element(s): ['B'] AFLOW prototype label: A_hR15_166_ac2h Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081228', '2.0673177', '0.86537159', '0.69320346', '0.1989522', '0.49400341', '0.16933466'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.86537159] [0.16475042 0.83524958 0.52845304] [0.10822292 0.89177708 0.38578049]] spacegroup = 166 cell = [[5.8081, 0, 0], [-2.90405, 5.0299621477204, 0], [0, 0, 12.0072]] ========================================= Step Time Energy fmax BFGS: 0 15:50:38 -91.663877 21.6548 BFGS: 1 15:50:38 -97.508876 20.4854 BFGS: 2 15:50:38 -101.763129 19.9573 BFGS: 3 15:50:38 -105.906384 18.9176 BFGS: 4 15:50:38 -109.298159 17.9126 BFGS: 5 15:50:39 -112.319493 16.7920 BFGS: 6 15:50:39 -115.114210 15.9587 BFGS: 7 15:50:39 -117.706707 15.0654 BFGS: 8 15:50:40 -120.156773 14.3444 BFGS: 9 15:50:40 -122.457193 13.7155 BFGS: 10 15:50:40 -124.716476 13.1761 BFGS: 11 15:50:40 -126.894499 12.6606 BFGS: 12 15:50:40 -129.000513 12.1783 BFGS: 13 15:50:40 -131.004959 12.1480 BFGS: 14 15:50:41 -132.852346 12.1330 BFGS: 15 15:50:42 -134.518542 12.0863 BFGS: 16 15:50:43 -136.701619 11.9484 BFGS: 17 15:50:44 -139.296009 11.8217 BFGS: 18 15:50:44 -141.299342 11.5784 BFGS: 19 15:50:45 -143.412806 11.3764 BFGS: 20 15:50:46 -145.229711 11.1467 BFGS: 21 15:50:46 -146.984108 10.9195 BFGS: 22 15:50:47 -148.686320 10.6950 BFGS: 23 15:50:47 -150.345192 10.4787 BFGS: 24 15:50:48 -151.947719 10.2714 BFGS: 25 15:50:48 -153.491395 10.0742 BFGS: 26 15:50:49 -154.977706 9.8885 BFGS: 27 15:50:49 -156.410006 9.7166 BFGS: 28 15:50:50 -157.793589 9.5664 BFGS: 29 15:50:50 -159.138143 9.4562 BFGS: 30 15:50:51 -160.461951 9.3857 BFGS: 31 15:50:51 -161.765990 9.1608 BFGS: 32 15:50:51 -162.948523 8.7742 BFGS: 33 15:50:51 -164.053963 8.5333 BFGS: 34 15:50:52 -165.125287 8.3897 BFGS: 35 15:50:52 -166.179754 8.2815 BFGS: 36 15:50:53 -167.218609 8.1874 BFGS: 37 15:50:53 -168.240089 8.1017 BFGS: 38 15:50:54 -169.243683 8.0228 BFGS: 39 15:50:54 -170.246913 7.9564 BFGS: 40 15:50:55 -171.238849 7.9029 BFGS: 41 15:50:55 -172.187844 7.8553 BFGS: 42 15:50:56 -173.060113 7.7989 BFGS: 43 15:50:56 -173.958529 7.7586 BFGS: 44 15:50:57 -174.785061 7.7058 BFGS: 45 15:50:57 -175.651737 7.6666 BFGS: 46 15:50:58 -176.504824 7.6284 BFGS: 47 15:50:58 -177.354850 7.5922 BFGS: 48 15:50:59 -178.216785 7.5602 BFGS: 49 15:50:59 -179.082173 7.5289 BFGS: 50 15:50:59 -179.977281 7.5041 BFGS: 51 15:51:00 -180.885621 7.4810 BFGS: 52 15:51:00 -181.826038 7.4643 BFGS: 53 15:51:01 -182.785464 7.4508 BFGS: 54 15:51:01 -183.766923 7.4393 BFGS: 55 15:51:01 -184.784729 7.4321 BFGS: 56 15:51:02 -185.841719 7.4289 BFGS: 57 15:51:02 -186.850985 7.4297 BFGS: 58 15:51:02 -187.813917 7.4336 BFGS: 59 15:51:03 -188.736873 7.4399 BFGS: 60 15:51:03 -189.626485 7.4479 BFGS: 61 15:51:04 -190.489110 7.4574 BFGS: 62 15:51:04 -191.330293 7.4678 BFGS: 63 15:51:04 -192.155335 7.4792 BFGS: 64 15:51:05 -192.967475 7.4913 BFGS: 65 15:51:05 -193.769563 7.5040 BFGS: 66 15:51:05 -194.563815 7.5173 BFGS: 67 15:51:06 -195.351956 7.5312 