element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 13:26:25 151.826780 381.108693 BFGS: 1 13:26:26 38.051537 186.415903 BFGS: 2 13:26:26 10.276646 137.012563 BFGS: 3 13:26:26 -6.410081 106.214820 BFGS: 4 13:26:26 -17.337379 85.219566 BFGS: 5 13:26:26 -25.436346 68.941558 BFGS: 6 13:26:26 -33.148099 52.531861 BFGS: 7 13:26:26 -40.569534 35.236918 BFGS: 8 13:26:26 -45.735580 21.233091 BFGS: 9 13:26:26 -48.847175 10.298445 BFGS: 10 13:26:26 -50.166730 2.168976 BFGS: 11 13:26:26 -50.295293 1.020357 BFGS: 12 13:26:26 -50.346854 1.266155 BFGS: 13 13:26:26 -50.459689 1.678726 BFGS: 14 13:26:26 -50.576507 1.977758 BFGS: 15 13:26:26 -50.692049 2.249094 BFGS: 16 13:26:26 -50.807208 2.506317 BFGS: 17 13:26:26 -50.922477 2.752497 BFGS: 18 13:26:26 -51.037899 3.020452 BFGS: 19 13:26:26 -51.154880 3.314227 BFGS: 20 13:26:26 -51.274197 3.585153 BFGS: 21 13:26:26 -51.396632 3.833303 BFGS: 22 13:26:26 -51.522950 4.059902 BFGS: 23 13:26:26 -51.654143 4.265371 BFGS: 24 13:26:26 -51.791193 4.450296 BFGS: 25 13:26:26 -51.935537 4.610272 BFGS: 26 13:26:26 -52.087859 4.755803 BFGS: 27 13:26:26 -52.248904 4.889524 BFGS: 28 13:26:26 -52.420235 4.999797 BFGS: 29 13:26:26 -52.601757 5.094195 BFGS: 30 13:26:26 -52.794194 5.173708 BFGS: 31 13:26:26 -52.998237 5.239282 BFGS: 32 13:26:26 -53.214557 5.291807 BFGS: 33 13:26:26 -53.443813 5.387204 BFGS: 34 13:26:26 -53.686663 5.494625 BFGS: 35 13:26:26 -53.943769 5.598602 BFGS: 36 13:26:26 -54.215804 5.699505 BFGS: 37 13:26:26 -54.504159 5.798912 BFGS: 38 13:26:26 -54.811016 5.916278 BFGS: 39 13:26:26 -55.136446 6.010792 BFGS: 40 13:26:26 -55.480027 6.103493 BFGS: 41 13:26:26 -55.842573 6.194645 BFGS: 42 13:26:26 -56.224930 6.284506 BFGS: 43 13:26:26 -56.627975 6.373328 BFGS: 44 13:26:26 -57.052619 6.461359 BFGS: 45 13:26:26 -57.499801 6.548850 BFGS: 46 13:26:26 -57.970818 6.642444 BFGS: 47 13:26:26 -58.467043 6.729376 BFGS: 48 13:26:26 -58.988734 6.816566 BFGS: 49 13:26:26 -59.537267 6.906811 BFGS: 50 13:26:26 -60.112718 6.995189 BFGS: 51 13:26:26 -60.717840 7.087282 BFGS: 52 13:26:26 -61.349831 7.177558 BFGS: 53 13:26:27 -62.012430 7.269543 BFGS: 54 13:26:27 -62.707283 7.374317 BFGS: 55 13:26:27 -63.434035 7.470356 BFGS: 56 13:26:27 -64.194537 7.569030 BFGS: 57 13:26:27 -64.989813 7.670647 BFGS: 58 13:26:27 -65.821313 7.786015 BFGS: 59 13:26:27 -66.689708 7.898876 BFGS: 60 13:26:27 -67.598193 8.191830 BFGS: 61 13:26:27 -68.545315 8.498337 BFGS: 62 13:26:27 -69.531937 8.818406 BFGS: 63 13:26:27 -70.559371 9.152478 BFGS: 64 13:26:27 -71.629245 9.499481 BFGS: 65 13:26:27 -72.740778 9.859399 BFGS: 66 13:26:27 -73.894626 10.231780 BFGS: 67 