element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_oI28_74_ace_hi Parameter names: ['a', 'b/a', 'c/a', 'z3', 'y4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0373', '1.0079837', '1.427244', '0.63042091', '0.50535252', '0.76159956', '0.26606879', '0.50043523'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0.25 0.25 0.25 ] [0. 0. 0. ] [0. 0.25 0.61957909] [0.24464748 0.25 0.01159956] [0. 0.01606879 0.25043523]] spacegroup = 74 cell = [[6.0855, 0, 0], [0, 6.0373, 0], [0, 0, 8.6167]] ========================================= Step Time Energy fmax BFGS: 0 01:21:25 -216.741131 8.4012 BFGS: 1 01:21:25 -221.783419 7.9188 BFGS: 2 01:21:25 -224.300104 8.0066 BFGS: 3 01:21:25 -226.191681 7.9322 BFGS: 4 01:21:25 -227.825490 7.8388 BFGS: 5 01:21:25 -229.290816 7.7628 BFGS: 6 01:21:25 -230.641981 7.6575 BFGS: 7 01:21:25 -231.908470 7.5331 BFGS: 8 01:21:25 -233.109123 7.3978 BFGS: 9 01:21:25 -234.255812 7.2490 BFGS: 10 01:21:25 -235.358632 7.0930 BFGS: 11 01:21:25 -236.424153 6.9298 BFGS: 12 01:21:25 -237.455731 6.7653 BFGS: 13 01:21:25 -238.455024 6.5935 BFGS: 14 01:21:25 -239.424375 6.4171 BFGS: 15 01:21:25 -240.365762 6.2362 BFGS: 16 01:21:25 -241.280434 6.0504 BFGS: 17 01:21:25 -242.169074 5.8603 BFGS: 18 01:21:25 -243.031307 5.6640 BFGS: 19 01:21:25 -243.867308 5.4616 BFGS: 20 01:21:25 -244.676530 5.2571 BFGS: 21 01:21:25 -245.458318 5.0447 BFGS: 22 01:21:25 -246.211025 4.8214 BFGS: 23 01:21:25 -246.932325 4.5896 BFGS: 24 01:21:25 -247.620309 4.3488 BFGS: 25 01:21:25 -248.272867 4.1046 BFGS: 26 01:21:25 -248.887792 3.8597 BFGS: 27 01:21:25 -249.462811 3.6061 BFGS: 28 01:21:25 -249.995643 3.3434 BFGS: 29 01:21:25 -250.484044 3.0711 BFGS: 30 01:21:25 -250.925860 2.7888 BFGS: 31 01:21:25 -251.319076 2.4964 BFGS: 32 01:21:25 -251.661859 2.1938 BFGS: 33 01:21:25 -251.952621 1.8812 BFGS: 34 01:21:26 -252.190094 1.5588 BFGS: 35 01:21:26 -252.373446 1.2296 BFGS: 36 01:21:26 -252.502563 0.8919 BFGS: 37 01:21:26 -252.578441 0.5540 BFGS: 38 01:21:26 -252.604674 0.2217 BFGS: 39 01:21:26 -252.606233 0.2158 BFGS: 40 01:21:26 -252.616773 0.4075 BFGS: 41 01:21:26 -252.628656 0.5705 BFGS: 42 01:21:26 -252.642174 0.7179 BFGS: 43 01:21:26 -252.656458 0.8627 BFGS: 44 01:21:26 -252.670458 1.0094 BFGS: 45 01:21:26 -252.683655 1.1553 BFGS: 46 01:21:26 -252.695588 1.3038 BFGS: 47 01:21:26 -252.706460 1.4467 BFGS: 48 01:21:26 -252.716110 1.5977 BFGS: 49 01:21:26 -252.728209 1.7254 BFGS: 50 01:21:26 -252.737106 1.8717 BFGS: 51 01:21:26 -252.745885 2.0982 BFGS: 52 01:21:26 -252.753546 2.3211 BFGS: 53 01:21:26 -252.760546 2.5560 BFGS: 54 01:21:26 -252.766705 2.7851 BFGS: 55 01:21:26 -252.772291 3.0194 BFGS: 56 01:21:26 -252.777472 