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 09:38:57 -43.041579 10.001356 BFGS: 1 09:38:57 -42.973474 6.677466 BFGS: 2 09:38:57 -44.099565 2.386265 BFGS: 3 09:38:57 -44.298433 2.241375 BFGS: 4 09:38:57 -44.488449 2.303498 BFGS: 5 09:38:57 -45.206804 1.471701 BFGS: 6 09:38:57 -46.121657 2.015329 BFGS: 7 09:38:57 -47.410194 3.790261 BFGS: 8 09:38:57 -49.111070 6.103034 BFGS: 9 09:38:57 -48.568178 24.843665 BFGS: 10 09:38:57 -52.066361 24.210053 BFGS: 11 09:38:57 -57.881472 9.852193 BFGS: 12 09:38:57 -62.176206 8.280895 BFGS: 13 09:38:57 -62.902969 6.460625 BFGS: 14 09:38:57 -63.365674 4.540055 BFGS: 15 09:38:57 -63.486977 3.097034 BFGS: 16 09:38:57 -63.576378 2.616945 BFGS: 17 09:38:57 -63.657018 1.558210 BFGS: 18 09:38:57 -63.725900 1.435326 BFGS: 19 09:38:57 -63.780454 1.785264 BFGS: 20 09:38:57 -63.826553 2.278345 BFGS: 21 09:38:57 -63.870544 3.065998 BFGS: 22 09:38:57 -63.915381 3.718082 BFGS: 23 09:38:57 -63.961994 4.280941 BFGS: 24 09:38:57 -64.010513 4.785868 BFGS: 25 09:38:57 -64.060806 5.253591 BFGS: 26 09:38:57 -64.112666 5.698074 BFGS: 27 09:38:57 -64.165881 6.128946 BFGS: 28 09:38:57 -64.220260 6.552949 BFGS: 29 09:38:57 -64.275642 6.974834 BFGS: 30 09:38:57 -64.331899 7.397947 BFGS: 31 09:38:57 -64.390054 7.812680 BFGS: 32 09:38:57 -64.450582 8.233779 BFGS: 33 09:38:57 -64.511540 8.664179 BFGS: 34 09:38:58 -64.573124 9.102723 BFGS: 35 09:38:58 -64.635325 9.549886 BFGS: 36 09:38:58 -64.698105 10.006296 BFGS: 37 09:38:58 -64.761424 10.472498 BFGS: 38 09:38:58 -64.825248 10.948933 BFGS: 39 09:38:58 -64.889550 11.435968 BFGS: 40 09:38:58 -64.954304 11.933903 BFGS: 41 09:38:58 -65.019491 12.442993 BFGS: 42 09:38:58 -65.085130 12.963447 BFGS: 43 09:38:58 -65.154475 13.487834 BFGS: 44 09:38:58 -65.226629 14.012510 BFGS: 45 09:38:58 -65.301121 14.541854 BFGS: 46 09:38:58 -65.377612 15.078832 BFGS: 47 09:38:58 -65.455853 15.625620 BFGS: 48 09:38:58 -65.535659 16.183862 BFGS: 49 09:38:58 -65.616891 16.754834 BFGS: 50 09:38:58 -65.699442 17.339554 BFGS: 51 09:38:58 -65.783234 17.938861 BFGS: 52 09:38:58 -65.868201 18.553464 BFGS: 53 09:38:58 -65.954296 19.183979 BFGS: 54 09:38:58 -66.041479 19.830948 BFGS: 55 09:38:58 -66.129723 20.494855 BFGS: 56 09:38:58 -66.219005 21.176140 BFGS: 57 09:38:58 -66.309312 21.875201 BFGS: 58 09:38:58 -66.400757 22.592399 BFGS: 59 09:38:58 -66.493243 23.331089 BFGS: 60 09:38:58 -66.587552 24.082979 BFGS: 61 09:38:58 -66.682265 24.861056 BFGS: 62 09:38:58 -66.777496 25.661708 BFGS: 63 09:38:58 -66.873311 26.483613 BFGS: 64 09:38:58 -66.969749 27.326462 BFGS: 65 09:38:58 -67.066847 28.190187 BFGS: 66 09:38:58 -67.164652 29.074743 BFGS: 67 09:38:58 -67.263226 29.980052 BFGS: 68 09:38:58 -67.362641 30.905979 BFGS: 69 09:38:58 -67.462987 31.852324 BFGS: 70 09:38:58 -67.564369 32.818809 BFGS: 71 09:38:58 -67.666911 33.805078 BFGS: 72 09:38:58 -67.771177 34.810684 BFGS: 73 09:38:58 -67.876723 35.848598 BFGS: 74 09:38:59 -67.986084 36.888261 BFGS: 75 09:38:59 -68.095330 37.973103 BFGS: 76 09:38:59 -68.206141 39.068527 BFGS: 77 09:38:59 -68.318583 40.177918 BFGS: 78 09:38:59 -68.432834 41.301679 BFGS: 79 09:38:59 -68.549125 42.438978 BFGS: 80 09:38:59 -68.667722 43.588373 BFGS: 81 09:38:59 -68.789058 44.748048 BFGS: 82 09:38:59 -68.913588 45.918456 BFGS: 83 09:38:59 -69.041121 47.093111 BFGS: 84 09:38:59 -69.172044 48.272633 BFGS: 85 09:38:59 -69.306733 49.453103 BFGS: 86 09:39:00 -69.445548 50.630772 BFGS: 87 09:39:00 -69.588832 51.801781 BFGS: 88 09:39:00 -69.737202 52.969070 BFGS: 89 09:39:00 -69.890174 54.118878 BFGS: 90 09:39:00 -70.048449 55.248020 BFGS: 91 09:39:00 -70.212216 56.351987 BFGS: 92 09:39:01 -70.381601 57.425914 BFGS: 93 09:39:01 -70.557028 58.470088 BFGS: 94 09:39:01 -70.737295 59.474752 BFGS: 95 09:39:01 -70.922554 60.439526 BFGS: 96 09:39:02 -71.112209 61.365111 BFGS: 97 09:39:02 -71.304647 62.267761 BFGS: 98 09:39:02 -71.510448 62.963350 BFGS: 99 09:39:02 -71.738085 63.361921 BFGS: 100 09:39:02 -71.994373 63.438319 BFGS: 101 09:39:02 -72.286861 63.130250 BFGS: 102 09:39:03 -72.619476 62.454622 BFGS: 103 09:39:03 -72.993420 61.447055 BFGS: 104 09:39:03 -73.411730 60.113572 BFGS: 105 09:39:03 -73.876618 58.485494 BFGS: 106 09:39:03 -74.389653 56.617855 BFGS: 107 09:39:03 -74.946811 54.582534 BFGS: 108 09:39:03 -75.544633 52.453720 BFGS: 109 09:39:03 -76.178584 50.303099 BFGS: 110 09:39:03 -76.843737 48.192693 BFGS: 111 09:39:03 -77.535416 46.170650 BFGS: 112 09:39:04 -78.249687 44.269824 BFGS: 113 09:39:04 -78.983615 42.508534 BFGS: 114 09:39:04 -79.735639 40.892705 BFGS: 115 09:39:04 -80.505830 39.424562 BFGS: 116 09:39:04 -81.294307 38.089086 BFGS: 117 09:39:04 -82.102710 36.854780 BFGS: 118 09:39:04 -82.927965 35.728243 BFGS: 119 09:39:04 -83.770936 34.691495 BFGS: 120 09:39:04 -84.632434 33.728839 BFGS: 121 09:39:04 -85.513923 32.838437 BFGS: 122 09:39:04 -86.417533 31.986439 BFGS: 123 09:39:05 -87.341723 31.175846 BFGS: 124 09:39:05 -88.287219 30.397502 BFGS: 125 09:39:05 -89.254669 29.644453 BFGS: 126 09:39:06 -90.244704 28.911234 BFGS: 127 09:39:06 -91.257968 28.193461 BFGS: 128 09:39:06 -92.295141 27.487586 BFGS: 129 09:39:07 -93.357672 26.790744 BFGS: 130 09:39:07 -94.445418 26.108931 BFGS: 131 09:39:07 -95.560061 25.425397 BFGS: 