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 15:45:36 -82.711572 27.359164 BFGS: 1 15:45:36 -87.412372 15.219650 BFGS: 2 15:45:37 -90.761173 10.220400 BFGS: 3 15:45:38 -93.485924 6.932844 BFGS: 4 15:45:39 -95.419592 7.395647 BFGS: 5 15:45:39 -96.964269 7.112372 BFGS: 6 15:45:40 -98.195028 7.057186 BFGS: 7 15:45:40 -99.156843 6.647549 BFGS: 8 15:45:41 -99.916438 6.329927 BFGS: 9 15:45:41 -100.524064 5.989012 BFGS: 10 15:45:41 -101.011481 5.582265 BFGS: 11 15:45:42 -101.418879 5.378754 BFGS: 12 15:45:42 -101.759556 5.049843 BFGS: 13 15:45:42 -102.063488 4.925445 BFGS: 14 15:45:42 -102.345506 4.742690 BFGS: 15 15:45:43 -102.620565 4.693156 BFGS: 16 15:45:43 -102.894888 4.625945 BFGS: 17 15:45:44 -103.172066 4.613371 BFGS: 18 15:45:44 -103.428791 4.597972 BFGS: 19 15:45:45 -103.709965 4.552940 BFGS: 20 15:45:45 -104.083029 5.078442 BFGS: 21 15:45:46 -104.450753 5.468660 BFGS: 22 15:45:46 -104.836651 5.715114 BFGS: 23 15:45:47 -105.252009 5.957714 BFGS: 24 15:45:47 -105.690399 6.213802 BFGS: 25 15:45:47 -106.151381 6.484137 BFGS: 26 15:45:48 -106.633275 6.753041 BFGS: 27 15:45:48 -107.137075 7.040327 BFGS: 28 15:45:48 -107.661862 7.327665 BFGS: 29 15:45:49 -108.209416 7.627309 BFGS: 30 15:45:50 -108.778394 7.924173 BFGS: 31 15:45:50 -109.368579 8.226789 BFGS: 32 15:45:50 -109.980042 8.535143 BFGS: 33 15:45:51 -110.613521 8.845587 BFGS: 34 15:45:51 -111.268689 9.166426 BFGS: 35 15:45:52 -111.946188 9.491193 BFGS: 36 15:45:52 -112.644076 9.812541 BFGS: 37 15:45:53 -113.364468 10.150905 BFGS: 38 15:45:54 -114.106349 10.481829 BFGS: 39 15:45:54 -114.869405 10.819494 BFGS: 40 15:45:55 -115.653707 11.165178 BFGS: 41 15:45:55 -116.459555 11.519199 BFGS: 42 15:45:55 -117.287400 11.868967 BFGS: 43 15:45:55 -118.136949 12.220877 BFGS: 44 15:45:55 -119.008603 12.585237 BFGS: 45 15:45:55 -119.902386 12.949848 BFGS: 46 15:45:55 -120.818603 13.313691 BFGS: 47 15:45:56 -121.757066 13.685749 BFGS: 48 15:45:56 -122.717999 14.076647 BFGS: 49 15:45:57 -123.703383 14.459666 BFGS: 50 15:45:58 -124.711230 14.855721 BFGS: 51 15:45:59 -125.742473 15.246911 BFGS: 52 15:46:00 -126.796777 15.641184 BFGS: 53 15:46:00 -127.874784 16.047786 BFGS: 54 15:46:01 -128.977433 16.441726 BFGS: 55 15:46:01 -130.104469 16.870740 BFGS: 56 15:46:02 -131.255040 17.270753 BFGS: 57 15:46:03 -132.430807 17.711163 BFGS: 58 15:46:04 -133.630653 18.092252 BFGS: 59 15:46:04 -134.854164 18.581349 BFGS: 60 15:46:05 -136.086444 18.873258 BFGS: 61 15:46:06 -137.300787 18.973843 BFGS: 62 15:46:06 -138.624327 19.509332 BFGS: 63 15:46:07 -139.928635 19.884037 BFGS: 64 15:46:07 -141.304439 20.424926 BFGS: 65 15:46:08 -142.614892 20.647368 BFGS: 66 15:46:08 -143.921016 20.852054 BFGS: 67 15:46:09 -145.230283 21.067124 BFGS: 68 15:46:09 -146.541665 21.279353 BFGS: 69 15:46:09 -147.857096 21.504648 BFGS: 70 15:46:10 -149.181313 21.752264 BFGS: 71 15:46:10 -150.517304 22.050348 BFGS: 72 15:46:11 -151.866397 22.337077 BFGS: 73 15:46:11 -153.230283 22.629025 BFGS: 74 15:46:12 -154.609936 22.930702 BFGS: 75 15:46:13 -156.007566 23.235054 BFGS: 76 15:46:13 -157.422587 23.550815 BFGS: 77 15:46:14 -158.856420 23.865909 BFGS: 78 15:46:14 -160.312902 24.182523 BFGS: 79 15:46:15 -161.787024 24.491394 BFGS: 80 15:46:16 -163.279213 24.809613 BFGS: 81 15:46:16 -164.788841 25.101572 BFGS: 82 15:46:17 -166.314824 25.389585 BFGS: 83 15:46:18 -167.855624 25.652136 BFGS: 84 15:46:19 -169.410678 25.939734 BFGS: 85 15:46:19 -170.978564 26.156458 BFGS: 86 15:46:20 -172.555852 26.343769 BFGS: 87 15:46:21 -174.142341 26.508836 BFGS: 88 15:46:21 -175.732381 26.640882 BFGS: 89 15:46:22 -177.323636 26.735280 BFGS: 90 15:46:22 -178.913128 26.779591 BFGS: 91 15:46:23 -180.493244 26.765259 BFGS: 92 15:46:24 -182.061902 26.692613 BFGS: 93 15:46:24 -183.618641 26.578080 BFGS: 94 15:46:25 -185.160945 26.357175 BFGS: 95 15:46:26 -186.688318 26.052290 BFGS: 96 15:46:26 -188.200031 25.643445 BFGS: 97 15:46:27 -189.695670 25.127447 BFGS: 98 15:46:28 -191.177286 24.515813 BFGS: 99 15:46:28 -192.644860 23.749591 BFGS: 100 15:46:29 -194.100738 22.853411 BFGS: 101 15:46:30 -195.549245 21.836318 BFGS: 102 15:46:31 -196.992771 20.666875 BFGS: 103 15:46:32 -198.436833 19.619967 BFGS: 104 15:46:33 -199.883417 19.281279 BFGS: 105 15:46:34 -201.336490 18.902624 BFGS: 106 15:46:35 -202.709131 18.428869 BFGS: 107 15:46:35 -203.921181 17.971430 BFGS: 108 15:46:36 -205.011003 17.460487 BFGS: 109 15:46:36 -206.011214 16.972360 BFGS: 110 15:46:37 -206.948164 16.461782 BFGS: 111 15:46:38 -207.842228 15.981612 BFGS: 112 15:46:39 -208.711767 15.498561 BFGS: 113 15:46:40 -209.572480 15.028942 BFGS: 114 15:46:40 -210.441895 14.665761 BFGS: 115 15:46:41 -211.496378 14.001318 BFGS: 116 15:46:42 -212.387443 13.548298 BFGS: 117 15:46:43 -213.299363 14.254435 BFGS: 118 15:46:44 -214.177836 13.391163 BFGS: 119 15:46:45 -215.064189 12.878747 BFGS: 120 15:46:46 -215.999438 12.317093 BFGS: 121 15:46:47 -216.982754 12.391142 BFGS: 122 15:46:47 -218.020057 13.059826 BFGS: 123 15:46:48 -219.114626 13.751740 BFGS: 124 15:46:49 -220.269774 14.467736 BFGS: 125 15:46:50 -221.488511 15.199946 BFGS: 126 15:46:51 -222.772130 15.948892 BFGS: 127 15:46:52 -224.121775 16.700993 BFGS: 128 15:46:53 -225.537059 17.436951 BFGS: 129 15:46:53 -227.013650 18.154202 BFGS: 130 15:46:54 -228.543791 18.814010 BFGS: 131 15:46:55 -230.115462 19.394126 BFGS: 132 15:46:55 -231.709422 19.869781 BFGS: 133 15:46:56 -233.297945 20.178306 BFGS: 134 15:46:56 -234.835115 20.274507 BFGS: 135 15:46:57 -236.296423 20.135479 BFGS: 136 15:46:58 -237.662141 19.760672 BFGS: 137 15:46:58 -238.919030 19.193024 BFGS: 138 15:46:59 -240.064746 18.429127 BFGS: 139 15:47:00 -241.099246 17.492371 BFGS: 140 15:47:01 -242.028340 16.423569 BFGS: 141 15:47:02 -242.860342 15.256346 BFGS: 142 15:47:03 -243.600578 13.990405 BFGS: 143 15:47:04 -244.256043 12.644679 BFGS: 144 15:47:05 -244.830840 11.240757 BFGS: 145 15:47:06 -245.330916 9.774096 BFGS: 146 15:47:07 -245.763582 10.565511 BFGS: 147 15:47:08 -246.137559 11.404645 BFGS: 148 15:47:09 -246.466909 12.206460 BFGS: 149 15:47:09 -246.767486 12.947332 BFGS: 150 15:47:10 -247.057282 13.617513 BFGS: 151 15:47:11 -247.350082 14.211405 BFGS: 152 15:47:12 -247.654085 14.756268 BFGS: 153 15:47:13 -247.968865 15.269789 BFGS: 154 15:47:13 -248.284689 15.798711 BFGS: 155 15:47:14 -248.605379 16.336871 BFGS: 156 15:47:15 -248.935320 16.860610 BFGS: 157 15:47:16 -249.277198 17.384744 BFGS: 158 15:47:16 -249.635501 17.900094 BFGS: 159 15:47:17 -250.014837 18.402359 BFGS: 160 15:47:17 -250.421062 18.869705 BFGS: 161 15:47:17 -250.862005 19.336855 BFGS: 162 15:47:18 -251.345172 19.774994 BFGS: 163 15:47:19 -251.880392 20.193457 BFGS: 164 15:47:19 -252.478164 20.585166 BFGS: 165 15:47:20 -253.152251 20.948917 BFGS: 166 15:47:20 -253.913690 21.281067 BFGS: 167 15:47:21 -254.777870 21.606639 BFGS: 168 15:47:22 -255.753128 21.890509 BFGS: 169 15:47:23 -256.856910 22.161918 BFGS: 170 15:47:23 -258.096197 22.368143 BFGS: 171 15:47:25 -259.490192 22.577959 BFGS: 172 15:47:25 -261.035677 22.711679 BFGS: 173 15:47:26 -262.761491 22.846716 BFGS: 174 15:47:26 -264.653159 22.987791 BFGS: 175 15:47:27 -266.744400 23.403698 BFGS: 176 15:47:28 -268.992899 23.386879 BFGS: 177 15:47:28 -271.464915 23.703394 BFGS: 178 15:47:29 -274.026726 23.214512 BFGS: 179 15:47:29 -276.299843 22.123390 BFGS: 180 15:47:30 -278.137853 21.817298 BFGS: 181 15:47:31 -279.882945 21.812754 BFGS: 182 15:47:32 -281.586804 22.569697 BFGS: 183 15:47:32 -283.272774 23.466191 BFGS: 184 15:47:33 -284.972342 24.332755 BFGS: 185 15:47:34 -286.701963 25.184176 BFGS: 186 15:47:34 -288.489109 25.990414 BFGS: 187 15:47:35 -290.350918 26.772847 BFGS: 188 15:47:36 -292.312402 27.503591 BFGS: 189 15:47:36 -294.392279 28.186555 BFGS: 190 15:47:37 -296.598080 28.803513 BFGS: 191 15:47:37 -298.927578 29.297856 BFGS: 192 15:47:38 -301.342659 29.635159 BFGS: 193 15:47:38 -303.786264 29.740742 BFGS: 194 15:47:38 -306.169074 29.507096 BFGS: 195 15:47:40 -308.409701 28.780050 BFGS: 196 15:47:41 -310.425400 27.441085 BFGS: 197 15:47:41 -312.130038 25.314671 BFGS: 198 15:47:42 -313.427979 23.336215 BFGS: 199 15:47:43 -314.210080 23.547907 BFGS: 200 15:47:44 -314.668323 23.694453 BFGS: 201 15:47:44 -315.045139 23.725236 BFGS: 202 15:47:45 -315.727658 23.767133 BFGS: 203 15:47:45 -316.635611 23.864134 BFGS: 204 15:47:46 -317.589760 24.018386 BFGS: 205 15:47:47 -318.477309 24.142882 BFGS: 206 15:47:48 -319.304440 24.230128 BFGS: 207 15:47:49 -320.070257 24.256707 BFGS: 208 15:47:49 -320.773615 24.222330 BFGS: 209 15:47:49 -321.421974 24.103956 BFGS: 210 15:47:50 -322.020466 23.908437 BFGS: 211 15:47:50 -322.581680 23.626420 BFGS: 212 15:47:50 -323.115132 23.277281 BFGS: 213 15:47:51 -323.628567 22.842914 BFGS: 214 15:47:51 -324.127571 22.330094 BFGS: 215 15:47:51 -324.616588 21.744834 BFGS: 216 15:47:52 -325.096237 21.083061 BFGS: 217 15:47:52 -325.568265 21.341213 BFGS: 218 15:47:52 -326.033357 21.628689 BFGS: 219 15:47:53 -326.493179 21.744655 BFGS: 220 15:47:53 -326.951282 21.680640 BFGS: 221 15:47:54 -327.412742 21.439060 BFGS: 222 15:47:54 -327.883759 21.007878 BFGS: 223 15:47:54 -328.369640 20.374504 BFGS: 224 15:47:54 -328.875541 19.514396 BFGS: 225 15:47:55 -329.407317 18.392086 