207 BFGS: 108 17:00:07 -481.876563 3.3376 BFGS: 109 17:00:07 -482.549024 3.4384 BFGS: 110 17:00:07 -483.201297 3.5012 BFGS: 111 17:00:07 -483.824490 3.5280 BFGS: 112 17:00:08 -484.393090 3.5275 BFGS: 113 17:00:08 -484.910914 3.5156 BFGS: 114 17:00:08 -485.376062 3.4516 BFGS: 115 17:00:08 -485.806205 3.3673 BFGS: 116 17:00:08 -486.206976 3.2666 BFGS: 117 17:00:08 -486.575910 3.1473 BFGS: 118 17:00:08 -486.910935 3.0027 BFGS: 119 17:00:08 -487.213049 2.8224 BFGS: 120 17:00:08 -487.484055 2.5936 BFGS: 121 17:00:08 -487.727110 2.3953 BFGS: 122 17:00:08 -487.949190 2.3012 BFGS: 123 17:00:08 -488.165861 2.0810 BFGS: 124 17:00:08 -488.361062 2.1464 BFGS: 125 17:00:08 -488.561311 2.2392 BFGS: 126 17:00:08 -488.766400 2.2536 BFGS: 127 17:00:08 -488.984548 2.2112 BFGS: 128 17:00:08 -489.214058 2.1348 BFGS: 129 17:00:08 -489.451484 2.1368 BFGS: 130 17:00:08 -489.692357 2.2447 BFGS: 131 17:00:08 -489.936102 2.3349 BFGS: 132 17:00:08 -490.186231 2.4397 BFGS: 133 17:00:08 -490.431319 2.5320 BFGS: 134 17:00:08 -490.642960 2.5593 BFGS: 135 17:00:08 -490.820885 2.5071 BFGS: 136 17:00:08 -490.989394 2.4334 BFGS: 137 17:00:08 -491.159947 2.3858 BFGS: 138 17:00:08 -491.329753 2.3407 BFGS: 139 17:00:08 -491.469414 2.2066 BFGS: 140 17:00:08 -491.555895 1.9908 BFGS: 141 17:00:08 -491.671547 1.7308 BFGS: 142 17:00:08 -491.760576 1.6493 BFGS: 143 17:00:08 -491.838339 1.6961 BFGS: 144 17:00:08 -491.908650 1.8008 BFGS: 145 17:00:08 -491.974134 1.8660 BFGS: 146 17:00:08 -492.034914 1.8971 BFGS: 147 17:00:08 -492.093537 1.9022 BFGS: 148 17:00:08 -492.150911 1.8886 BFGS: 149 17:00:08 -492.207015 1.8600 BFGS: 150 17:00:08 -492.261400 1.8238 BFGS: 151 17:00:08 -492.313771 1.7831 BFGS: 152 17:00:08 -492.364187 1.7391 BFGS: 153 17:00:08 -492.412965 1.6965 BFGS: 154 17:00:09 -492.460610 1.7312 BFGS: 155 17:00:09 -492.507548 1.7652 BFGS: 156 17:00:09 -492.553624 1.8018 BFGS: 157 17:00:09 -492.602540 1.8492 BFGS: 158 17:00:09 -492.653270 1.9110 BFGS: 159 17:00:09 -492.705508 1.9790 BFGS: 160 17:00:09 -492.759084 2.0504 BFGS: 161 17:00:09 -492.813885 2.1226 BFGS: 162 17:00:09 -492.869791 2.1938 BFGS: 163 17:00:09 -492.926661 2.2635 BFGS: 164 17:00:09 -492.984316 2.3316 BFGS: 165 17:00:09 -493.042546 2.3987 BFGS: 166 17:00:09 -493.101072 2.4660 BFGS: 167 17:00:09 -493.162548 2.5271 BFGS: 168 17:00:09 -493.220877 2.5329 BFGS: 169 17:00:09 -493.286072 2.5707 BFGS: 170 17:00:09 -493.352178 2.6199 BFGS: 171 17:00:09 -493.416023 2.6511 BFGS: 172 17:00:09 -493.478232 2.6730 BFGS: 173 17:00:09 -493.539810 2.6926 BFGS: 174 17:00:09 -493.601117 2.7117 