132 09:39:07 -96.702087 24.743809 BFGS: 133 09:39:08 -97.872416 24.064418 BFGS: 134 09:39:08 -99.072457 23.380503 BFGS: 135 09:39:08 -100.304381 22.705913 BFGS: 136 09:39:09 -101.568576 22.030891 BFGS: 137 09:39:09 -102.866365 21.356810 BFGS: 138 09:39:09 -104.199313 20.684049 BFGS: 139 09:39:10 -105.569125 20.012967 BFGS: 140 09:39:10 -106.977625 19.344035 BFGS: 141 09:39:10 -108.428687 18.684013 BFGS: 142 09:39:10 -109.922052 18.233708 BFGS: 143 09:39:11 -111.462233 19.556257 BFGS: 144 09:39:11 -113.055095 20.816531 BFGS: 145 09:39:12 -114.697476 22.118275 BFGS: 146 09:39:12 -116.391875 23.462426 BFGS: 147 09:39:12 -118.140712 24.848358 BFGS: 148 09:39:13 -119.946662 26.290915 BFGS: 149 09:39:13 -121.812331 27.754360 BFGS: 150 09:39:14 -123.739375 29.252273 BFGS: 151 09:39:14 -125.730497 30.799765 BFGS: 152 09:39:14 -127.788069 32.384235 BFGS: 153 09:39:15 -129.912794 33.944190 BFGS: 154 09:39:15 -132.103703 35.496361 BFGS: 155 09:39:15 -134.363367 37.124329 BFGS: 156 09:39:16 -136.690391 38.609834 BFGS: 157 09:39:16 -139.081060 40.044328 BFGS: 158 09:39:17 -141.533166 41.355427 BFGS: 159 09:39:17 -144.036692 42.519472 BFGS: 160 09:39:17 -146.585436 43.456319 BFGS: 161 09:39:18 -149.167784 44.138691 BFGS: 162 09:39:18 -151.769819 44.461425 BFGS: 163 09:39:19 -154.377493 44.310131 BFGS: 164 09:39:20 -156.969216 43.552327 BFGS: 165 09:39:20 -159.515928 42.041427 BFGS: 166 09:39:20 -161.986829 39.594884 BFGS: 167 09:39:20 -164.344608 36.016438 BFGS: 168 09:39:20 -166.547254 30.999485 BFGS: 169 09:39:20 -168.554503 24.116086 BFGS: 170 09:39:20 -170.181715 16.054429 BFGS: 171 09:39:21 -171.216003 9.814134 BFGS: 172 09:39:21 -171.996876 7.564673 BFGS: 173 09:39:21 -172.677847 7.833862 BFGS: 174 09:39:21 -173.325080 8.110084 BFGS: 175 09:39:21 -173.965527 8.395352 BFGS: 176 09:39:21 -174.608825 8.691274 BFGS: 177 09:39:21 -175.249948 10.519410 BFGS: 178 09:39:21 -175.893701 13.617637 BFGS: 179 09:39:21 -176.536828 16.797130 BFGS: 180 09:39:21 -177.183179 20.063628 BFGS: 181 09:39:21 -177.840707 23.533320 BFGS: 182 09:39:22 -178.505493 27.040688 BFGS: 183 09:39:23 -179.182823 30.691046 BFGS: 184 09:39:23 -179.880130 34.426469 BFGS: 185 09:39:23 -180.593956 38.188013 BFGS: 186 09:39:24 -181.329769 42.074515 BFGS: 187 09:39:25 -182.099054 46.062027 BFGS: 188 09:39:25 -182.914233 50.125034 BFGS: 189 09:39:26 -183.793061 54.367696 BFGS: 190 09:39:26 -184.741666 58.686909 BFGS: 191 09:39:27 -185.728633 62.758046 BFGS: 192 09:39:27 -186.768741 66.528924 BFGS: 193 09:39:28 -187.863615 70.025342 BFGS: 194 09:39:28 -189.030964 73.260200 BFGS: 195 09:39:28 -190.288243 