BFGS: 226 15:47:56 -329.972666 16.954677 BFGS: 227 15:47:56 -330.581396 15.126297 BFGS: 228 15:47:56 -331.247169 12.798270 BFGS: 229 15:47:57 -331.977005 9.857603 BFGS: 230 15:47:58 -332.763101 6.463938 BFGS: 231 15:47:59 -333.492586 4.816793 BFGS: 232 15:47:59 -334.277614 4.266083 BFGS: 233 15:48:00 -334.784850 3.307012 BFGS: 234 15:48:01 -334.992125 2.901292 BFGS: 235 15:48:02 -335.061720 2.524914 BFGS: 236 15:48:02 -335.131814 1.447070 BFGS: 237 15:48:03 -335.140328 1.478810 BFGS: 238 15:48:04 -335.148150 1.670783 BFGS: 239 15:48:05 -335.153336 1.474932 BFGS: 240 15:48:06 -335.168821 0.873004 BFGS: 241 15:48:07 -335.172187 0.765651 BFGS: 242 15:48:07 -335.175053 0.876383 BFGS: 243 15:48:07 -335.176873 0.927650 BFGS: 244 15:48:08 -335.177986 0.954648 BFGS: 245 15:48:08 -335.178457 0.958997 BFGS: 246 15:48:09 -335.179824 0.984812 BFGS: 247 15:48:10 -335.180953 0.974353 BFGS: 248 15:48:10 -335.184397 1.030417 BFGS: 249 15:48:11 -335.188969 1.120357 BFGS: 250 15:48:12 -335.197123 0.992627 BFGS: 251 15:48:12 -335.203086 0.647385 BFGS: 252 15:48:12 -335.208057 0.322864 BFGS: 253 15:48:13 -335.211087 0.328374 BFGS: 254 15:48:14 -335.212794 0.222807 BFGS: 255 15:48:14 -335.213235 0.084553 BFGS: 256 15:48:14 -335.213288 0.012219 BFGS: 257 15:48:15 -335.213291 0.002131 BFGS: 258 15:48:15 -335.213291 0.000667 BFGS: 259 15:48:16 -335.213291 0.000142 BFGS: 260 15:48:16 -335.213291 0.000018 BFGS: 261 15:48:17 -335.213291 0.000002 BFGS: 262 15:48:18 -335.213291 0.000000 BFGS: 263 15:48:19 -335.213291 0.000000 BFGS: 264 15:48:19 -335.213291 0.000000 BFGS: 265 15:48:20 -335.213291 0.000000 Minimization converged after 265 steps. Maximum force component: 1.5168929528262814e-09 eV/Angstrom Maximum stress component: 2.626425183778995e-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 1.70895679e-32 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 0.00000000e+00 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 0.00000000e+00 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[2.343757751896152, -3.695386321638261e-17, -0.038967157908553075], [3.6719070387305815e-17, 2.344081662178598, 2.1999434020986956e-17], [0.09588572527285309, 7.19933673684681e-17, 5.767238976766266]]) forces = [[-1.51689295e-09 2.79821583e-26 3.44281517e-10] [ 1.51689295e-09 -2.79821583e-26 -3.44281517e-10] [-1.51689295e-09 2.79821583e-26 3.44281517e-10] [ 1.51689295e-09 -2.79821583e-26 -3.44281517e-10] [-8.92561635e-10 3.08145606e-26 1.32875398e-09] [ 8.92561635e-10 -3.08145606e-26 -1.32875398e-09] [-8.92561635e-10 3.08145606e-26 1.32875398e-09] [ 8.92561635e-10 -3.08145606e-26 -1.32875398e-09] [ 6.70260691e-10 -2.79673593e-26 -1.37668362e-09] [-6.70260691e-10 2.79673593e-26 1.37668362e-09] [ 6.70260691e-10 -2.79673593e-26 -1.37668362e-09] [-6.70260691e-10 2.79673593e-26 1.37668362e-09]] stress = [ 1.11159279e-10 3.87936690e-11 2.62642518e-10 -4.11806446e-29 -6.53385736e-12 -1.13055634e-27] energy per atom = -27.934440891391443 =============================================== 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.