element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:27 -43.041579 10.0014 BFGS: 1 16:26:27 -42.973474 6.6775 BFGS: 2 16:26:27 -44.099565 2.3863 BFGS: 3 16:26:27 -44.298433 2.2414 BFGS: 4 16:26:27 -44.488449 2.3035 BFGS: 5 16:26:27 -45.206804 1.4717 BFGS: 6 16:26:27 -46.121657 2.0153 BFGS: 7 16:26:27 -47.410194 3.7903 BFGS: 8 16:26:27 -49.111070 6.1030 BFGS: 9 16:26:27 -48.568178 24.8437 BFGS: 10 16:26:27 -52.066361 24.2101 BFGS: 11 16:26:27 -57.881472 9.8522 BFGS: 12 16:26:27 -62.176206 8.2809 BFGS: 13 16:26:27 -62.902969 6.4606 BFGS: 14 16:26:27 -63.365674 4.5401 BFGS: 15 16:26:27 -63.486977 3.0970 BFGS: 16 16:26:27 -63.576378 2.6169 BFGS: 17 16:26:27 -63.657018 1.5582 BFGS: 18 16:26:27 -63.725900 1.4353 BFGS: 19 16:26:27 -63.780454 1.7853 BFGS: 20 16:26:27 -63.826553 2.2783 BFGS: 21 16:26:27 -63.870544 3.0660 BFGS: 22 16:26:27 -63.915381 3.7181 BFGS: 23 16:26:27 -63.961994 4.2809 BFGS: 24 16:26:27 -64.010513 4.7859 BFGS: 25 16:26:27 -64.060806 5.2536 BFGS: 26 16:26:27 -64.112666 5.6981 BFGS: 27 16:26:27 -64.165881 6.1289 BFGS: 28 16:26:27 -64.220260 6.5529 BFGS: 29 16:26:27 -64.275642 6.9748 BFGS: 30 16:26:27 -64.331899 7.3979 BFGS: 31 16:26:27 -64.390054 7.8127 BFGS: 32 16:26:27 -64.450582 8.2338 BFGS: 33 16:26:27 -64.511540 8.6642 BFGS: 34 16:26:27 -64.573124 9.1027 BFGS: 35 16:26:27 -64.635325 9.5499 BFGS: 36 16:26:28 -64.698105 10.0063 BFGS: 37 16:26:28 -64.761424 10.4725 BFGS: 38 16:26:28 -64.825248 10.9489 BFGS: 39 16:26:28 -64.889550 11.4360 BFGS: 40 16:26:28 -64.954304 11.9339 BFGS: 41 16:26:28 -65.019491 12.4430 BFGS: 42 16:26:28 -65.085130 12.9634 BFGS: 43 16:26:28 -65.154475 13.4878 BFGS: 44 16:26:28 -65.226629 14.0125 BFGS: 45 16:26:28 -65.301121 14.5419 BFGS: 46 16:26:28 -65.377612 15.0788 BFGS: 47 16:26:28 -65.455853 15.6256 BFGS: 48 16:26:28 -65.535659 16.1839 BFGS: 49 16:26:28 -65.616891 16.7548 BFGS: 50 16:26:28 -65.699442 17.3396 BFGS: 51 16:26:28 -65.783234 17.9389 BFGS: 52 16:26:28 -65.868201 18.5535 BFGS: 53 16:26:28 -65.954296 19.1840 BFGS: 54 16:26:28 -66.041479 19.8309 BFGS: 55 16:26:28 -66.129723 20.4949 BFGS: 56 16:26:28 -66.219005 21.1761 BFGS: 57 16:26:28 -66.309312 21.8752 BFGS: 58 16:26:28 -66.400757 22.5924 BFGS: 59 16:26:28 -66.493243 23.3311 BFGS: 60 16:26:28 -66.587552 24.0830 BFGS: 61 16:26:28 -66.682265 24.8611 BFGS: 62 16:26:28 -66.777496 25.6617 BFGS: 63 16:26:28 -66.873311 26.4836 BFGS: 64 16:26:28 -66.969749 27.3265 BFGS: 65 16:26:28 -67.066847 28.1902 BFGS: 66 16:26:28 -67.164652 29.0747 BFGS: 67 16:26:28 -67.263226 29.9801 BFGS: 68 16:26:28 -67.362641 30.9060 BFGS: 69 16:26:28 -67.462987 31.8523 BFGS: 70 16:26:28 -67.564369 32.8188 BFGS: 71 16:26:28 -67.666911 33.8051 BFGS: 72 16:26:28 -67.771177 34.8107 BFGS: 73 16:26:28 -67.876723 