76.153056 BFGS: 196 09:39:29 -191.656924 78.607052 BFGS: 197 09:39:29 -193.156230 80.730268 BFGS: 198 09:39:30 -194.807435 82.448260 BFGS: 199 09:39:31 -196.630244 83.911305 BFGS: 200 09:39:31 -198.628633 84.965351 BFGS: 201 09:39:32 -200.786498 85.848306 BFGS: 202 09:39:32 -203.076586 86.609018 BFGS: 203 09:39:33 -205.447138 87.633991 BFGS: 204 09:39:33 -207.786106 89.479194 BFGS: 205 09:39:34 -210.029246 92.943804 BFGS: 206 09:39:34 -212.176896 98.698205 BFGS: 207 09:39:35 -213.843891 105.283820 BFGS: 208 09:39:36 -215.148268 111.748273 BFGS: 209 09:39:36 -216.273449 117.777417 BFGS: 210 09:39:37 -217.314893 123.494386 BFGS: 211 09:39:37 -218.323747 129.104077 BFGS: 212 09:39:38 -219.329221 134.845196 BFGS: 213 09:39:38 -220.336137 140.760087 BFGS: 214 09:39:39 -221.348221 146.912189 BFGS: 215 09:39:39 -222.367166 153.421511 BFGS: 216 09:39:40 -223.392228 160.253927 BFGS: 217 09:39:40 -224.416781 167.273923 BFGS: 218 09:39:41 -225.444829 174.653136 BFGS: 219 09:39:41 -226.476074 182.399659 BFGS: 220 09:39:42 -227.510866 190.595372 BFGS: 221 09:39:42 -228.547064 199.199891 BFGS: 222 09:39:43 -229.584328 208.241658 BFGS: 223 09:39:43 -230.622492 217.714996 BFGS: 224 09:39:44 -231.661714 227.708353 BFGS: 225 09:39:44 -232.702592 238.199851 BFGS: 226 09:39:45 -233.750027 249.120672 BFGS: 227 09:39:45 -234.788453 260.753716 BFGS: 228 09:39:46 -235.836403 273.073783 BFGS: 229 09:39:46 -236.893986 286.118494 BFGS: 230 09:39:47 -237.963589 299.788831 BFGS: 231 09:39:47 -239.062522 314.158982 BFGS: 232 09:39:48 -240.212076 329.228513 BFGS: 233 09:39:48 -241.409911 344.577120 BFGS: 234 09:39:49 -242.713933 360.560082 BFGS: 235 09:39:49 -244.073916 376.358770 BFGS: 236 09:39:50 -245.627519 393.529958 BFGS: 237 09:39:50 -247.228663 408.697986 BFGS: 238 09:39:51 -249.023458 424.552824 BFGS: 239 09:39:51 -250.956850 438.361086 BFGS: 240 09:39:52 -252.987102 450.552635 BFGS: 241 09:39:52 -255.197681 459.870661 BFGS: 242 09:39:53 -257.676052 465.122529 BFGS: 243 09:39:53 -260.471345 465.629490 BFGS: 244 09:39:53 -264.137100 462.495044 BFGS: 245 09:39:54 -268.003248 451.053886 BFGS: 246 09:39:55 -275.082376 444.073335 BFGS: 247 09:39:55 -282.871837 412.128535 BFGS: 248 09:39:56 -295.724321 357.967623 BFGS: 249 09:39:57 -312.238851 295.254320 BFGS: 250 09:39:58 -324.728577 251.226811 BFGS: 251 09:39:59 -335.090308 218.441999 BFGS: 252 09:39:59 -344.128538 192.776320 BFGS: 253 09:40:00 -352.268711 172.135047 BFGS: 254 09:40:01 -359.813852 155.038970 BFGS: 255 09:40:01 -366.812763 141.107409 BFGS: 256 09:40:01 -373.029492 130.515920 BFGS: 257 09:40:01 -378.504575 