element(s): ['B', 'O'] AFLOW prototype label: A2B_mC12_12_2i_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2467', '0.63738903', '2.6558975', '113.6745', '0.34131793', '0.023772988', '0.42296288', '0.41593818', '0.69608855', '0.36258224'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'O'] representative atom coordinates = [[0.34131793 0. 0.02377299] [0.42296288 0. 0.41593818] [0.69608855 0. 0.36258224]] spacegroup = 12 cell = [[4.2467, 0, 0], [0, 2.7068, 0], [-4.5288917546121, 0, 10.329591904572]] ========================================= Step Time Energy fmax BFGS: 0 09:26:58 -82.711572 27.359164 BFGS: 1 09:26:58 -87.412372 15.219650 BFGS: 2 09:26:58 -90.761173 10.220400 BFGS: 3 09:26:58 -93.485924 6.932844 BFGS: 4 09:26:58 -95.419592 7.395647 BFGS: 5 09:26:58 -96.964269 7.112372 BFGS: 6 09:26:58 -98.195028 7.057186 BFGS: 7 09:26:58 -99.156843 6.647549 BFGS: 8 09:26:58 -99.916438 6.329927 BFGS: 9 09:26:58 -100.524064 5.989012 BFGS: 10 09:26:58 -101.011481 5.582265 BFGS: 11 09:26:58 -101.418879 5.378754 BFGS: 12 09:26:58 -101.759556 5.049843 BFGS: 13 09:26:58 -102.063488 4.925445 BFGS: 14 09:26:58 -102.345506 4.742690 BFGS: 15 09:26:58 -102.620565 4.693156 BFGS: 16 09:26:58 -102.894888 4.625945 BFGS: 17 09:26:59 -103.172066 4.613371 BFGS: 18 09:26:59 -103.428791 4.597972 BFGS: 19 09:26:59 -103.709965 4.552940 BFGS: 20 09:26:59 -104.083029 5.078442 BFGS: 21 09:26:59 -104.450753 5.468660 BFGS: 22 09:26:59 -104.836651 5.715114 BFGS: 23 09:26:59 -105.252009 5.957714 BFGS: 24 09:26:59 -105.690399 6.213802 BFGS: 25 09:26:59 -106.151381 6.484137 BFGS: 26 09:26:59 -106.633275 6.753041 BFGS: 27 09:26:59 -107.137075 7.040327 BFGS: 28 09:26:59 -107.661862 7.327665 BFGS: 29 09:26:59 -108.209416 7.627309 BFGS: 30 09:26:59 -108.778394 7.924173 BFGS: 31 09:26:59 -109.368579 8.226789 BFGS: 32 09:26:59 -109.980042 8.535143 BFGS: 33 09:26:59 -110.613521 8.845587 BFGS: 34 09:26:59 -111.268689 9.166426 BFGS: 35 09:26:59 -111.946188 9.491193 BFGS: 36 09:26:59 -112.644076 9.812541 BFGS: 37 09:26:59 -113.364468 10.150905 BFGS: 38 09:26:59 -114.106349 10.481829 BFGS: 39 09:26:59 -114.869405 10.819494 BFGS: 40 09:26:59 -115.653707 11.165178 BFGS: 41 09:26:59 -116.459555 11.519199 BFGS: 42 09:26:59 -117.287400 11.868967 BFGS: 43 09:26:59 -118.136949 12.220877 BFGS: 44 09:26:59 -119.008603 12.585237 BFGS: 45 09:26:59 -119.902386 12.949848 BFGS: 46 09:26:59 -120.818603 13.313691 BFGS: 47 09:27:00 -121.757066 13.685749 BFGS: 48 09:27:00 -122.717999 14.076647 BFGS: 49 09:27:00 -123.703383 14.459666 BFGS: 50 09:27:00 -124.711230 14.855721 BFGS: 51 09:27:00 -125.742473 15.246911 BFGS: 52 09:27:00 -126.796777 15.641184 BFGS: 53 09:27:00 -127.874784 16.047786 BFGS: 54 09:27:00 -128.977433 16.441726 BFGS: 55 