13:26:27 -75.091359 10.616031 BFGS: 68 13:26:27 -76.331573 11.013812 BFGS: 69 13:26:27 -77.620378 11.420596 BFGS: 70 13:26:27 -78.952701 11.836288 BFGS: 71 13:26:27 -80.328699 12.259585 BFGS: 72 13:26:27 -81.752018 12.742447 BFGS: 73 13:26:27 -83.216442 13.176019 BFGS: 74 13:26:28 -84.724412 13.612368 BFGS: 75 13:26:28 -86.278021 14.054339 BFGS: 76 13:26:28 -87.875089 14.488829 BFGS: 77 13:26:28 -89.511554 14.921575 BFGS: 78 13:26:28 -91.189569 15.340320 BFGS: 79 13:26:28 -92.900691 15.744101 BFGS: 80 13:26:28 -94.642200 16.128443 BFGS: 81 13:26:28 -96.412623 16.488051 BFGS: 82 13:26:28 -98.206100 16.868079 BFGS: 83 13:26:28 -100.011389 17.163776 BFGS: 84 13:26:28 -101.830344 17.410109 BFGS: 85 13:26:28 -103.652217 17.619021 BFGS: 86 13:26:28 -105.472365 17.752259 BFGS: 87 13:26:28 -107.271711 17.816319 BFGS: 88 13:26:29 -109.031068 17.805043 BFGS: 89 13:26:29 -110.747195 17.712877 BFGS: 90 13:26:29 -112.418097 17.534830 BFGS: 91 13:26:29 -114.046403 17.323036 BFGS: 92 13:26:29 -115.616751 16.956794 BFGS: 93 13:26:29 -117.128585 16.489403 BFGS: 94 13:26:29 -118.580185 15.969255 BFGS: 95 13:26:29 -119.962590 15.300759 BFGS: 96 13:26:29 -121.284560 14.533991 BFGS: 97 13:26:29 -122.554202 13.679139 BFGS: 98 13:26:29 -123.780466 12.800934 BFGS: 99 13:26:29 -124.974975 11.810474 BFGS: 100 13:26:30 -126.160975 10.752146 BFGS: 101 13:26:30 -127.357420 9.641416 BFGS: 102 13:26:30 -128.577988 8.462729 BFGS: 103 13:26:30 -129.796689 7.146849 BFGS: 104 13:26:30 -131.026956 5.645513 BFGS: 105 13:26:30 -132.278577 5.630020 BFGS: 106 13:26:30 -133.573462 6.856223 BFGS: 107 13:26:30 -134.933307 8.349674 BFGS: 108 13:26:30 -136.393759 10.136186 BFGS: 109 13:26:30 -137.737540 11.892691 BFGS: 110 13:26:30 -138.959689 13.529943 BFGS: 111 13:26:30 -140.107257 15.061809 BFGS: 112 13:26:30 -141.218120 16.512415 BFGS: 113 13:26:30 -142.310882 17.883015 BFGS: 114 13:26:30 -143.370266 19.122443 BFGS: 115 13:26:31 -144.380425 20.170308 BFGS: 116 13:26:31 -145.900211 24.864260 BFGS: 117 13:26:31 -146.931351 28.142332 BFGS: 118 13:26:31 -147.781743 30.887700 BFGS: 119 13:26:31 -148.501836 32.921322 BFGS: 120 13:26:31 -149.165164 34.305092 BFGS: 121 13:26:31 -149.777102 35.138621 BFGS: 122 13:26:31 -150.324572 35.561951 BFGS: 123 13:26:31 -150.836873 35.812012 BFGS: 124 13:26:31 -151.327523 36.033631 BFGS: 125 13:26:31 -151.807235 36.272119 BFGS: 126 13:26:32 -152.287923 36.501959 BFGS: 127 13:26:32 -152.776649 36.663232 BFGS: 128 13:26:32 -153.282132 36.705229 BFGS: 129 13:26:32 -153.813545 36.533376 BFGS: 130 13:26:32 -154.348350 36.334641 BFGS: 131 13:26:32 -154.884881 36.119983 BFGS: 132 13:26:32 -155.435704 35.837048 BFGS: 133 13:26:32 -156.029885 35.350886 BFGS: 134 13:26:32 -156.657888 34.603327 BFGS: 135 13:26:32 -157.302631 33.731628 BFGS: 136 13:26:33 -157.953385 32.943088 BFGS: 137 13:26:33 -158.601928 32.119262 BFGS: 138 13:26:33 -159.256727 33.426442 BFGS: 139 13:26:33 -159.908449 34.894951 BFGS: 140 13:26:33 -160.553700 36.319517 BFGS: 141 13:26:33 -161.190666 37.607630 BFGS: 142 13:26:33 -161.821353 38.718489 BFGS: 143 13:26:33 -162.447372 39.613389 BFGS: 144 13:26:34 -163.081085 40.213467 BFGS: 145 13:26:34 -163.748554 40.667374 BFGS: 146 13:26:34 -164.458675 40.955621 BFGS: 147 13:26:34 -165.219176 41.159242 BFGS: 148 13:26:34 -166.033023 41.223189 BFGS: 149 13:26:34 -166.903357 41.087114 BFGS: 150 13:26:34 -167.835935 40.819926 BFGS: 151 13:26:34 -168.833592 40.655823 BFGS: 152 13:26:35 -169.900445 41.903562 BFGS: 153 13:26:35 -171.040533 43.064295 BFGS: 154 13:26:35 -172.256339 44.138640 BFGS: 155 13:26:35 -173.549224 45.115093 BFGS: 156 13:26:35 -174.920152 45.995837 BFGS: 157 13:26:35 -176.369954 46.780317 BFGS: 158 13:26:35 -177.899791 47.469230 BFGS: 159 13:26:35 -179.510682 48.061283 BFGS: 160 13:26:36 -181.202169 48.558127 BFGS: 161 13:26:36 -182.974936 48.966663 BFGS: 162 13:26:36 -184.829469 49.270430 BFGS: 163 13:26:36 -186.765072 49.466260 BFGS: 164 13:26:36 -188.782466 49.579226 BFGS: 165 13:26:36 -190.876955 49.555762 BFGS: 166 13:26:36 -193.047895 49.408643 BFGS: 167 13:26:36 -195.285484 49.063877 BFGS: 168 13:26:37 -197.559038 48.354842 BFGS: 169 13:26:37 -199.730662 46.627039 BFGS: 170 13:26:37 -201.857500 44.525332 BFGS: 171 13:26:37 -203.915126 42.116424 BFGS: 172 13:26:37 -205.904828 39.582910 BFGS: 173 13:26:37 -207.843178 37.075760 BFGS: 174 13:26:37 -209.734321 34.639024 BFGS: 175 13:26:37 -211.578554 32.258910 BFGS: 176 13:26:38 -213.381402 29.965654 BFGS: 177 13:26:38 -215.140354 27.753767 BFGS: 178 13:26:38 -216.862349 27.266499 BFGS: 179 13:26:38 -218.543591 30.022680 BFGS: 180 13:26:38 -220.188941 32.717459 BFGS: 181 13:26:38 -221.790381 35.247904 BFGS: 182 13:26:38 -223.356368 37.671100 BFGS: 183 13:26:38 -224.891892 40.013253 BFGS: 184 13:26:38 -226.390655 42.287622 BFGS: 185 13:26:38 -227.853187 44.492972 BFGS: 186 13:26:39 -229.281785 46.665418 BFGS: 187 13:26:39 -230.681445 48.815146 BFGS: 188 13:26:39 -232.046899 51.004308 BFGS: 189 13:26:39 -233.426729 53.166256 BFGS: 190 13:26:39 -234.904454 55.320662 BFGS: 191 13:26:39 -236.373956 57.507423 BFGS: 192 13:26:39 -237.843736 59.685065 BFGS: 193 13:26:39 -239.322504 61.891772 BFGS: 194 13:26:40 -240.818941 64.079940 BFGS: 195 13:26:40 -242.341056 66.295476 BFGS: 196 