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 10:10:06 -216.741131 8.401155 BFGS: 1 10:10:06 -221.783419 7.918779 BFGS: 2 10:10:07 -224.300104 8.006577 BFGS: 3 10:10:07 -226.191681 7.932245 BFGS: 4 10:10:08 -227.825490 7.838838 BFGS: 5 10:10:08 -229.290816 7.762773 BFGS: 6 10:10:08 -230.641981 7.657521 BFGS: 7 10:10:09 -231.908470 7.533063 BFGS: 8 10:10:10 -233.109123 7.397821 BFGS: 9 10:10:11 -234.255812 7.248971 BFGS: 10 10:10:11 -235.358632 7.092990 BFGS: 11 10:10:12 -236.424153 6.929808 BFGS: 12 10:10:12 -237.455731 6.765273 BFGS: 13 10:10:13 -238.455024 6.593481 BFGS: 14 10:10:13 -239.424375 6.417104 BFGS: 15 10:10:14 -240.365762 6.236160 BFGS: 16 10:10:14 -241.280434 6.050416 BFGS: 17 10:10:15 -242.169074 5.860350 BFGS: 18 10:10:16 -243.031307 5.663983 BFGS: 19 10:10:17 -243.867308 5.461641 BFGS: 20 10:10:17 -244.676530 5.257127 BFGS: 21 10:10:18 -245.458318 5.044712 BFGS: 22 10:10:18 -246.211025 4.821429 BFGS: 23 10:10:19 -246.932325 4.589587 BFGS: 24 10:10:20 -247.620309 4.348752 BFGS: 25 10:10:20 -248.272867 4.104643 BFGS: 26 10:10:21 -248.887792 3.859706 BFGS: 27 10:10:21 -249.462811 3.606109 BFGS: 28 10:10:22 -249.995643 3.343369 BFGS: 29 10:10:22 -250.484044 3.071057 BFGS: 30 10:10:22 -250.925860 2.788828 BFGS: 31 10:10:23 -251.319076 2.496449 BFGS: 32 10:10:23 -251.661859 2.193845 BFGS: 33 10:10:24 -251.952621 1.881156 BFGS: 34 10:10:25 -252.190094 1.558842 BFGS: 35 10:10:25 -252.373446 1.229590 BFGS: 36 10:10:26 -252.502563 0.891930 BFGS: 37 10:10:27 -252.578441 0.554028 BFGS: 38 10:10:27 -252.604674 0.221699 BFGS: 39 10:10:28 -252.606233 0.215770 BFGS: 40 10:10:29 -252.616773 0.407461 BFGS: 41 10:10:29 -252.628656 0.570460 BFGS: 42 10:10:29 -252.642174 0.717946 BFGS: 43 10:10:30 -252.656458 0.862672 BFGS: 44 10:10:30 -252.670458 1.009356 BFGS: 45 10:10:31 -252.683655 1.155291 BFGS: 46 10:10:32 -252.695588 1.303779 BFGS: 47 10:10:32 -252.706460 1.446684 BFGS: 48 10:10:32 -252.716110 1.597746 BFGS: 49 10:10:33 -252.728209 1.725364 BFGS: 50 10:10:33 -252.737106 1.871689 BFGS: 51 10:10:33 -252.745885 2.098180 BFGS: 52 10:10:33 -252.753546 2.321052 BFGS: 53 10:10:34 -252.760546 2.555979 BFGS: 54 10:10:35 -252.766705 2.785078 BFGS: 55 10:10:35 -252.772291 3.019356 BFGS: 56 10:10:35 -252.777472 3.257605 BFGS: 57 10:10:36 -252.782523 3.491961 BFGS: 58 10:10:36 -252.786936 3.716675 BFGS: 59 10:10:37 -252.791297 3.939655 BFGS: 60 10:10:38 -252.795388 4.158762 BFGS: 61 10:10:38 -252.799143 4.373342 BFGS: 62 10:10:39 -252.802660 4.587373 BFGS: 63 10:10:40 -252.805951 4.799398 BFGS: 64 10:10:40 -252.809093 5.011012 BFGS: 65 10:10:41 -252.812230 5.218457 BFGS: 66 10:10:42 -252.815496 5.433024 BFGS: 67 10:10:43 -252.819256 5.648455 BFGS: 68 10:10:43 -252.823920 5.870339 BFGS: 69 10:10:43 -252.829642 6.095336 BFGS: 70 10:10:44 -252.835748 6.323902 BFGS: 71 10:10:44 -252.843217 6.562093 BFGS: 72 10:10:45 -252.851474 6.806922 BFGS: 73 10:10:45 -252.860823 7.058272 BFGS: 74 10:10:45 -252.871186 7.311721 BFGS: 75 10:10:46 -252.880846 7.571585 BFGS: 