BFGS: 175 17:00:09 -493.662367 2.7310 BFGS: 176 17:00:09 -493.723735 2.7509 BFGS: 177 17:00:09 -493.786424 2.7716 BFGS: 178 17:00:09 -493.861678 2.7740 BFGS: 179 17:00:09 -493.950058 2.7760 BFGS: 180 17:00:09 -494.046368 2.7798 BFGS: 181 17:00:09 -494.146377 2.7884 BFGS: 182 17:00:09 -494.246898 2.8033 BFGS: 183 17:00:09 -494.345086 2.8214 BFGS: 184 17:00:09 -494.440913 2.8404 BFGS: 185 17:00:09 -494.534935 2.8586 BFGS: 186 17:00:09 -494.628073 2.8732 BFGS: 187 17:00:09 -494.721239 2.8825 BFGS: 188 17:00:09 -494.815284 2.8846 BFGS: 189 17:00:09 -494.910985 2.8777 BFGS: 190 17:00:09 -495.009025 2.8598 BFGS: 191 17:00:10 -495.109995 2.8348 BFGS: 192 17:00:10 -495.214388 2.8028 BFGS: 193 17:00:10 -495.322621 2.7551 BFGS: 194 17:00:10 -495.435007 2.6885 BFGS: 195 17:00:10 -495.548495 2.6014 BFGS: 196 17:00:10 -495.655347 2.4997 BFGS: 197 17:00:10 -495.756791 2.3917 BFGS: 198 17:00:10 -495.852952 2.2824 BFGS: 199 17:00:11 -495.946545 2.1622 BFGS: 200 17:00:11 -496.038364 2.0353 BFGS: 201 17:00:11 -496.129261 1.8991 BFGS: 202 17:00:11 -496.219596 1.7745 BFGS: 203 17:00:11 -496.309793 1.7496 BFGS: 204 17:00:11 -496.401485 1.7150 BFGS: 205 17:00:11 -496.496031 1.6697 BFGS: 206 17:00:11 -496.583844 1.6189 BFGS: 207 17:00:11 -496.663182 1.5661 BFGS: 208 17:00:11 -496.736591 1.5111 BFGS: 209 17:00:11 -496.805608 1.4540 BFGS: 210 17:00:11 -496.871067 1.3948 BFGS: 211 17:00:11 -496.931714 1.3338 BFGS: 212 17:00:11 -496.987266 1.2721 BFGS: 213 17:00:12 -497.038511 1.2101 BFGS: 214 17:00:12 -497.085799 1.1478 BFGS: 215 17:00:12 -497.129266 1.0853 BFGS: 216 17:00:12 -497.168988 1.0227 BFGS: 217 17:00:12 -497.204989 0.9603 BFGS: 218 17:00:12 -497.237290 0.8988 BFGS: 219 17:00:12 -497.266040 0.8399 BFGS: 220 17:00:12 -497.290381 0.7834 BFGS: 221 17:00:13 -497.308118 0.7123 BFGS: 222 17:00:13 -497.320904 0.6230 BFGS: 223 17:00:13 -497.327690 0.5933 BFGS: 224 17:00:13 -497.338790 0.5769 BFGS: 225 17:00:13 -497.346326 0.6037 BFGS: 226 17:00:13 -497.354012 0.6548 BFGS: 227 17:00:13 -497.359486 0.6905 BFGS: 228 17:00:13 -497.368174 0.7245 BFGS: 229 17:00:13 -497.377142 0.7335 BFGS: 230 17:00:13 -497.385267 0.7121 BFGS: 231 17:00:13 -497.390396 0.6839 BFGS: 232 17:00:13 -497.394368 0.6567 BFGS: 233 17:00:13 -497.398126 0.6384 BFGS: 234 17:00:14 -497.404316 0.6744 BFGS: 235 17:00:14 -497.412733 0.6995 BFGS: 236 17:00:14 -497.420821 0.7163 BFGS: 237 17:00:14 -497.428851 0.7331 BFGS: 238 17:00:14 -497.436875 0.7524 BFGS: 239 17:00:14 -497.444925 0.7739 BFGS: 240 17:00:14 -497.453024 0.7973 BFGS: 241 17:00:14 -497.461182 0.8228 BFGS: 242 