09:27:00 -130.104469 16.870740 BFGS: 56 09:27:00 -131.255040 17.270753 BFGS: 57 09:27:00 -132.430807 17.711163 BFGS: 58 09:27:00 -133.630653 18.092252 BFGS: 59 09:27:00 -134.854164 18.581349 BFGS: 60 09:27:00 -136.086444 18.873258 BFGS: 61 09:27:00 -137.300787 18.973843 BFGS: 62 09:27:00 -138.624327 19.509332 BFGS: 63 09:27:00 -139.928635 19.884037 BFGS: 64 09:27:00 -141.304439 20.424926 BFGS: 65 09:27:00 -142.614892 20.647368 BFGS: 66 09:27:00 -143.921016 20.852054 BFGS: 67 09:27:00 -145.230283 21.067124 BFGS: 68 09:27:01 -146.541665 21.279353 BFGS: 69 09:27:01 -147.857096 21.504648 BFGS: 70 09:27:01 -149.181313 21.752263 BFGS: 71 09:27:01 -150.517303 22.050347 BFGS: 72 09:27:01 -151.866395 22.337075 BFGS: 73 09:27:01 -153.230281 22.629023 BFGS: 74 09:27:01 -154.609933 22.930699 BFGS: 75 09:27:01 -156.007562 23.235051 BFGS: 76 09:27:01 -157.422581 23.550812 BFGS: 77 09:27:01 -158.856413 23.865905 BFGS: 78 09:27:02 -160.312894 24.182519 BFGS: 79 09:27:02 -161.787014 24.491389 BFGS: 80 09:27:02 -163.279202 24.809608 BFGS: 81 09:27:02 -164.788827 25.101567 BFGS: 82 09:27:02 -166.314808 25.389579 BFGS: 83 09:27:02 -167.855607 25.652130 BFGS: 84 09:27:02 -169.410658 25.939728 BFGS: 85 09:27:02 -170.978543 26.156451 BFGS: 86 09:27:02 -172.555829 26.343763 BFGS: 87 09:27:03 -174.142316 26.508829 BFGS: 88 09:27:03 -175.732354 26.640875 BFGS: 89 09:27:03 -177.323606 26.735274 BFGS: 90 09:27:03 -178.913097 26.779585 BFGS: 91 09:27:03 -180.493211 26.765253 BFGS: 92 09:27:04 -182.061867 26.692608 BFGS: 93 09:27:04 -183.618605 26.578074 BFGS: 94 09:27:04 -185.160907 26.357169 BFGS: 95 09:27:04 -186.688279 26.052284 BFGS: 96 09:27:04 -188.199991 25.643439 BFGS: 97 09:27:05 -189.695630 25.127441 BFGS: 98 09:27:05 -191.177245 24.515807 BFGS: 99 09:27:05 -192.644818 23.749585 BFGS: 100 09:27:05 -194.100696 22.853404 BFGS: 101 09:27:05 -195.549203 21.836312 BFGS: 102 09:27:06 -196.992729 20.666869 BFGS: 103 09:27:06 -198.436790 19.619936 BFGS: 104 09:27:06 -199.883375 19.281244 BFGS: 105 09:27:06 -201.336447 18.902583 BFGS: 106 09:27:06 -202.709091 18.428823 BFGS: 107 09:27:06 -203.921143 17.971378 BFGS: 108 09:27:06 -205.010967 17.460430 BFGS: 109 09:27:07 -206.011180 16.972298 BFGS: 110 09:27:07 -206.948132 16.461716 BFGS: 111 09:27:07 -207.842199 15.981541 BFGS: 112 09:27:07 -208.711741 15.498485 BFGS: 113 09:27:08 -209.572457 15.028862 BFGS: 114 09:27:08 -210.441874 14.665681 BFGS: 115 09:27:08 -211.496339 14.001301 BFGS: 116 09:27:08 -212.387434 13.548243 BFGS: 117 09:27:09 -213.299378 14.253536 BFGS: 118 09:27:09 -214.177843 13.390174 BFGS: 119 09:27:09 -215.064202 12.877851 BFGS: 120 09:27:09 -215.999457 12.316182 BFGS: 121 09:27:10 -216.982777 12.391124 BFGS: 122 09:27:10 -218.020082 13.059814 BFGS: 