76 10:10:46 -252.889833 7.829397 BFGS: 77 10:10:47 -252.898380 8.090326 BFGS: 78 10:10:47 -252.906736 8.351616 BFGS: 79 10:10:48 -252.915340 8.620317 BFGS: 80 10:10:48 -252.923454 8.893551 BFGS: 81 10:10:49 -252.932155 9.161076 BFGS: 82 10:10:49 -252.941494 9.436481 BFGS: 83 10:10:50 -252.950294 9.718684 BFGS: 84 10:10:50 -252.960997 10.010243 BFGS: 85 10:10:51 -252.973706 10.320314 BFGS: 86 10:10:51 -252.989029 10.647080 BFGS: 87 10:10:52 -253.006714 11.010228 BFGS: 88 10:10:52 -253.025268 11.316167 BFGS: 89 10:10:53 -253.070899 11.377991 BFGS: 90 10:10:53 -253.186878 11.361321 BFGS: 91 10:10:54 -253.294008 11.415037 BFGS: 92 10:10:55 -253.401233 11.474377 BFGS: 93 10:10:55 -253.513534 11.518975 BFGS: 94 10:10:56 -253.627331 11.562866 BFGS: 95 10:10:57 -253.740124 11.619226 BFGS: 96 10:10:57 -253.856298 11.673498 BFGS: 97 10:10:58 -253.973030 11.735069 BFGS: 98 10:10:58 -254.093589 11.815703 BFGS: 99 10:10:59 -254.216657 12.070474 BFGS: 100 10:10:59 -254.343889 12.323559 BFGS: 101 10:10:59 -254.475652 12.573974 BFGS: 102 10:11:00 -254.614783 12.816096 BFGS: 103 10:11:01 -254.766675 13.051163 BFGS: 104 10:11:01 -254.916136 13.287972 BFGS: 105 10:11:02 -255.076362 13.517593 BFGS: 106 10:11:02 -255.244175 13.744427 BFGS: 107 10:11:02 -255.418311 13.968944 BFGS: 108 10:11:03 -255.601890 14.188951 BFGS: 109 10:11:03 -255.794872 14.403873 BFGS: 110 10:11:04 -256.000162 14.611205 BFGS: 111 10:11:04 -256.214369 14.813696 BFGS: 112 10:11:05 -256.440929 15.009858 BFGS: 113 10:11:05 -256.678618 15.199396 BFGS: 114 10:11:06 -256.929013 15.381809 BFGS: 115 10:11:06 -257.191835 15.556832 BFGS: 116 10:11:07 -257.467955 15.724161 BFGS: 117 10:11:07 -257.757677 15.879789 BFGS: 118 10:11:08 -258.061087 16.030248 BFGS: 119 10:11:08 -258.380228 16.172470 BFGS: 120 10:11:09 -258.713327 16.305996 BFGS: 121 10:11:09 -259.062014 16.430548 BFGS: 122 10:11:10 -259.425019 16.546377 BFGS: 123 10:11:10 -259.803381 16.653396 BFGS: 124 10:11:11 -260.196414 16.751290 BFGS: 125 10:11:11 -260.604792 16.840183 BFGS: 126 10:11:12 -261.027963 16.919845 BFGS: 127 10:11:12 -261.466274 16.990435 BFGS: 128 10:11:13 -261.919170 17.051795 BFGS: 129 10:11:13 -262.386687 17.104141 BFGS: 130 10:11:14 -262.868161 17.147406 BFGS: 131 10:11:14 -263.363295 17.181898 BFGS: 132 10:11:15 -263.871388 17.211421 BFGS: 133 10:11:15 -264.392197 17.228499 BFGS: 134 10:11:16 -264.923764 17.237509 BFGS: 135 10:11:16 -265.465518 17.238715 BFGS: 136 10:11:16 -266.016007 17.236886 BFGS: 137 10:11:17 -266.574134 17.224593 BFGS: 138 10:11:17 -267.137685 17.206981 BFGS: 139 10:11:18 -267.705469 17.185090 BFGS: 140 10:11:18 -268.275253 17.159761 BFGS: 141 10:11:19 -268.844739 17.132692 BFGS: 142 10:11:19 -269.413291 17.105766 BFGS: 143 10:11:20 -269.981821 17.077265 BFGS: 144 10:11:20 -270.549236 17.048551 BFGS: 145 10:11:21 -271.116370 17.018122 BFGS: 146 10:11:21 -271.682609 16.987003 BFGS: 147 10:11:22 -272.247924 16.954039 BFGS: 148 10:11:22 -272.812360 16.918173 BFGS: 149 10:11:22 -273.375505 16.882049 BFGS: 150 