35.8486 BFGS: 74 16:26:28 -67.986084 36.8883 BFGS: 75 16:26:28 -68.095330 37.9731 BFGS: 76 16:26:28 -68.206141 39.0685 BFGS: 77 16:26:28 -68.318583 40.1779 BFGS: 78 16:26:28 -68.432834 41.3017 BFGS: 79 16:26:28 -68.549125 42.4390 BFGS: 80 16:26:28 -68.667722 43.5884 BFGS: 81 16:26:28 -68.789058 44.7480 BFGS: 82 16:26:28 -68.913588 45.9185 BFGS: 83 16:26:28 -69.041121 47.0931 BFGS: 84 16:26:28 -69.172044 48.2726 BFGS: 85 16:26:28 -69.306733 49.4531 BFGS: 86 16:26:28 -69.445548 50.6308 BFGS: 87 16:26:28 -69.588832 51.8018 BFGS: 88 16:26:28 -69.737202 52.9691 BFGS: 89 16:26:28 -69.890174 54.1189 BFGS: 90 16:26:28 -70.048449 55.2480 BFGS: 91 16:26:29 -70.212216 56.3520 BFGS: 92 16:26:29 -70.381601 57.4259 BFGS: 93 16:26:29 -70.557028 58.4701 BFGS: 94 16:26:29 -70.737295 59.4748 BFGS: 95 16:26:29 -70.922554 60.4395 BFGS: 96 16:26:29 -71.112209 61.3651 BFGS: 97 16:26:29 -71.304647 62.2678 BFGS: 98 16:26:29 -71.510448 62.9634 BFGS: 99 16:26:29 -71.738085 63.3619 BFGS: 100 16:26:29 -71.994373 63.4383 BFGS: 101 16:26:29 -72.286861 63.1302 BFGS: 102 16:26:29 -72.619476 62.4546 BFGS: 103 16:26:29 -72.993420 61.4471 BFGS: 104 16:26:29 -73.411730 60.1136 BFGS: 105 16:26:29 -73.876618 58.4855 BFGS: 106 16:26:29 -74.389653 56.6179 BFGS: 107 16:26:30 -74.946811 54.5825 BFGS: 108 16:26:30 -75.544633 52.4537 BFGS: 109 16:26:30 -76.178584 50.3031 BFGS: 110 16:26:30 -76.843737 48.1927 BFGS: 111 16:26:30 -77.535416 46.1707 BFGS: 112 16:26:30 -78.249687 44.2698 BFGS: 113 16:26:30 -78.983615 42.5085 BFGS: 114 16:26:30 -79.735639 40.8927 BFGS: 115 16:26:30 -80.505830 39.4246 BFGS: 116 16:26:30 -81.294307 38.0891 BFGS: 117 16:26:30 -82.102710 36.8548 BFGS: 118 16:26:30 -82.927965 35.7282 BFGS: 119 16:26:30 -83.770936 34.6915 BFGS: 120 16:26:30 -84.632434 33.7288 BFGS: 121 16:26:30 -85.513923 32.8384 BFGS: 122 16:26:30 -86.417533 31.9864 BFGS: 123 16:26:30 -87.341723 31.1758 BFGS: 124 16:26:30 -88.287219 30.3975 BFGS: 125 16:26:30 -89.254669 29.6445 BFGS: 126 16:26:30 -90.244704 28.9112 BFGS: 127 16:26:30 -91.257968 28.1935 BFGS: 128 16:26:30 -92.295141 27.4876 BFGS: 129 16:26:30 -93.357672 26.7907 BFGS: 130 16:26:30 -94.445418 26.1089 BFGS: 131 16:26:30 -95.560061 25.4254 BFGS: 132 16:26:30 -96.702087 24.7438 BFGS: 133 16:26:30 -97.872416 24.0644 BFGS: 134 16:26:30 -99.072457 23.3805 BFGS: 135 16:26:30 -100.304381 22.7059 BFGS: 136 16:26:30 -101.568576 22.0309 BFGS: 137 16:26:30 -102.866365 21.3568 BFGS: 138 16:26:30 -104.199313 20.6840 BFGS: 139 16:26:30 -105.569125 20.0130 BFGS: 140 16:26:30 -106.977625 19.3440 BFGS: 141 16:26:31 -108.428687 18.6840 BFGS: 142 16:26:31 -109.922052 18.2337 BFGS: 143 16:26:31 -111.462233 19.5563 BFGS: 144 16:26:31 -113.055095 20.8165 BFGS: 145 16:26:31 -114.697476 22.1183 BFGS: 146 