BFGS: 68 15:51:06 -196.135351 7.5455 BFGS: 69 15:51:07 -196.915108 7.5591 BFGS: 70 15:51:07 -197.695168 7.5745 BFGS: 71 15:51:08 -198.472002 7.5904 BFGS: 72 15:51:08 -199.246806 7.6067 BFGS: 73 15:51:09 -200.020578 7.6235 BFGS: 74 15:51:09 -200.794183 7.6407 BFGS: 75 15:51:10 -201.568401 7.6583 BFGS: 76 15:51:11 -202.343965 7.6762 BFGS: 77 15:51:11 -203.121582 7.6946 BFGS: 78 15:51:11 -203.901957 7.7133 BFGS: 79 15:51:11 -204.685797 7.7324 BFGS: 80 15:51:12 -205.473830 7.7519 BFGS: 81 15:51:12 -206.266802 7.7717 BFGS: 82 15:51:13 -207.065491 7.7920 BFGS: 83 15:51:13 -207.870699 7.8126 BFGS: 84 15:51:13 -208.683256 7.8338 BFGS: 85 15:51:14 -209.504012 7.8555 BFGS: 86 15:51:14 -210.333828 7.8778 BFGS: 87 15:51:15 -211.173560 7.9009 BFGS: 88 15:51:15 -212.024039 7.9252 BFGS: 89 15:51:16 -212.886035 7.9509 BFGS: 90 15:51:16 -213.760222 7.9787 BFGS: 91 15:51:16 -214.647115 8.0093 BFGS: 92 15:51:17 -215.546914 8.0440 BFGS: 93 15:51:17 -216.458356 8.0842 BFGS: 94 15:51:18 -217.399706 8.1321 BFGS: 95 15:51:18 -218.308858 8.1844 BFGS: 96 15:51:18 -219.176406 8.2373 BFGS: 97 15:51:19 -219.999217 8.2854 BFGS: 98 15:51:19 -220.782300 8.3232 BFGS: 99 15:51:19 -221.533236 8.3449 BFGS: 100 15:51:19 -222.269007 8.3400 BFGS: 101 15:51:20 -223.003024 8.3134 BFGS: 102 15:51:20 -223.746553 8.2544 BFGS: 103 15:51:21 -224.486085 8.1745 BFGS: 104 15:51:21 -225.206060 8.0957 BFGS: 105 15:51:22 -225.906828 8.0265 BFGS: 106 15:51:22 -226.587924 7.9710 BFGS: 107 15:51:23 -227.250629 7.9268 BFGS: 108 15:51:23 -227.893797 7.8923 BFGS: 109 15:51:24 -228.517125 7.8654 BFGS: 110 15:51:24 -229.121088 7.8443 BFGS: 111 15:51:25 -229.706701 7.8277 BFGS: 112 15:51:25 -230.275278 7.8146 BFGS: 113 15:51:26 -230.828244 7.8041 BFGS: 114 15:51:26 -231.366982 7.7901 BFGS: 115 15:51:27 -231.887514 7.7782 BFGS: 116 15:51:27 -232.399701 7.7697 BFGS: 117 15:51:28 -232.904341 7.7655 BFGS: 118 15:51:28 -233.394063 7.7562 BFGS: 119 15:51:28 -233.877723 7.7494 BFGS: 120 15:51:28 -234.357634 7.7477 BFGS: 121 15:51:29 -234.829748 7.7468 BFGS: 122 15:51:29 -235.294690 7.7465 BFGS: 123 15:51:30 -235.753020 7.7468 BFGS: 124 15:51:30 -236.205234 7.7474 BFGS: 125 15:51:30 -236.651767 7.7484 BFGS: 126 15:51:31 -237.089015 7.7454 BFGS: 127 15:51:31 -237.522479 7.7426 BFGS: 128 15:51:32 -237.956192 7.7441 BFGS: 129 15:51:32 -238.385251 7.7459 BFGS: 130 15:51:32 -238.798001 7.7363 BFGS: 131 15:51:33 -239.221763 7.7384 BFGS: 132 15:51:33 -239.637046 7.7372 BFGS: 133 15:51:33 -240.053180 7.7405 BFGS: 134 15:51:34 -240.464758 7.7446 BFGS: 135 15:51:34 -240.871640 7.7495 BFGS: 136 15:51:34 -241.273618 7.7554 BFGS: 137 15:51:35 -241.670388 7.7623 BFGS: 138 15:51:35 -242.045584 7.6728 BFGS: 139 15:51:35 -242.460891 7.6645 BFGS: 140 15:51:36 -242.849773 7.6358 BFGS: 141 15:51:36 -243.272168 7.6336 BFGS: 142 15:51:37 -243.692823 7.6349 BFGS: 143 15:51:37 -244.094383 7.6244 BFGS: 144 15:51:38 -244.513787 7.6319 BFGS: 145 15:51:38 -244.929575 7.6429 BFGS: 146 15:51:39 -245.340647 7.6568 BFGS: 147 15:51:39 -245.746503 7.6737 BFGS: 148 