10:11:23 -273.937559 16.845577 BFGS: 151 10:11:23 -274.498232 16.807535 BFGS: 152 10:11:24 -275.057608 16.766309 BFGS: 153 10:11:24 -275.614428 16.726816 BFGS: 154 10:11:25 -276.170777 16.685352 BFGS: 155 10:11:25 -276.724733 16.642413 BFGS: 156 10:11:26 -277.276913 16.598140 BFGS: 157 10:11:26 -277.826780 16.551964 BFGS: 158 10:11:27 -278.374191 16.504640 BFGS: 159 10:11:27 -278.919067 16.455229 BFGS: 160 10:11:27 -279.460890 16.404880 BFGS: 161 10:11:28 -279.999968 16.352189 BFGS: 162 10:11:28 -280.536727 16.298463 BFGS: 163 10:11:28 -281.069246 16.243259 BFGS: 164 10:11:28 -281.598676 16.186344 BFGS: 165 10:11:29 -282.124135 16.127143 BFGS: 166 10:11:29 -282.645565 16.066274 BFGS: 167 10:11:30 -283.162249 16.003416 BFGS: 168 10:11:30 -283.674753 15.936057 BFGS: 169 10:11:31 -284.181464 15.870018 BFGS: 170 10:11:31 -284.683260 15.803071 BFGS: 171 10:11:31 -285.179143 15.729960 BFGS: 172 10:11:32 -285.668557 15.655514 BFGS: 173 10:11:32 -286.151563 15.577358 BFGS: 174 10:11:32 -286.627386 15.494099 BFGS: 175 10:11:33 -287.095764 15.412025 BFGS: 176 10:11:33 -287.555925 15.329710 BFGS: 177 10:11:33 -288.008059 15.239205 BFGS: 178 10:11:33 -288.450813 15.149564 BFGS: 179 10:11:33 -288.884341 15.055269 BFGS: 180 10:11:33 -289.307612 14.961711 BFGS: 181 10:11:33 -289.720412 14.861467 BFGS: 182 10:11:33 -290.121888 14.758402 BFGS: 183 10:11:33 -290.511768 14.647904 BFGS: 184 10:11:33 -290.888608 14.535658 BFGS: 185 10:11:33 -291.252730 14.415096 BFGS: 186 10:11:33 -291.602346 14.292663 BFGS: 187 10:11:33 -291.937872 14.160854 BFGS: 188 10:11:33 -292.257449 14.026535 BFGS: 189 10:11:33 -292.561450 13.881569 BFGS: 190 10:11:33 -292.848070 13.732933 BFGS: 191 10:11:33 -293.117866 13.570713 BFGS: 192 10:11:33 -293.368729 13.518484 BFGS: 193 10:11:34 -293.601501 13.652929 BFGS: 194 10:11:34 -293.814376 13.783074 BFGS: 195 10:11:34 -294.008177 13.926413 BFGS: 196 10:11:35 -294.182165 14.066154 BFGS: 197 10:11:35 -294.338269 14.224882 BFGS: 198 10:11:35 -294.477634 14.857298 BFGS: 199 10:11:35 -294.605386 15.569428 BFGS: 200 10:11:35 -294.730245 16.348693 BFGS: 201 10:11:35 -294.861236 17.053066 BFGS: 202 10:11:35 -295.008310 17.612180 BFGS: 203 10:11:35 -295.183709 17.967660 BFGS: 204 10:11:35 -295.391011 18.158612 BFGS: 205 10:11:36 -295.626648 18.176103 BFGS: 206 10:11:36 -295.884638 18.047435 BFGS: 207 10:11:36 -296.155583 17.777099 BFGS: 208 10:11:36 -296.429495 17.385203 BFGS: 209 10:11:36 -296.693469 16.880150 BFGS: 210 10:11:36 -296.935806 16.286205 BFGS: 211 10:11:36 -297.141562 15.587063 BFGS: 212 10:11:36 -297.278760 15.517241 BFGS: 213 10:11:36 -297.363129 15.523475 BFGS: 214 10:11:36 -297.408551 15.523561 BFGS: 215 10:11:36 -297.430519 15.516784 BFGS: 216 10:11:37 -297.464229 15.506645 BFGS: 217 10:11:37 -297.520250 15.509083 BFGS: 218 10:11:37 -297.619020 15.574138 BFGS: 219 10:11:37 -297.734698 15.698483 BFGS: 220 10:11:37 -297.892997 15.913743 BFGS: 221 10:11:37 -298.077236 16.182058 BFGS: 222 10:11:37 -298.267357 16.470752 BFGS: 223 10:11:37 -298.463038 