123 09:27:10 -219.114654 13.751735 BFGS: 124 09:27:10 -220.269803 14.467734 BFGS: 125 09:27:11 -221.488541 15.199946 BFGS: 126 09:27:11 -222.772160 15.948892 BFGS: 127 09:27:11 -224.121806 16.700992 BFGS: 128 09:27:11 -225.537089 17.436948 BFGS: 129 09:27:11 -227.013679 18.154197 BFGS: 130 09:27:12 -228.543820 18.814004 BFGS: 131 09:27:12 -230.115491 19.394119 BFGS: 132 09:27:12 -231.709452 19.869776 BFGS: 133 09:27:12 -233.297978 20.178307 BFGS: 134 09:27:12 -234.835153 20.274517 BFGS: 135 09:27:12 -236.296468 20.135499 BFGS: 136 09:27:13 -237.662191 19.760699 BFGS: 137 09:27:13 -238.919082 19.193052 BFGS: 138 09:27:13 -240.064795 18.429147 BFGS: 139 09:27:13 -241.099288 17.492372 BFGS: 140 09:27:13 -242.028370 16.423539 BFGS: 141 09:27:13 -242.860357 15.256272 BFGS: 142 09:27:13 -243.600574 13.990280 BFGS: 143 09:27:13 -244.256017 12.644493 BFGS: 144 09:27:13 -244.830791 11.240503 BFGS: 145 09:27:13 -245.330842 9.773765 BFGS: 146 09:27:13 -245.763480 10.565446 BFGS: 147 09:27:13 -246.137427 11.404728 BFGS: 148 09:27:13 -246.466740 12.206698 BFGS: 149 09:27:13 -246.767279 12.947731 BFGS: 150 09:27:13 -247.057032 13.618065 BFGS: 151 09:27:13 -247.349791 14.212099 BFGS: 152 09:27:14 -247.653752 14.757086 BFGS: 153 09:27:14 -247.968493 15.270719 BFGS: 154 09:27:14 -248.284287 15.799722 BFGS: 155 09:27:14 -248.604977 16.337910 BFGS: 156 09:27:14 -248.934963 16.861583 BFGS: 157 09:27:14 -249.276952 17.385616 BFGS: 158 09:27:14 -249.635460 17.900757 BFGS: 159 09:27:14 -250.015131 18.402779 BFGS: 160 09:27:14 -250.421865 18.869740 BFGS: 161 09:27:14 -250.863550 19.336476 BFGS: 162 09:27:14 -251.347761 19.774042 BFGS: 163 09:27:14 -251.884407 20.191929 BFGS: 164 09:27:14 -252.484067 20.582885 BFGS: 165 09:27:15 -253.160596 20.945915 BFGS: 166 09:27:15 -253.925102 21.277113 BFGS: 167 09:27:15 -254.793058 21.601786 BFGS: 168 09:27:15 -255.772835 21.884429 BFGS: 169 09:27:15 -256.881993 22.154687 BFGS: 170 09:27:16 -258.127464 22.359394 BFGS: 171 09:27:16 -259.528573 22.567798 BFGS: 172 09:27:16 -261.081932 22.699769 BFGS: 173 09:27:16 -262.816563 22.833224 BFGS: 174 09:27:16 -264.717685 22.926272 BFGS: 175 09:27:16 -266.819168 23.334082 BFGS: 176 09:27:16 -269.078200 23.307503 BFGS: 177 09:27:16 -271.560012 23.619158 BFGS: 178 09:27:16 -274.133115 23.123509 BFGS: 179 09:27:16 -276.401219 22.077327 BFGS: 180 09:27:16 -278.478987 22.149227 BFGS: 181 09:27:16 -280.508112 22.253781 BFGS: 182 09:27:17 -282.577848 22.204273 BFGS: 183 09:27:17 -284.555684 22.091764 BFGS: 184 09:27:17 -286.669961 21.933930 BFGS: 185 09:27:17 -288.762263 21.822970 BFGS: 186 09:27:17 -290.831054 21.677131 BFGS: 187 09:27:17 -292.863790 21.500972 BFGS: 188 09:27:17 -294.846301 22.116063 BFGS: 189 09:27:17 -296.777362 