17:00:14 -497.468639 0.8954 BFGS: 243 17:00:14 -497.476666 0.9332 BFGS: 244 17:00:14 -497.486855 0.8868 BFGS: 245 17:00:14 -497.498025 0.7886 BFGS: 246 17:00:14 -497.509766 0.6549 BFGS: 247 17:00:14 -497.522114 0.4996 BFGS: 248 17:00:14 -497.535516 0.4928 BFGS: 249 17:00:14 -497.548525 0.4875 BFGS: 250 17:00:14 -497.561551 0.4476 BFGS: 251 17:00:14 -497.574109 0.3662 BFGS: 252 17:00:14 -497.584498 0.2191 BFGS: 253 17:00:14 -497.588089 0.1634 BFGS: 254 17:00:14 -497.590144 0.1250 BFGS: 255 17:00:14 -497.591157 0.0992 BFGS: 256 17:00:14 -497.591948 0.0792 BFGS: 257 17:00:14 -497.592435 0.0793 BFGS: 258 17:00:14 -497.592699 0.0706 BFGS: 259 17:00:14 -497.592859 0.0662 BFGS: 260 17:00:14 -497.592966 0.0661 BFGS: 261 17:00:14 -497.593032 0.0648 BFGS: 262 17:00:14 -497.593070 0.0635 BFGS: 263 17:00:14 -497.593103 0.0634 BFGS: 264 17:00:14 -497.593146 0.0659 BFGS: 265 17:00:15 -497.593194 0.0718 BFGS: 266 17:00:15 -497.593237 0.0790 BFGS: 267 17:00:15 -497.593273 0.0845 BFGS: 268 17:00:15 -497.593315 0.0887 BFGS: 269 17:00:15 -497.593380 0.0914 BFGS: 270 17:00:15 -497.593502 0.0912 BFGS: 271 17:00:15 -497.593715 0.0850 BFGS: 272 17:00:15 -497.594047 0.0689 BFGS: 273 17:00:15 -497.594464 0.0617 BFGS: 274 17:00:15 -497.594839 0.0636 BFGS: 275 17:00:15 -497.595050 0.0459 BFGS: 276 17:00:15 -497.595126 0.0261 BFGS: 277 17:00:15 -497.595148 0.0147 BFGS: 278 17:00:15 -497.595157 0.0115 BFGS: 279 17:00:15 -497.595163 0.0111 BFGS: 280 17:00:15 -497.595166 0.0099 BFGS: 281 17:00:15 -497.595168 0.0092 BFGS: 282 17:00:15 -497.595169 0.0097 BFGS: 283 17:00:15 -497.595170 0.0101 BFGS: 284 17:00:15 -497.595170 0.0103 BFGS: 285 17:00:15 -497.595170 0.0107 BFGS: 286 17:00:15 -497.595170 0.0110 BFGS: 287 17:00:16 -497.595170 0.0112 BFGS: 288 17:00:16 -497.595170 0.0115 BFGS: 289 17:00:16 -497.595170 0.0115 BFGS: 290 17:00:16 -497.595170 0.0117 BFGS: 291 17:00:16 -497.595170 0.0120 BFGS: 292 17:00:16 -497.595170 0.0125 BFGS: 293 17:00:16 -497.595171 0.0133 BFGS: 294 17:00:16 -497.595172 0.0146 BFGS: 295 17:00:16 -497.595175 0.0165 BFGS: 296 17:00:16 -497.595182 0.0189 BFGS: 297 17:00:16 -497.595198 0.0209 BFGS: 298 17:00:16 -497.595225 0.0196 BFGS: 299 17:00:16 -497.595253 0.0122 BFGS: 300 17:00:16 -497.595266 0.0035 BFGS: 301 17:00:16 -497.595268 0.0003 BFGS: 302 17:00:16 -497.595268 0.0001 BFGS: 303 17:00:16 -497.595268 0.0000 BFGS: 304 17:00:16 -497.595268 0.0000 BFGS: 305 17:00:17 -497.595268 0.0000 BFGS: 306 17:00:17 -497.595268 0.0000 BFGS: 307 17:00:17 -497.595268 0.0000 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