122.888183 BFGS: 258 09:40:01 -383.244924 117.804826 BFGS: 259 09:40:01 -387.267098 114.709922 BFGS: 260 09:40:02 -390.757229 111.111856 BFGS: 261 09:40:02 -394.437523 99.740366 BFGS: 262 09:40:03 -398.404717 74.742933 BFGS: 263 09:40:03 -400.811419 47.054818 BFGS: 264 09:40:05 -401.982251 25.056837 BFGS: 265 09:40:05 -402.548677 11.816981 BFGS: 266 09:40:06 -402.895003 6.588096 BFGS: 267 09:40:07 -403.180874 5.399286 BFGS: 268 09:40:07 -403.707812 9.297718 BFGS: 269 09:40:08 -403.917265 11.482474 BFGS: 270 09:40:09 -404.214250 16.774217 BFGS: 271 09:40:09 -404.318826 17.057093 BFGS: 272 09:40:10 -404.884645 20.680494 BFGS: 273 09:40:11 -405.474631 30.315407 BFGS: 274 09:40:12 -406.195252 37.184819 BFGS: 275 09:40:12 -408.092387 42.775346 BFGS: 276 09:40:13 -410.631742 46.031402 BFGS: 277 09:40:14 -414.248121 47.878660 BFGS: 278 09:40:16 -418.622738 48.770078 BFGS: 279 09:40:16 -423.591519 48.365395 BFGS: 280 09:40:17 -429.732304 48.033550 BFGS: 281 09:40:18 -434.304025 45.821852 BFGS: 282 09:40:19 -437.281988 42.271373 BFGS: 283 09:40:20 -445.459560 39.712362 BFGS: 284 09:40:20 -452.174343 35.998523 BFGS: 285 09:40:21 -459.142379 31.485499 BFGS: 286 09:40:21 -465.488971 26.178461 BFGS: 287 09:40:22 -471.306490 25.214561 BFGS: 288 09:40:23 -475.933651 26.876609 BFGS: 289 09:40:24 -477.398903 35.791820 BFGS: 290 09:40:24 -477.779523 32.376627 BFGS: 291 09:40:24 -478.284890 30.563396 BFGS: 292 09:40:25 -479.668216 26.942669 BFGS: 293 09:40:25 -481.042046 23.940637 BFGS: 294 09:40:26 -482.372063 21.309327 BFGS: 295 09:40:27 -483.598877 20.908726 BFGS: 296 09:40:27 -484.660178 18.634687 BFGS: 297 09:40:28 -485.435778 15.610242 BFGS: 298 09:40:29 -485.906543 15.330834 BFGS: 299 09:40:30 -486.068986 16.389329 BFGS: 300 09:40:30 -486.123692 17.399716 BFGS: 301 09:40:31 -486.143552 17.613274 BFGS: 302 09:40:32 -486.258667 18.298801 BFGS: 303 09:40:33 -486.464372 18.783368 BFGS: 304 09:40:34 -487.019848 18.806050 BFGS: 305 09:40:35 -487.975438 17.157098 BFGS: 306 09:40:35 -489.302549 12.748528 BFGS: 307 09:40:36 -490.516639 6.130842 BFGS: 308 09:40:36 -490.850917 4.056109 BFGS: 309 09:40:37 -491.057922 4.377463 BFGS: 310 09:40:38 -491.172005 1.755964 BFGS: 311 09:40:38 -491.189896 0.714865 BFGS: 312 09:40:39 -491.194458 0.071790 BFGS: 313 09:40:40 -491.194479 0.014999 BFGS: 314 09:40:40 -491.194480 0.003305 BFGS: 315 09:40:41 -491.194480 0.000195 BFGS: 316 09:40:42 -491.194480 0.000015 BFGS: 317 09:40:42 -491.194480 0.000002 BFGS: 318 09:40:43 -491.194480 0.000000 BFGS: 319 09:40:44 -491.194480 0.000000 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.