23.566083 BFGS: 190 09:27:17 -298.585955 24.925487 BFGS: 191 09:27:17 -300.272878 26.088054 BFGS: 192 09:27:17 -301.856929 27.053235 BFGS: 193 09:27:17 -303.341925 27.795655 BFGS: 194 09:27:17 -304.737048 28.313782 BFGS: 195 09:27:17 -306.045243 28.574456 BFGS: 196 09:27:17 -307.269047 28.574505 BFGS: 197 09:27:18 -308.412869 28.297537 BFGS: 198 09:27:18 -309.477987 27.739797 BFGS: 199 09:27:18 -310.464540 26.888029 BFGS: 200 09:27:18 -311.372105 25.719243 BFGS: 201 09:27:18 -312.197423 24.222617 BFGS: 202 09:27:18 -312.939586 22.648934 BFGS: 203 09:27:18 -313.594886 22.978590 BFGS: 204 09:27:18 -314.164580 23.302407 BFGS: 205 09:27:18 -314.655775 23.609918 BFGS: 206 09:27:18 -315.085815 23.885149 BFGS: 207 09:27:18 -315.482672 24.099553 BFGS: 208 09:27:18 -315.878704 24.265789 BFGS: 209 09:27:18 -316.299728 24.361977 BFGS: 210 09:27:19 -316.758607 24.395792 BFGS: 211 09:27:19 -317.258561 24.371627 BFGS: 212 09:27:19 -317.797147 24.299404 BFGS: 213 09:27:19 -318.368953 24.190763 BFGS: 214 09:27:19 -318.967883 24.051535 BFGS: 215 09:27:19 -319.586994 23.894630 BFGS: 216 09:27:19 -320.222960 23.716552 BFGS: 217 09:27:20 -320.870933 23.517418 BFGS: 218 09:27:20 -321.525352 23.304870 BFGS: 219 09:27:20 -322.171278 23.085335 BFGS: 220 09:27:21 -322.811344 22.851977 BFGS: 221 09:27:21 -323.444287 22.603986 BFGS: 222 09:27:21 -324.071108 22.335964 BFGS: 223 09:27:21 -324.690112 22.046357 BFGS: 224 09:27:22 -325.303720 21.718677 BFGS: 225 09:27:22 -325.911853 21.348005 BFGS: 226 09:27:22 -326.515061 20.921356 BFGS: 227 09:27:22 -327.114594 20.424133 BFGS: 228 09:27:23 -327.710006 19.854599 BFGS: 229 09:27:23 -328.301887 19.150474 BFGS: 230 09:27:23 -328.891690 18.300615 BFGS: 231 09:27:24 -329.480610 17.275599 BFGS: 232 09:27:24 -330.068537 15.997429 BFGS: 233 09:27:24 -330.654630 14.384554 BFGS: 234 09:27:25 -331.235161 12.306072 BFGS: 235 09:27:25 -331.796798 11.258704 BFGS: 236 09:27:25 -332.296611 11.854200 BFGS: 237 09:27:26 -332.566711 11.670657 BFGS: 238 09:27:26 -332.792234 11.045200 BFGS: 239 09:27:26 -332.977226 10.058681 BFGS: 240 09:27:27 -333.115857 8.925901 BFGS: 241 09:27:27 -333.233945 7.916737 BFGS: 242 09:27:27 -333.341567 7.833459 BFGS: 243 09:27:28 -333.458138 8.383153 BFGS: 244 09:27:28 -333.587142 10.149405 BFGS: 245 09:27:28 -333.695148 11.504458 BFGS: 246 09:27:28 -333.787075 11.908530 BFGS: 247 09:27:29 -333.904599 11.513423 BFGS: 248 09:27:29 -334.123497 9.889554 BFGS: 249 09:27:29 -334.443693 6.789894 BFGS: 250 09:27:30 -334.755329 4.126913 BFGS: 251 09:27:30 -334.963253 2.463237 BFGS: 252 09:27:30 -335.095723 1.535519 BFGS: 253 09:27:30 -335.151098 1.207593 BFGS: 254 09:27:31 -335.171336 0.889421 BFGS: 255 09:27:31 -335.180280 0.622993 BFGS: 256 09:27:31 -335.183140 