13:26:40 -243.899037 68.666049 BFGS: 197 13:26:40 -245.509621 71.061202 BFGS: 198 13:26:40 -247.175756 73.409205 BFGS: 199 13:26:41 -248.902230 75.880318 BFGS: 200 13:26:41 -250.699076 78.324677 BFGS: 201 13:26:41 -252.569139 80.812757 BFGS: 202 13:26:41 -254.520276 83.467474 BFGS: 203 13:26:41 -256.557484 86.072559 BFGS: 204 13:26:42 -258.680645 88.686448 BFGS: 205 13:26:42 -260.884890 91.270030 BFGS: 206 13:26:42 -263.163759 93.772611 BFGS: 207 13:26:42 -265.509650 96.233010 BFGS: 208 13:26:42 -267.909924 98.465068 BFGS: 209 13:26:43 -270.346299 100.540496 BFGS: 210 13:26:43 -272.792365 102.142218 BFGS: 211 13:26:43 -275.221447 103.226438 BFGS: 212 13:26:43 -277.609259 103.714849 BFGS: 213 13:26:43 -279.920239 103.281176 BFGS: 214 13:26:43 -282.118076 101.523656 BFGS: 215 13:26:44 -284.153276 98.034347 BFGS: 216 13:26:44 -285.979526 92.431229 BFGS: 217 13:26:44 -287.546519 84.013351 BFGS: 218 13:26:44 -288.813701 71.835801 BFGS: 219 13:26:45 -289.816524 54.902784 BFGS: 220 13:26:45 -290.717111 43.173413 BFGS: 221 13:26:45 -292.736743 36.134356 BFGS: 222 13:26:45 -295.994355 43.773652 BFGS: 223 13:26:45 -300.726167 50.040492 BFGS: 224 13:26:45 -304.775314 52.653558 BFGS: 225 13:26:46 -308.525221 53.412787 BFGS: 226 13:26:46 -311.929622 52.679182 BFGS: 227 13:26:46 -314.803444 50.356714 BFGS: 228 13:26:46 -316.865066 46.328789 BFGS: 229 13:26:46 -317.809861 40.544261 BFGS: 230 13:26:46 -318.227331 41.509779 BFGS: 231 13:26:46 -320.207403 44.122434 BFGS: 232 13:26:46 -321.513501 45.130361 BFGS: 233 13:26:46 -322.540009 44.552781 BFGS: 234 13:26:46 -324.129967 42.860948 BFGS: 235 13:26:46 -326.024616 40.911388 BFGS: 236 13:26:46 -328.111815 38.970618 BFGS: 237 13:26:46 -330.284393 36.997025 BFGS: 238 13:26:46 -332.481968 34.986658 BFGS: 239 13:26:46 -334.646923 32.905608 BFGS: 240 13:26:46 -336.742296 30.745183 BFGS: 241 13:26:46 -338.745411 28.549039 BFGS: 242 13:26:47 -340.643411 26.841883 BFGS: 243 13:26:47 -342.440797 27.487168 BFGS: 244 13:26:47 -344.137087 28.111879 BFGS: 245 13:26:47 -345.737878 28.696226 BFGS: 246 13:26:47 -347.268301 29.235516 BFGS: 247 13:26:48 -348.736634 29.660185 BFGS: 248 13:26:48 -350.178278 29.972541 BFGS: 249 13:26:48 -351.602315 30.114553 BFGS: 250 13:26:48 -353.050646 30.082123 BFGS: 251 13:26:49 -354.528141 29.850949 BFGS: 252 13:26:49 -356.029487 29.404410 BFGS: 253 13:26:49 -357.561928 28.751500 BFGS: 254 13:26:49 -359.091295 27.904816 BFGS: 255 13:26:50 -360.581881 26.824897 BFGS: 256 13:26:50 -361.998673 25.543735 BFGS: 257 13:26:50 -363.297680 24.048626 BFGS: 258 13:26:50 -364.444073 22.365119 BFGS: 259 13:26:51 -365.407569 