16:26:31 -116.391875 23.4624 BFGS: 147 16:26:31 -118.140712 24.8484 BFGS: 148 16:26:31 -119.946662 26.2909 BFGS: 149 16:26:31 -121.812331 27.7544 BFGS: 150 16:26:31 -123.739375 29.2523 BFGS: 151 16:26:31 -125.730497 30.7998 BFGS: 152 16:26:31 -127.788069 32.3842 BFGS: 153 16:26:31 -129.912794 33.9442 BFGS: 154 16:26:31 -132.103703 35.4964 BFGS: 155 16:26:31 -134.363367 37.1243 BFGS: 156 16:26:31 -136.690391 38.6098 BFGS: 157 16:26:31 -139.081060 40.0443 BFGS: 158 16:26:31 -141.533166 41.3554 BFGS: 159 16:26:31 -144.036692 42.5195 BFGS: 160 16:26:31 -146.585436 43.4563 BFGS: 161 16:26:31 -149.167784 44.1387 BFGS: 162 16:26:31 -151.769819 44.4614 BFGS: 163 16:26:31 -154.377493 44.3101 BFGS: 164 16:26:31 -156.969216 43.5523 BFGS: 165 16:26:31 -159.515928 42.0414 BFGS: 166 16:26:31 -161.986829 39.5949 BFGS: 167 16:26:31 -164.344608 36.0164 BFGS: 168 16:26:31 -166.547254 30.9995 BFGS: 169 16:26:31 -168.554503 24.1161 BFGS: 170 16:26:31 -170.181715 16.0544 BFGS: 171 16:26:32 -171.216003 9.8141 BFGS: 172 16:26:32 -171.996876 7.5647 BFGS: 173 16:26:32 -172.677847 7.8339 BFGS: 174 16:26:32 -173.325080 8.1101 BFGS: 175 16:26:32 -173.965527 8.3954 BFGS: 176 16:26:32 -174.608825 8.6913 BFGS: 177 16:26:32 -175.249948 10.5194 BFGS: 178 16:26:32 -175.893701 13.6176 BFGS: 179 16:26:32 -176.536828 16.7971 BFGS: 180 16:26:32 -177.183179 20.0636 BFGS: 181 16:26:32 -177.840707 23.5333 BFGS: 182 16:26:32 -178.505493 27.0407 BFGS: 183 16:26:32 -179.182823 30.6910 BFGS: 184 16:26:32 -179.880130 34.4265 BFGS: 185 16:26:33 -180.593956 38.1880 BFGS: 186 16:26:33 -181.329769 42.0745 BFGS: 187 16:26:33 -182.099054 46.0620 BFGS: 188 16:26:33 -182.914233 50.1250 BFGS: 189 16:26:33 -183.793061 54.3677 BFGS: 190 16:26:33 -184.741666 58.6869 BFGS: 191 16:26:34 -185.728633 62.7580 BFGS: 192 16:26:34 -186.768741 66.5289 BFGS: 193 16:26:34 -187.863615 70.0253 BFGS: 194 16:26:34 -189.030964 73.2602 BFGS: 195 16:26:34 -190.288243 76.1531 BFGS: 196 16:26:34 -191.656924 78.6071 BFGS: 197 16:26:35 -193.156230 80.7303 BFGS: 198 16:26:35 -194.807435 82.4483 BFGS: 199 16:26:35 -196.630244 83.9113 BFGS: 200 16:26:35 -198.628633 84.9654 BFGS: 201 16:26:35 -200.786498 85.8483 BFGS: 202 16:26:35 -203.076586 86.6090 BFGS: 203 16:26:35 -205.447138 87.6340 BFGS: 204 16:26:36 -207.786106 89.4792 BFGS: 205 16:26:36 -210.029246 92.9438 BFGS: 206 16:26:36 -212.176896 98.6982 BFGS: 207 16:26:36 -213.843891 105.2838 BFGS: 208 16:26:36 -215.148268 111.7483 BFGS: 209 16:26:36 -216.273449 117.7774 BFGS: 210 16:26:36 -217.314893 123.4944 BFGS: 211 16:26:36 -218.323747 129.1041 BFGS: 212 16:26:36 -219.329221 134.8452 BFGS: 213 16:26:37 -220.336137 140.7601 BFGS: 214 16:26:37 -221.348221 146.9122 BFGS: 215 16:26:37 -222.367166 153.4215 BFGS: 216 16:26:37 -223.392228 160.2539 BFGS: 217 16:26:37 -224.416781 167.2739 BFGS: 218 16:26:37 -225.444829 174.6531 BFGS: 219 16:26:37 -226.476074 182.3997 BFGS: 220 16:26:37 -227.510866 190.5954 BFGS: 221 16:26:38 -228.547064 199.1999 BFGS: 222 16:26:38 -229.584328 208.2417 BFGS: 223 16:26:38 -230.622492 217.7150 BFGS: 224 16:26:38 -231.661714 227.7084 BFGS: 225 16:26:38 -232.702592 238.1999 BFGS: 226 16:26:38 -233.750027 249.1207 BFGS: 227 16:26:38 -234.788453 260.7537 BFGS: 228 16:26:39 -235.836403 273.0738 BFGS: 229 16:26:39 -236.893986 286.1185 BFGS: 230 16:26:39 -237.963589 299.7888 BFGS: 231 16:26:39 -239.062522 314.1590 BFGS: 232 16:26:39 -240.212076 329.2285 BFGS: 233 16:26:40 -241.409911 344.5771 BFGS: 234 16:26:40 -242.713933 360.5601 BFGS: 235 16:26:40 -244.073916 376.3588 BFGS: 236 16:26:40 -245.627519 393.5300 BFGS: 237 16:26:40 -247.228663 408.6980 BFGS: 238 16:26:40 -249.023458 424.5528 BFGS: 239 16:26:41 -250.956850 438.3611 BFGS: 240 16:26:41 -252.987102 450.5526 BFGS: 241 16:26:41 -255.197681 459.8707 BFGS: 242 16:26:41 -257.676052 465.1225 BFGS: 243 16:26:41 -260.471345 465.6295 BFGS: 244 16:26:41 -264.137100 462.4950 BFGS: 245 16:26:41 -268.003248 451.0539 BFGS: 246 16:26:41 -275.082376 444.0733 BFGS: 247 16:26:42 -282.871837 412.1285 BFGS: 248 16:26:42 -295.724321 357.9676 BFGS: 249 16:26:42 -312.238851 295.2543 BFGS: 250 16:26:42 -324.728577 251.2268 BFGS: 251 16:26:42 -335.090308 218.4420 BFGS: 252 16:26:43 -344.128538 192.7763 BFGS: 253 16:26:43 -352.268711 172.1350 BFGS: 254 16:26:43 -359.813852 155.0390 BFGS: 255 16:26:43 -366.812763 141.1074 BFGS: 256 16:26:43 -373.029492 130.5159 BFGS: 257 16:26:44 -378.504575 122.8882 BFGS: 258 16:26:44 -383.244924 117.8048 BFGS: 259 16:26:44 -387.267098 114.7099 BFGS: 260 16:26:44 -390.757229 111.1119 BFGS: 261 16:26:45 -394.437523 99.7404 BFGS: 262 16:26:45 -398.404717 74.7429 BFGS: 263 16:26:45 -400.811419 47.0548 BFGS: 264 16:26:45 -401.982251 25.0568 BFGS: 265 16:26:45 -402.548677 11.8170 BFGS: 266 16:26:46 -402.895003 6.5881 BFGS: 267 16:26:46 -403.180874 5.3993 BFGS: 268 16:26:46 -403.707812 9.2977 BFGS: 269 16:26:46 -403.917265 11.4825 BFGS: 270 16:26:46 -404.214250 16.7742 BFGS: 271 16:26:47 -404.318826 17.0571 BFGS: 272 16:26:47 -404.884645 20.6805 BFGS: 273 16:26:47 -405.474631 30.3154 BFGS: 274 16:26:47 -406.195252 37.1848 BFGS: 275 16:26:47 -408.092387 42.7753 BFGS: 276 16:26:48 -410.631742 46.0314 BFGS: 277 16:26:48 -414.248121 47.8787 BFGS: 278 16:26:48 -418.622738 48.7701 BFGS: 279 16:26:48 -423.591519 48.3654 BFGS: 280 16:26:48 -429.732304 48.0336 BFGS: 281 16:26:49 -434.304025 45.8219 BFGS: 282 16:26:49 -437.281988 42.2714 BFGS: 283 16:26:49 -445.459560 39.7124 BFGS: 284 16:26:49 -452.174343 35.9985 BFGS: 285 16:26:49 -459.142379 31.4855 BFGS: 286 16:26:50 -465.488971 26.1785 BFGS: 287 16:26:50 -471.306490 25.2146 BFGS: 288 16:26:50 -475.933651 26.8766 BFGS: 289 16:26:50 -477.398903 35.7918 BFGS: 290 16:26:50 -477.779523 32.3766 BFGS: 291 16:26:51 -478.284890 30.5634 BFGS: 292 16:26:51 -479.668216 26.9427 BFGS: 293 16:26:51 -481.042046 23.9406 BFGS: 294 16:26:51 -482.372063 21.3093 BFGS: 295 16:26:52 -483.598877 20.9087 BFGS: 296 16:26:52 -484.660178 18.6347 BFGS: 297 16:26:52 -485.435778 15.6102 BFGS: 298 16:26:52 -485.906543 15.3308 BFGS: 299 16:26:52 -486.068986 16.3893 BFGS: 300 16:26:53 -486.123692 17.3997 BFGS: 301 16:26:53 -486.143552 17.6133 BFGS: 302 16:26:53 -486.258667 18.2988 BFGS: 303 16:26:53 -486.464372 18.7834 BFGS: 304 16:26:54 -487.019848 18.8061 BFGS: 305 16:26:54 -487.975438 17.1571 BFGS: 306 16:26:54 -489.302549 12.7485 BFGS: 307 16:26:54 -490.516639 6.1308 BFGS: 308 16:26:55 -490.850917 4.0561 BFGS: 309 16:26:55 -491.057922 4.3775 BFGS: 310 16:26:55 -491.172005 1.7560 BFGS: 311 16:26:55 -491.189896 0.7149 BFGS: 312 16:26:55 -491.194458 0.0718 BFGS: 313 16:26:56 -491.194479 0.0150 BFGS: 314 16:26:56 -491.194480 0.0033 BFGS: 315 16:26:56 -491.194480 0.0002 BFGS: 316 16:26:56 -491.194480 0.0000 BFGS: 317 16:26:57 -491.194480 0.0000 BFGS: 318 16:26:57 -491.194480 0.0000 BFGS: 319 16:26:57 -491.194480 0.0000 Minimization converged after 319 steps. Maximum force component: 3.0174537816313185e-09 eV/Angstrom Maximum stress component: 9.339377166034473e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.75 0.25 ] [0. 0.25 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.75 ] [0.33333333 0.75 0.25 ] [0.66666667 0.25 0.75 ] [0.66666667 0.75 0.25 ] [0.33333333 0.25 0.75 ] [0.83333333 0.25 0.25 ] [0.16666667 0.75 0.75 ] [0.16666667 0.25 0.25 ] [0.83333333 0.75 0.75 ]] cellpar = Cell([[6.408510600551739, 7.076205674490508e-36, 0.0], [-2.887752049840144e-35, 1.3435204852570615, 0.0], [0.0, 0.0, 2.1361702001788188]]) forces = [[ 2.02216939e-29 -8.60948415e-10 0.00000000e+00] [-1.85051555e-44 8.60948415e-10 0.00000000e+00] [ 1.85051555e-44 -8.60948415e-10 2.69622585e-29] [-1.85051555e-44 8.60948415e-10 -2.69622585e-29] [ 3.01745378e-09 -4.87616039e-10 -2.69622585e-29] [-3.01745378e-09 4.87616039e-10 2.69622585e-29] [-3.01745378e-09 -4.87616039e-10 0.00000000e+00] [ 3.01745378e-09 4.87616039e-10 0.00000000e+00] [ 3.01745378e-09 -4.87616039e-10 0.00000000e+00] [-3.01745378e-09 4.87616039e-10 0.00000000e+00] [-3.01745378e-09 -4.87616039e-10 -2.69622585e-29] [ 3.01745378e-09 4.87616039e-10 2.69622585e-29]] stress = [ 3.00754108e-10 -4.06198798e-10 -9.33937717e-10 0.00000000e+00 0.00000000e+00 6.84811697e-45] energy per atom = -40.93287334955009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.