0.594926 BFGS: 257 09:27:31 -335.184899 0.561293 BFGS: 258 09:27:32 -335.185974 0.571970 BFGS: 259 09:27:32 -335.186735 0.560644 BFGS: 260 09:27:32 -335.187104 0.587443 BFGS: 261 09:27:32 -335.187366 0.645760 BFGS: 262 09:27:32 -335.187394 0.651301 BFGS: 263 09:27:33 -335.187894 0.720480 BFGS: 264 09:27:33 -335.188615 0.774791 BFGS: 265 09:27:33 -335.190822 0.857072 BFGS: 266 09:27:33 -335.195203 0.894955 BFGS: 267 09:27:34 -335.202709 0.773387 BFGS: 268 09:27:34 -335.209852 0.444616 BFGS: 269 09:27:34 -335.212855 0.162894 BFGS: 270 09:27:34 -335.213274 0.021885 BFGS: 271 09:27:35 -335.213290 0.003923 BFGS: 272 09:27:35 -335.213291 0.001496 BFGS: 273 09:27:35 -335.213291 0.000525 BFGS: 274 09:27:35 -335.213291 0.000047 BFGS: 275 09:27:36 -335.213291 0.000013 BFGS: 276 09:27:36 -335.213291 0.000002 BFGS: 277 09:27:36 -335.213291 0.000000 BFGS: 278 09:27:36 -335.213291 0.000000 BFGS: 279 09:27:37 -335.213291 0.000000 BFGS: 280 09:27:37 -335.213291 0.000000 Minimization converged after 280 steps. Maximum force component: 2.351210926041653e-09 eV/Angstrom Maximum stress component: 4.67636764010809e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 0.00000000e+00 9.91034611e-02] [7.50000000e-01 0.00000000e+00 9.00896539e-01] [7.50000000e-01 5.00000000e-01 9.91034611e-02] [2.50000000e-01 5.00000000e-01 9.00896539e-01] [2.50000000e-01 0.00000000e+00 4.00896539e-01] [7.50000000e-01 2.82635162e-32 5.99103461e-01] [7.50000000e-01 5.00000000e-01 4.00896539e-01] [2.50000000e-01 5.00000000e-01 5.99103461e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 6.57291075e-34 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[2.3436510997490134, -1.710891206454562e-17, 0.04492618034809185], [1.744396958386089e-17, 2.3440816621892613, -3.9653342842943865e-18], [-0.11054897554838015, -1.1161062873586184e-17, 5.766976539820802]]) forces = [[-1.30719991e-09 8.62524975e-27 4.16300147e-10] [ 1.30719991e-09 -8.62709891e-27 -4.16300147e-10] [-1.30719991e-09 8.62524975e-27 4.16300147e-10] [ 1.30719991e-09 -8.62709891e-27 -4.16300147e-10] [ 2.35121093e-09 -1.41141906e-26 -1.42421598e-09] [-2.35121093e-09 1.41160398e-26 1.42421598e-09] [ 2.35121093e-09 -1.41141906e-26 -1.42421598e-09] [-2.35121093e-09 1.41160398e-26 1.42421598e-09] [ 1.16812758e-09 -1.07223944e-26 1.08110692e-09] [-1.16812758e-09 1.07237813e-26 -1.08110692e-09] [ 1.16812758e-09 -1.07223944e-26 1.08110692e-09] [-1.16812758e-09 1.07237813e-26 -1.08110692e-09]] stress = [ 4.67636764e-10 2.08261238e-10 1.88533036e-10 1.73790652e-27 -2.24227813e-10 -1.99636005e-27] energy per atom = -27.934440891391123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC12_12_2i_i, while relaxed is A2B_tI6_139_e_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.