16.771876 BFGS: 224 10:11:37 -298.664110 17.084029 BFGS: 225 10:11:37 -298.869470 17.405624 BFGS: 226 10:11:37 -299.078333 17.736410 BFGS: 227 10:11:38 -299.290694 18.076988 BFGS: 228 10:11:38 -299.503601 18.425910 BFGS: 229 10:11:38 -299.717201 18.783708 BFGS: 230 10:11:38 -299.929471 19.148984 BFGS: 231 10:11:39 -300.140466 19.520953 BFGS: 232 10:11:39 -300.348186 19.898632 BFGS: 233 10:11:39 -300.551085 20.285981 BFGS: 234 10:11:39 -300.752543 20.684789 BFGS: 235 10:11:40 -300.948574 21.092371 BFGS: 236 10:11:40 -301.138763 21.508989 BFGS: 237 10:11:40 -301.322514 21.934675 BFGS: 238 10:11:40 -301.496908 22.366301 BFGS: 239 10:11:40 -301.663383 22.807798 BFGS: 240 10:11:41 -301.819273 23.255167 BFGS: 241 10:11:42 -301.963778 23.709077 BFGS: 242 10:11:42 -302.093950 24.164390 BFGS: 243 10:11:42 -302.207915 24.617179 BFGS: 244 10:11:42 -302.303327 25.063049 BFGS: 245 10:11:43 -302.377184 25.487732 BFGS: 246 10:11:43 -302.425000 25.836562 BFGS: 247 10:11:43 -302.452289 25.977657 BFGS: 248 10:11:44 -302.472125 25.921694 BFGS: 249 10:11:44 -302.488478 25.720046 BFGS: 250 10:11:45 -302.495734 25.542668 BFGS: 251 10:11:45 -302.500138 25.374769 BFGS: 252 10:11:46 -302.502201 25.292460 BFGS: 253 10:11:46 -302.503684 25.225236 BFGS: 254 10:11:46 -302.504490 25.226856 BFGS: 255 10:11:47 -302.505151 25.258187 BFGS: 256 10:11:47 -302.505429 25.291568 BFGS: 257 10:11:48 -302.505555 25.318541 BFGS: 258 10:11:48 -302.505602 25.330314 BFGS: 259 10:11:49 -302.505632 25.345020 BFGS: 260 10:11:50 -302.505644 25.347924 BFGS: 261 10:11:50 -302.505749 25.364698 BFGS: 262 10:11:51 -302.505953 25.384034 BFGS: 263 10:11:51 -302.506560 25.419555 BFGS: 264 10:11:52 -302.508078 25.473368 BFGS: 265 10:11:52 -302.512140 25.560060 BFGS: 266 10:11:53 -302.522747 25.693697 BFGS: 267 10:11:53 -302.550792 25.895458 BFGS: 268 10:11:53 -302.624886 26.180259 BFGS: 269 10:11:54 -302.755832 26.395438 BFGS: 270 10:11:55 -302.964726 26.539096 BFGS: 271 10:11:55 -303.269839 26.621343 BFGS: 272 10:11:56 -303.684309 26.647237 BFGS: 273 10:11:56 -304.221428 26.616501 BFGS: 274 10:11:57 -304.897786 26.530972 BFGS: 275 10:11:57 -305.732199 26.388312 BFGS: 276 10:11:58 -306.756584 26.189703 BFGS: 277 10:11:58 -307.976386 25.921842 BFGS: 278 10:11:59 -309.459165 25.587252 BFGS: 279 10:11:59 -311.214029 25.166688 BFGS: 280 10:11:59 -313.343880 24.672894 BFGS: 281 10:12:00 -315.763992 24.077346 BFGS: 282 10:12:00 -318.455618 23.451584 BFGS: 283 10:12:01 -321.779131 22.503899 BFGS: 284 10:12:01 -324.947642 21.718551 BFGS: 285 10:12:02 -329.118838 19.908485 BFGS: 286 10:12:02 -333.721169 18.416806 BFGS: 287 10:12:03 -337.709394 16.678926 BFGS: 288 10:12:03 -339.862273 15.230565 BFGS: 289 10:12:04 -342.059120 13.971575 BFGS: 290 10:12:04 -343.669579 12.728375 BFGS: 291 10:12:04 -345.544669 11.703636 BFGS: 292 10:12:05 -346.850658 10.571899 BFGS: 293 10:12:05 -348.469197 9.702752 BFGS: 294 10:12:05 -349.573686 8.654312 BFGS: 295 10:12:06 -350.689963 7.957322 BFGS: 296 10:12:07 -351.631544 6.992033 BFGS: 