3.2576 BFGS: 57 01:21:26 -252.782523 3.4920 BFGS: 58 01:21:26 -252.786936 3.7167 BFGS: 59 01:21:26 -252.791297 3.9397 BFGS: 60 01:21:26 -252.795388 4.1588 BFGS: 61 01:21:26 -252.799143 4.3733 BFGS: 62 01:21:26 -252.802660 4.5874 BFGS: 63 01:21:26 -252.805951 4.7994 BFGS: 64 01:21:26 -252.809093 5.0110 BFGS: 65 01:21:26 -252.812230 5.2185 BFGS: 66 01:21:26 -252.815496 5.4330 BFGS: 67 01:21:26 -252.819256 5.6485 BFGS: 68 01:21:27 -252.823920 5.8703 BFGS: 69 01:21:27 -252.829642 6.0953 BFGS: 70 01:21:27 -252.835748 6.3239 BFGS: 71 01:21:27 -252.843217 6.5621 BFGS: 72 01:21:27 -252.851474 6.8069 BFGS: 73 01:21:27 -252.860823 7.0583 BFGS: 74 01:21:27 -252.871186 7.3117 BFGS: 75 01:21:27 -252.880846 7.5716 BFGS: 76 01:21:27 -252.889833 7.8294 BFGS: 77 01:21:27 -252.898380 8.0903 BFGS: 78 01:21:27 -252.906736 8.3516 BFGS: 79 01:21:27 -252.915340 8.6203 BFGS: 80 01:21:27 -252.923454 8.8936 BFGS: 81 01:21:27 -252.932155 9.1611 BFGS: 82 01:21:27 -252.941494 9.4365 BFGS: 83 01:21:27 -252.950294 9.7187 BFGS: 84 01:21:27 -252.960997 10.0102 BFGS: 85 01:21:27 -252.973706 10.3203 BFGS: 86 01:21:27 -252.989029 10.6471 BFGS: 87 01:21:27 -253.006715 11.0102 BFGS: 88 01:21:27 -253.025268 11.3162 BFGS: 89 01:21:27 -253.070900 11.3780 BFGS: 90 01:21:27 -253.186889 11.3613 BFGS: 91 01:21:27 -253.294025 11.4150 BFGS: 92 01:21:27 -253.401255 11.4743 BFGS: 93 01:21:27 -253.513510 11.5191 BFGS: 94 01:21:27 -253.627278 11.5630 BFGS: 95 01:21:27 -253.740021 11.6196 BFGS: 96 01:21:27 -253.856140 11.6740 BFGS: 97 01:21:27 -253.972809 11.7358 BFGS: 98 01:21:27 -254.093296 11.8179 BFGS: 99 01:21:27 -254.216278 12.0730 BFGS: 100 01:21:27 -254.343405 12.3264 BFGS: 101 01:21:28 -254.475041 12.5771 BFGS: 102 01:21:28 -254.614023 12.8195 BFGS: 103 01:21:28 -254.765751 13.0549 BFGS: 104 01:21:28 -254.914999 13.2920 BFGS: 105 01:21:28 -255.074979 13.5220 BFGS: 106 01:21:28 -255.242509 13.7492 BFGS: 107 01:21:28 -255.416309 13.9742 BFGS: 108 01:21:28 -255.599515 14.1947 BFGS: 109 01:21:28 -255.792080 14.4101 BFGS: 110 01:21:28 -255.996922 14.6179 BFGS: 111 01:21:28 -256.210626 14.8210 BFGS: 112 01:21:28 -256.436655 15.0177 BFGS: 113 01:21:28 -256.673769 15.2078 BFGS: 114 01:21:28 -256.923561 15.3909 BFGS: 115 01:21:28 -257.185744 15.5665 BFGS: 116 01:21:28 -257.461204 15.7345 BFGS: 117 01:21:28 -257.750235 15.8907 BFGS: 118 01:21:28 -258.052941 16.0418 BFGS: 119 01:21:28 -258.371372 16.1847 BFGS: 120 01:21:28 -258.703742 16.3189 BFGS: 121 01:21:28 -259.051708 16.4442 BFGS: 122 01:21:28 -259.413985 16.5607 BFGS: 123 01:21:28 -259.791638 16.6684 BFGS: 124 01:21:28 -260.183965 16.7669 BFGS: 125 01:21:28 -260.591670 16.8564 BFGS: 126 01:21:28 -261.014186 16.9367 