20.499273 BFGS: 260 13:26:51 -366.178260 18.473194 BFGS: 261 13:26:51 -366.773978 16.306510 BFGS: 262 13:26:51 -367.262583 14.140714 BFGS: 263 13:26:52 -367.747875 15.330677 BFGS: 264 13:26:52 -368.417645 19.255470 BFGS: 265 13:26:52 -369.264941 24.545680 BFGS: 266 13:26:52 -370.518873 29.223257 BFGS: 267 13:26:53 -372.412159 33.559701 BFGS: 268 13:26:53 -375.031445 35.944548 BFGS: 269 13:26:53 -378.450951 37.355701 BFGS: 270 13:26:53 -382.714866 37.758049 BFGS: 271 13:26:53 -387.756955 37.814430 BFGS: 272 13:26:54 -393.380404 37.538622 BFGS: 273 13:26:54 -399.178075 36.721137 BFGS: 274 13:26:54 -403.852695 35.124260 BFGS: 275 13:26:54 -406.887024 33.348786 BFGS: 276 13:26:55 -408.481261 32.119863 BFGS: 277 13:26:55 -409.160954 32.793477 BFGS: 278 13:26:55 -409.453096 35.531599 BFGS: 279 13:26:55 -409.652195 39.207676 BFGS: 280 13:26:56 -409.856993 44.714633 BFGS: 281 13:26:56 -409.986689 49.090124 BFGS: 282 13:26:56 -410.074896 52.113920 BFGS: 283 13:26:56 -410.152361 54.539740 BFGS: 284 13:26:57 -410.265526 56.709773 BFGS: 285 13:26:57 -410.537165 60.021321 BFGS: 286 13:26:58 -411.189000 64.020634 BFGS: 287 13:26:58 -412.877623 70.131333 BFGS: 288 13:26:58 -415.392606 73.749999 BFGS: 289 13:26:58 -418.736754 75.528103 BFGS: 290 13:26:59 -423.074650 74.989070 BFGS: 291 13:26:59 -428.463505 70.858714 BFGS: 292 13:26:59 -434.668374 58.949534 BFGS: 293 13:26:59 -439.310064 41.950611 BFGS: 294 13:26:59 -443.218921 24.595162 BFGS: 295 13:27:00 -445.493207 17.152566 BFGS: 296 13:27:00 -446.957138 13.599847 BFGS: 297 13:27:00 -447.451620 9.684982 BFGS: 298 13:27:00 -447.491485 10.175830 BFGS: 299 13:27:01 -447.536066 10.660227 BFGS: 300 13:27:01 -447.553804 10.959699 BFGS: 301 13:27:01 -447.636333 11.554985 BFGS: 302 13:27:01 -447.922509 12.980485 BFGS: 303 13:27:02 -448.574311 15.299881 BFGS: 304 13:27:02 -449.645300 17.844739 BFGS: 305 13:27:02 -450.608110 19.466876 BFGS: 306 13:27:03 -451.547773 20.561905 BFGS: 307 13:27:03 -452.474343 21.335487 BFGS: 308 13:27:03 -453.379587 21.844694 BFGS: 309 13:27:03 -454.254361 22.142940 BFGS: 310 13:27:04 -455.078984 22.283592 BFGS: 311 13:27:04 -455.838915 22.322615 BFGS: 312 13:27:04 -456.527166 22.326667 BFGS: 313 13:27:04 -457.146115 22.266397 BFGS: 314 13:27:05 -457.708426 22.213266 BFGS: 315 13:27:05 -458.228302 22.220701 BFGS: 316 13:27:05 -458.723460 22.278121 BFGS: 317 13:27:05 -459.207915 22.292290 BFGS: 318 13:27:06 -459.702414 22.214508 BFGS: 319 13:27:06 -460.214866 22.051767 BFGS: 320 13:27:07 -460.741579 21.798978 BFGS: 321 13:27:07 -461.275852 21.521598 BFGS: 322 13:27:08 -461.817999 21.138868 BFGS: 323 13:27:08 -462.362515 