297 10:12:08 -352.442859 6.342131 BFGS: 298 10:12:08 -353.196213 5.443612 BFGS: 299 10:12:09 -353.798392 4.793861 BFGS: 300 10:12:10 -354.340137 3.964976 BFGS: 301 10:12:10 -354.773474 3.271863 BFGS: 302 10:12:11 -355.103121 2.477261 BFGS: 303 10:12:11 -355.352305 1.765805 BFGS: 304 10:12:12 -355.490070 1.008480 BFGS: 305 10:12:13 -355.555387 0.379644 BFGS: 306 10:12:13 -355.559795 0.237135 BFGS: 307 10:12:13 -355.561174 0.158288 BFGS: 308 10:12:14 -355.561754 0.098608 BFGS: 309 10:12:14 -355.562138 0.038232 BFGS: 310 10:12:15 -355.562184 0.023905 BFGS: 311 10:12:15 -355.562198 0.007527 BFGS: 312 10:12:15 -355.562199 0.001340 BFGS: 313 10:12:16 -355.562199 0.000237 BFGS: 314 10:12:16 -355.562199 0.000085 BFGS: 315 10:12:16 -355.562199 0.000005 BFGS: 316 10:12:17 -355.562199 0.000002 BFGS: 317 10:12:17 -355.562199 0.000000 BFGS: 318 10:12:17 -355.562199 0.000000 Minimization converged after 318 steps. Maximum force component: 6.470915214136192e-09 eV/Angstrom Maximum stress component: 2.605819207635604e-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 1.10188541e-31] [7.14135961e-34 5.00000000e-01 1.00209174e-31] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.35575853e-17 5.00000000e-01] [6.16297582e-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] [6.20542100e-37 6.01553554e-01 1.89510045e-01] [0.00000000e+00 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([[4.41656850805571, 2.1411893061487799e-35, 0.0], [9.413136412801097e-35, 4.416568508041415, 0.0], [0.0, 0.0, 9.729117741198122]]) 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] [-2.97026212e-64 -1.39362329e-29 3.83746031e-30] [ 1.18810485e-63 5.57449317e-29 1.91873016e-30] [ 2.97026212e-64 1.39362329e-29 -7.67492063e-30] [ 5.94052425e-64 2.78724658e-29 5.75619047e-30] [ 0.00000000e+00 0.00000000e+00 -2.36004906e-09] [ 2.32051728e-66 1.08876820e-31 2.36004906e-09] [ 0.00000000e+00 0.00000000e+00 -2.36004906e-09] [-1.36096025e-32 -6.59804896e-68 2.36004906e-09] [-4.72429618e-10 -2.29037825e-45 -5.61555449e-10] [ 4.72429618e-10 2.29037825e-45 -5.61555449e-10] [ 4.72429618e-10 2.29037825e-45 5.61555449e-10] [-4.72429618e-10 -2.29037825e-45 5.61555449e-10] [-4.72429618e-10 -2.29037825e-45 -5.61555449e-10] [ 4.72429618e-10 2.29037825e-45 -5.61555449e-10] [ 4.72429618e-10 2.29037825e-45 5.61555449e-10] [-4.72429618e-10 -2.29037825e-45 5.61555449e-10] [ 1.37916139e-43 6.47091521e-09 -1.33608127e-09] [-1.37916139e-43 -6.47091521e-09 -1.33608127e-09] [ 1.37916139e-43 6.47091521e-09 1.33608127e-09] [-1.37916139e-43 -6.47091521e-09 1.33608127e-09] [ 1.37916139e-43 6.47091521e-09 -1.33608127e-09] [-1.37916139e-43 -6.47091521e-09 -1.33608127e-09] [ 1.37916139e-43 6.47091521e-09 1.33608127e-09] [-1.37916139e-43 -6.47091521e-09 1.33608127e-09]] stress = [-3.00737066e-11 -2.60581921e-10 2.11188488e-10 0.00000000e+00 0.00000000e+00 -4.91287582e-45] energy per atom = -12.69864997176937 =============================================== 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.