BFGS: 127 01:21:28 -261.451885 17.0079 BFGS: 128 01:21:28 -261.904203 17.0699 BFGS: 129 01:21:28 -262.371197 17.1228 BFGS: 130 01:21:29 -262.852192 17.1666 BFGS: 131 01:21:29 -263.346912 17.2016 BFGS: 132 01:21:29 -263.854646 17.2316 BFGS: 133 01:21:29 -264.375167 17.2491 BFGS: 134 01:21:29 -264.906513 17.2585 BFGS: 135 01:21:29 -265.448103 17.2601 BFGS: 136 01:21:29 -265.998477 17.2586 BFGS: 137 01:21:29 -266.556558 17.2466 BFGS: 138 01:21:29 -267.120079 17.2292 BFGS: 139 01:21:29 -267.687872 17.2076 BFGS: 140 01:21:29 -268.257670 17.1825 BFGS: 141 01:21:29 -268.827156 17.1557 BFGS: 142 01:21:29 -269.395676 17.1291 BFGS: 143 01:21:29 -269.964164 17.1009 BFGS: 144 01:21:29 -270.531529 17.0725 BFGS: 145 01:21:29 -271.098602 17.0424 BFGS: 146 01:21:29 -271.664792 17.0116 BFGS: 147 01:21:29 -272.230048 16.9767 BFGS: 148 01:21:29 -272.794312 16.9429 BFGS: 149 01:21:29 -273.357504 16.9074 BFGS: 150 01:21:29 -273.919537 16.8717 BFGS: 151 01:21:29 -274.480187 16.8339 BFGS: 152 01:21:29 -275.039593 16.7932 BFGS: 153 01:21:29 -275.596418 16.7541 BFGS: 154 01:21:29 -276.152822 16.7130 BFGS: 155 01:21:29 -276.706816 16.6705 BFGS: 156 01:21:29 -277.259079 16.6265 BFGS: 157 01:21:29 -277.809018 16.5808 BFGS: 158 01:21:29 -278.356550 16.5338 BFGS: 159 01:21:29 -278.901535 16.4848 BFGS: 160 01:21:29 -279.443522 16.4348 BFGS: 161 01:21:30 -279.982737 16.3826 BFGS: 162 01:21:30 -280.519709 16.3291 BFGS: 163 01:21:30 -281.052399 16.2744 BFGS: 164 01:21:30 -281.582109 16.2177 BFGS: 165 01:21:30 -282.107767 16.1591 BFGS: 166 01:21:30 -282.629523 16.0984 BFGS: 167 01:21:30 -283.146443 16.0362 BFGS: 168 01:21:30 -283.659334 15.9689 BFGS: 169 01:21:30 -284.166316 15.9036 BFGS: 170 01:21:30 -284.668552 15.8367 BFGS: 171 01:21:30 -285.164749 15.7643 BFGS: 172 01:21:30 -285.654662 15.6885 BFGS: 173 01:21:30 -286.137935 15.6124 BFGS: 174 01:21:30 -286.614414 15.5291 BFGS: 175 01:21:30 -287.083153 15.4480 BFGS: 176 01:21:30 -287.543945 15.3655 BFGS: 177 01:21:30 -287.996516 15.2759 BFGS: 178 01:21:30 -288.439950 15.1862 BFGS: 179 01:21:30 -288.873959 15.0923 BFGS: 180 01:21:30 -289.297817 14.9953 BFGS: 181 01:21:30 -289.711491 14.8977 BFGS: 182 01:21:30 -290.113584 14.7946 BFGS: 183 01:21:30 -290.503926 14.6872 BFGS: 184 01:21:30 -290.881829 14.5734 BFGS: 185 01:21:30 -291.246337 14.4559 BFGS: 186 01:21:30 -291.597162 14.3313 BFGS: 187 01:21:30 -291.933128 14.2026 BFGS: 188 01:21:30 -292.253982 14.0661 BFGS: 189 01:21:30 -292.558520 13.9243 BFGS: 190 01:21:30 -292.846461 13.7724 BFGS: 191 01:21:31 -293.116787 13.6146 BFGS: 192 01:21:31 -293.369132 13.5533 BFGS: 193 01:21:31 -293.602621 13.6821 BFGS: 194 01:21:31 -293.816910 13.8192 BFGS: 195 01:21:31 -294.011596 13.9573 BFGS: 196 01:21:31 -294.186987 14.1039 BFGS: 197 01:21:31 -294.344180 14.2574 BFGS: 198 01:21:31 -294.484928 14.8750 BFGS: 199 01:21:31 -294.613572 15.5981 BFGS: 200 01:21:31 -294.739359 16.3666 BFGS: 201 01:21:31 -294.871377 17.0957 BFGS: 202 01:21:31 -295.018122 17.6509 BFGS: 203 01:21:31 -295.193369 18.0273 BFGS: 204 01:21:31 -295.400062 18.2227 BFGS: 205 01:21:31 -295.635444 18.2573 BFGS: 206 01:21:31 -295.893329 18.1379 BFGS: 207 01:21:31 -296.164774 17.8832 BFGS: 208 01:21:31 -296.439921 17.5030 BFGS: 209 01:21:31 -296.706606 17.0127 BFGS: 210 01:21:31 -296.952047 16.4318 BFGS: 211 01:21:31 -297.163848 15.7459 BFGS: 212 01:21:31 -297.309810 15.6024 BFGS: 213 01:21:31 -297.400749 15.6126 BFGS: 214 01:21:31 -297.450530 15.6173 BFGS: 215 01:21:31 -297.474265 15.6130 BFGS: 216 01:21:31 -297.503440 15.6075 BFGS: 217 01:21:31 -297.560268 15.6149 BFGS: 218 01:21:31 -297.655118 15.6712 BFGS: 219 01:21:31 -297.770380 15.7946 BFGS: 220 01:21:31 -297.926020 16.0046 BFGS: 221 01:21:32 -298.111796 16.2749 BFGS: 222 01:21:32 -298.302305 16.5658 BFGS: 223 01:21:32 -298.497725 16.8696 BFGS: 224 01:21:32 -298.697938 17.1844 BFGS: 225 01:21:32 -298.901980 17.5086 BFGS: 226 01:21:32 -299.109242 17.8420 BFGS: 227 01:21:32 -299.318875 18.1847 BFGS: 228 01:21:32 -299.530027 18.5370 BFGS: 229 01:21:32 -299.740934 18.8968 BFGS: 230 01:21:32 -299.950453 19.2648 BFGS: 231 01:21:32 -300.158042 19.6386 BFGS: 232 01:21:32 -300.358905 20.0153 BFGS: 233 01:21:32 -300.560923 20.4096 BFGS: 234 01:21:32 -300.757847 20.8090 BFGS: 235 01:21:32 -300.950249 21.2207 BFGS: 236 01:21:32 -301.135489 21.6389 BFGS: 237 01:21:32 -301.313025 22.0654 BFGS: 238 01:21:32 -301.482907 22.5006 BFGS: 239 01:21:32 -301.643370 22.9437 BFGS: 240 01:21:32 -301.792960 23.3929 BFGS: 241 01:21:32 -301.930282 23.8474 BFGS: 242 01:21:32 -302.052783 24.3029 BFGS: 243 01:21:32 -302.158051 24.7537 BFGS: 244 01:21:32 -302.243927 25.1954 BFGS: 245 01:21:32 -302.307566 25.6092 BFGS: 246 01:21:32 -302.344127 25.8952 BFGS: 247 01:21:32 -302.365842 25.9444 BFGS: 248 01:21:32 -302.386580 25.8300 BFGS: 249 01:21:32 -302.397546 25.6450 BFGS: 250 01:21:33 -302.403697 25.4626 BFGS: 251 01:21:33 -302.406819 25.3299 BFGS: 252 01:21:33 -302.408569 25.2515 BFGS: 253 01:21:33 -302.409727 25.2225 BFGS: 254 01:21:33 -302.410738 25.2346 BFGS: 255 01:21:33 -302.411212 25.2662 BFGS: 256 01:21:33 -302.411450 25.2975 BFGS: 257 01:21:33 -302.411547 25.3164 BFGS: 258 01:21:33 -302.411586 25.3316 BFGS: 259 01:21:33 -302.411597 25.3355 BFGS: 260 01:21:33 -302.411626 25.3456 BFGS: 261 01:21:33 -302.411657 25.3517 BFGS: 262 01:21:33 -302.411786 25.3676 BFGS: 263 01:21:33 -302.412075 