20.691313 BFGS: 324 13:27:09 -462.909193 20.196594 BFGS: 325 13:27:09 -463.456256 19.658613 BFGS: 326 13:27:09 -464.006431 19.072778 BFGS: 327 13:27:09 -464.559531 18.459594 BFGS: 328 13:27:10 -465.115849 17.807528 BFGS: 329 13:27:10 -465.675252 17.112338 BFGS: 330 13:27:10 -466.239602 16.390038 BFGS: 331 13:27:11 -466.806733 17.717311 BFGS: 332 13:27:11 -467.379199 19.355336 BFGS: 333 13:27:11 -467.958653 21.017227 BFGS: 334 13:27:11 -468.545701 22.704954 BFGS: 335 13:27:12 -469.140952 24.397293 BFGS: 336 13:27:12 -469.746444 26.102248 BFGS: 337 13:27:12 -470.368583 27.806104 BFGS: 338 13:27:13 -471.002598 29.489708 BFGS: 339 13:27:13 -471.656952 31.159697 BFGS: 340 13:27:13 -472.329898 32.781892 BFGS: 341 13:27:14 -473.026481 34.367233 BFGS: 342 13:27:14 -473.747416 35.868878 BFGS: 343 13:27:14 -474.496731 37.304785 BFGS: 344 13:27:15 -475.272732 38.602684 BFGS: 345 13:27:15 -476.074198 39.845643 BFGS: 346 13:27:15 -476.896427 40.897302 BFGS: 347 13:27:16 -477.730701 41.886289 BFGS: 348 13:27:16 -478.562564 42.635045 BFGS: 349 13:27:17 -479.377990 43.382398 BFGS: 350 13:27:17 -480.159228 43.833070 BFGS: 351 13:27:18 -480.894138 44.322208 BFGS: 352 13:27:18 -481.552572 44.411528 BFGS: 353 13:27:19 -482.120499 44.649461 BFGS: 354 13:27:19 -482.569648 44.322837 BFGS: 355 13:27:20 -482.903215 44.558381 BFGS: 356 13:27:20 -483.108938 44.173770 BFGS: 357 13:27:21 -483.191772 45.989447 BFGS: 358 13:27:21 -483.240533 46.056629 BFGS: 359 13:27:21 -483.270270 46.884211 BFGS: 360 13:27:22 -483.281243 47.003211 BFGS: 361 13:27:22 -483.293493 47.437016 BFGS: 362 13:27:22 -483.301427 47.388121 BFGS: 363 13:27:22 -483.341386 47.540296 BFGS: 364 13:27:23 -483.439145 47.472873 BFGS: 365 13:27:23 -483.724025 47.286942 BFGS: 366 13:27:24 -484.408677 46.124675 BFGS: 367 13:27:24 -485.980757 56.872575 BFGS: 368 13:27:25 -488.486641 63.487846 BFGS: 369 13:27:25 -492.945823 62.864231 BFGS: 370 13:27:25 -498.198586 50.156597 BFGS: 371 13:27:26 -500.462294 44.915490 BFGS: 372 13:27:26 -502.162749 41.391537 BFGS: 373 13:27:26 -503.619264 38.092948 BFGS: 374 13:27:27 -504.913016 34.001323 BFGS: 375 13:27:27 -506.003494 29.388317 BFGS: 376 13:27:27 -506.845485 23.130871 BFGS: 377 13:27:28 -507.333286 19.034054 BFGS: 378 13:27:28 -507.403615 18.277267 BFGS: 379 13:27:28 -507.417136 17.711947 BFGS: 380 13:27:29 -507.427459 16.811831 BFGS: 381 13:27:29 -507.429106 16.807763 BFGS: 382 13:27:30 -507.429833 16.880819 BFGS: 383 13:27:30 -507.430665 17.016170 BFGS: 384 13:27:30 -507.430998 17.055490 BFGS: 385 13:27:30 -507.433170 17.217218 BFGS: 386 13:27:31 -507.437063 17.388189 BFGS: 387 13:27:31 -507.448038 17.662249 BFGS: 388 13:27:31 -507.474695 18.021569 BFGS: 389 13:27:32 -507.544343 18.483236 BFGS: 390 13:27:32 -507.718733 18.897552 BFGS: 391 13:27:33 -508.129129 18.735954 BFGS: 392 13:27:33 -508.983509 16.811786 BFGS: 393 13:27:33 -510.372428 12.194885 BFGS: 394 13:27:34 -511.915028 10.943627 BFGS: 395 13:27:34 -512.980778 9.339773 BFGS: 396 13:27:34 -513.275757 1.760225 BFGS: 397 13:27:35 -513.279056 0.672491 BFGS: 398 13:27:35 -513.279683 0.044984 BFGS: 399 13:27:35 -513.279693 0.004533 BFGS: 400 13:27:35 -513.279694 0.001357 BFGS: 401 13:27:36 -513.279694 0.000116 BFGS: 402 13:27:36 -513.279694 0.000020 BFGS: 403 13:27:36 -513.279694 0.000005 BFGS: 404 13:27:36 -513.279694 0.000001 BFGS: 405 13:27:36 -513.279694 0.000000 BFGS: 406 13:27:36 -513.279694 0.000000 BFGS: 407 13:27:37 -513.279694 0.000000 Minimization converged after 407 steps. Maximum force component: 1.7746646820539314e-09 eV/Angstrom Maximum stress component: 2.923920288547068e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 9.13910591e-01 2.50000000e-01] [5.00000000e-01 5.86089409e-01 7.50000000e-01] [0.00000000e+00 8.60894086e-02 7.50000000e-01] [5.00000000e-01 4.13910591e-01 2.50000000e-01] [6.40154596e-13 6.39894425e-01 4.28990298e-01] [5.00000000e-01 8.60105575e-01 9.28990298e-01] [1.00000000e+00 6.39894425e-01 7.10097019e-02] [5.00000000e-01 8.60105575e-01 5.71009702e-01] [1.00000000e+00 3.60105575e-01 5.71009702e-01] [5.00000000e-01 1.39894425e-01 7.10097019e-02] [6.39932551e-13 3.60105575e-01 9.28990298e-01] [5.00000000e-01 1.39894425e-01 4.28990298e-01]] cellpar = Cell([[1.4082742977300247, 3.6060006314066877e-34, 0.0], [1.1591761927036401e-33, 4.374079246678127, 0.0], [0.0, 0.0, 3.6194950521516964]]) forces = [[-1.34103403e-43 -5.06030847e-10 0.00000000e+00] [-3.61053075e-30 5.06030847e-10 0.00000000e+00] [ 1.34103403e-43 5.06030847e-10 0.00000000e+00] [ 3.88826388e-30 -5.06030847e-10 0.00000000e+00] [-2.56529578e-10 -7.24406387e-10 -1.77466468e-09] [ 2.56529578e-10 7.24406387e-10 -1.77466468e-09] [ 2.56529578e-10 -7.24406387e-10 1.77466468e-09] [-2.56529578e-10 7.24406387e-10 1.77466468e-09] [ 2.56529578e-10 7.24406387e-10 1.77466468e-09] [-2.56529578e-10 -7.24406387e-10 1.77466468e-09] [-2.56529578e-10 7.24406387e-10 -1.77466468e-09] [ 2.56529578e-10 -7.24406387e-10 -1.77466468e-09]] stress = [-2.92392029e-10 1.93410499e-11 3.60842979e-11 0.00000000e+00 0.00000000e+00 1.26934101e-43] energy per atom = -42.77330780097433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP12_60_c_d, while relaxed is AB2_oC12_63_c_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.