25.3894 BFGS: 264 01:21:33 -302.412882 25.4264 BFGS: 265 01:21:33 -302.414949 25.4839 BFGS: 266 01:21:33 -302.420421 25.5749 BFGS: 267 01:21:33 -302.434746 25.7142 BFGS: 268 01:21:33 -302.472477 25.9200 BFGS: 269 01:21:33 -302.555209 26.1424 BFGS: 270 01:21:33 -302.690265 26.3048 BFGS: 271 01:21:33 -302.894559 26.4168 BFGS: 272 01:21:33 -303.181445 26.4830 BFGS: 273 01:21:33 -303.559527 26.5029 BFGS: 274 01:21:33 -304.041182 26.4826 BFGS: 275 01:21:33 -304.635210 26.4164 BFGS: 276 01:21:33 -305.353500 26.3066 BFGS: 277 01:21:33 -306.220019 26.1516 BFGS: 278 01:21:34 -307.258617 25.9515 BFGS: 279 01:21:34 -308.483446 25.6973 BFGS: 280 01:21:34 -309.923675 25.3861 BFGS: 281 01:21:34 -311.656287 25.0120 BFGS: 282 01:21:34 -313.738927 24.5636 BFGS: 283 01:21:34 -316.157329 24.0419 BFGS: 284 01:21:34 -318.956016 23.4200 BFGS: 285 01:21:34 -322.101150 22.6847 BFGS: 286 01:21:34 -325.863458 21.6205 BFGS: 287 01:21:34 -329.923802 20.2326 BFGS: 288 01:21:34 -333.791122 18.0011 BFGS: 289 01:21:34 -337.842416 16.1231 BFGS: 290 01:21:34 -340.178507 14.7671 BFGS: 291 01:21:34 -341.822436 13.4478 BFGS: 292 01:21:34 -343.736027 12.3638 BFGS: 293 01:21:34 -345.079507 11.2041 BFGS: 294 01:21:34 -346.791275 10.3195 BFGS: 295 01:21:34 -347.949976 9.2564 BFGS: 296 01:21:34 -349.257862 8.5650 BFGS: 297 01:21:34 -350.308705 7.5979 BFGS: 298 01:21:34 -351.229468 7.0089 BFGS: 299 01:21:34 -352.085990 6.1963 BFGS: 300 01:21:34 -352.768558 5.6441 BFGS: 301 01:21:34 -353.391415 4.9663 BFGS: 302 01:21:34 -353.907731 4.4197 BFGS: 303 01:21:34 -354.366288 3.7796 BFGS: 304 01:21:34 -354.742244 3.2272 BFGS: 305 01:21:34 -355.060627 2.5573 BFGS: 306 01:21:35 -355.298936 1.9428 BFGS: 307 01:21:35 -355.466980 1.2034 BFGS: 308 01:21:35 -355.547500 0.5400 BFGS: 309 01:21:35 -355.557973 0.2915 BFGS: 310 01:21:35 -355.559743 0.2200 BFGS: 311 01:21:35 -355.561609 0.1114 BFGS: 312 01:21:35 -355.562117 0.0404 BFGS: 313 01:21:35 -355.562175 0.0305 BFGS: 314 01:21:35 -355.562197 0.0090 BFGS: 315 01:21:35 -355.562199 0.0015 BFGS: 316 01:21:35 -355.562199 0.0003 BFGS: 317 01:21:35 -355.562199 0.0001 BFGS: 318 01:21:35 -355.562199 0.0000 BFGS: 319 01:21:35 -355.562199 0.0000 BFGS: 320 01:21:35 -355.562199 0.0000 BFGS: 321 01:21:35 -355.562199 0.0000 BFGS: 322 01:21:35 -355.562199 0.0000 BFGS: 323 01:21:35 -355.562199 0.0000 BFGS: 324 01:21:35 -355.562199 0.0000 BFGS: 325 01:21:35 -355.562199 0.0000 BFGS: 326 01:21:35 -355.562199 0.0000 Minimization converged after 326 steps. Maximum force component: 1.1885032376165387e-08 eV/Angstrom Maximum stress component: 3.685408569889849e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-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] [0.00000000e+00 7.35575853e-17 2.35605768e-31] [0.00000000e+00 5.00000000e-01 9.63407683e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [7.72779390e-33 2.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [3.51553554e-01 2.50000000e-01 6.04899554e-02] [6.48446446e-01 2.50000000e-01 6.04899554e-02] [6.48446446e-01 7.50000000e-01 9.39510045e-01] [3.51553554e-01 7.50000000e-01 9.39510045e-01] [8.51553554e-01 7.50000000e-01 5.60489955e-01] [1.48446446e-01 7.50000000e-01 5.60489955e-01] [1.48446446e-01 2.50000000e-01 4.39510045e-01] [8.51553554e-01 2.50000000e-01 4.39510045e-01] [0.00000000e+00 8.98446446e-01 1.89510045e-01] [0.00000000e+00 6.01553554e-01 1.89510045e-01] [2.66590781e-34 3.98446446e-01 8.10489955e-01] [0.00000000e+00 1.01553554e-01 8.10489955e-01] [5.00000000e-01 3.98446446e-01 6.89510045e-01] [5.00000000e-01 1.01553554e-01 6.89510045e-01] [5.00000000e-01 8.98446446e-01 3.10489955e-01] [5.00000000e-01 6.01553554e-01 3.10489955e-01]] cellpar = Cell([[4.416568508055055, -2.0126814033180682e-35, 0.0], [-7.431186384527443e-35, 4.416568508079804, 0.0], [0.0, 0.0, 9.729117741166585]]) 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] [-5.86217242e-64 3.48405823e-29 -1.53498413e-29] [ 2.34486897e-64 -1.39362329e-29 -1.53498413e-29] [ 5.86217242e-64 -3.48405823e-29 0.00000000e+00] [ 9.37947587e-64 -5.57449317e-29 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -6.59468108e-09] [ 0.00000000e+00 0.00000000e+00 6.59468108e-09] [ 0.00000000e+00 0.00000000e+00 -6.59468108e-09] [ 0.00000000e+00 0.00000000e+00 6.59468108e-09] [-3.11053011e-09 1.41750459e-44 -1.89118980e-09] [ 3.11053011e-09 -1.41750459e-44 -1.89118980e-09] [ 3.11053011e-09 -1.41750459e-44 1.89118980e-09] [-3.11053011e-09 1.41750459e-44 1.89118980e-09] [-3.11053011e-09 1.41750459e-44 -1.89118980e-09] [ 3.11053011e-09 -1.41750459e-44 -1.89118980e-09] [ 3.11053011e-09 -1.41750459e-44 1.89118980e-09] [-3.11053011e-09 1.41750459e-44 1.89118980e-09] [ 1.99974008e-43 -1.18850324e-08 -9.42695349e-10] [-1.99974008e-43 1.18850324e-08 -9.42695349e-10] [ 1.99974008e-43 -1.18850324e-08 9.42695349e-10] [-1.99974008e-43 1.18850324e-08 9.42695349e-10] [ 1.99974008e-43 -1.18850324e-08 -9.42695349e-10] [-1.99974008e-43 1.18850324e-08 -9.42695349e-10] [ 1.99974008e-43 -1.18850324e-08 9.42695349e-10] [-1.99974008e-43 1.18850324e-08 9.42695349e-10]] stress = [-8.94549313e-11 3.68540857e-10 6.79681817e-11 0.00000000e+00 0.00000000e+00 2.02209006e-32] energy per atom = -12.69864997176943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oI28_74_ace_hi, while relaxed is A3B4_tI28_141_ad_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.