15:51:39 -246.146463 7.6942 BFGS: 149 15:51:40 -246.536338 7.7153 BFGS: 150 15:51:40 -246.924098 7.7376 BFGS: 151 15:51:40 -247.280423 7.7364 BFGS: 152 15:51:40 -247.664583 7.7542 BFGS: 153 15:51:40 -248.042353 7.7615 BFGS: 154 15:51:41 -248.414438 7.7574 BFGS: 155 15:51:41 -248.785920 7.7410 BFGS: 156 15:51:41 -249.155441 7.7080 BFGS: 157 15:51:41 -249.519307 7.6549 BFGS: 158 15:51:41 -249.888264 7.5879 BFGS: 159 15:51:41 -250.256537 7.5046 BFGS: 160 15:51:41 -250.624687 7.4078 BFGS: 161 15:51:41 -250.967969 7.2848 BFGS: 162 15:51:42 -251.336744 7.1720 BFGS: 163 15:51:42 -251.706337 7.0557 BFGS: 164 15:51:42 -252.076723 6.9384 BFGS: 165 15:51:43 -252.447757 6.8217 BFGS: 166 15:51:43 -252.819206 6.7066 BFGS: 167 15:51:43 -253.190780 6.5940 BFGS: 168 15:51:44 -253.553787 6.4798 BFGS: 169 15:51:44 -253.924289 6.3733 BFGS: 170 15:51:45 -254.293896 6.2694 BFGS: 171 15:51:45 -254.662289 6.1681 BFGS: 172 15:51:45 -255.029173 6.0691 BFGS: 173 15:51:46 -255.394271 5.9724 BFGS: 174 15:51:46 -255.757332 5.8777 BFGS: 175 15:51:47 -256.118124 5.7850 BFGS: 176 15:51:47 -256.476441 5.6941 BFGS: 177 15:51:47 -256.832094 5.6050 BFGS: 178 15:51:48 -257.184914 5.5175 BFGS: 179 15:51:48 -257.534748 5.4317 BFGS: 180 15:51:48 -257.881462 5.3475 BFGS: 181 15:51:49 -258.224938 5.2649 BFGS: 182 15:51:49 -258.565073 5.1841 BFGS: 183 15:51:50 -258.901780 5.1050 BFGS: 184 15:51:50 -259.234991 5.0276 BFGS: 185 15:51:51 -259.564654 4.9522 BFGS: 186 15:51:51 -259.890733 4.8787 BFGS: 187 15:51:51 -260.213208 4.8071 BFGS: 188 15:51:52 -260.532069 4.7376 BFGS: 189 15:51:52 -260.847312 4.6699 BFGS: 190 15:51:53 -261.158918 4.6037 BFGS: 191 15:51:53 -261.466833 4.5384 BFGS: 192 15:51:53 -261.770917 4.4728 BFGS: 193 15:51:54 -262.070880 4.4048 BFGS: 194 15:51:54 -262.366194 4.3317 BFGS: 195 15:51:55 -262.655993 4.2495 BFGS: 196 15:51:55 -262.939033 4.1539 BFGS: 197 15:51:56 -263.213789 4.0413 BFGS: 198 15:51:56 -263.478776 3.9109 BFGS: 199 15:51:56 -263.733029 3.7661 BFGS: 200 15:51:56 -263.976439 3.6140 BFGS: 201 15:51:56 -264.209695 3.4627 BFGS: 202 15:51:56 -264.433899 3.3187 BFGS: 203 15:51:56 -264.650169 3.1859 BFGS: 204 15:51:56 -264.859416 3.0656 BFGS: 205 15:51:56 -265.062304 2.9578 BFGS: 206 15:51:57 -265.259293 2.8612 BFGS: 207 15:51:57 -265.450706 2.7747 BFGS: 208 15:51:57 -265.636779 2.6968 BFGS: 209 15:51:57 -265.817696 2.6264 BFGS: 210 15:51:57 -265.993614 2.5624 BFGS: 211 15:51:57 -266.164674 2.5041 BFGS: 212 15:51:57 -266.331009 2.4506 BFGS: 213 15:51:57 -266.492751 2.4015 BFGS: 214 15:51:57 -266.650034 2.3563 BFGS: 215 15:51:58 -266.802994 2.3145 BFGS: 216 15:51:58 -266.951769 2.2760 BFGS: 217 15:51:58 -267.096507 2.2404 BFGS: 218 15:51:59 -267.237358 2.2075 BFGS: 219 15:51:59 -267.367989 1.9123 BFGS: 220 15:52:00 -267.499017 1.8849 BFGS: 221 15:52:00 -267.625713 1.8592 BFGS: 222 15:52:00 -267.748429 1.8348 BFGS: 223 15:52:01 -267.867444 1.8116 BFGS: 224 15:52:01 -267.982995 1.7895 BFGS: 225 15:52:01 -268.095298 1.7686 BFGS: 226 15:52:02 -268.204555 1.7489 BFGS: 227 15:52:02 -268.310959 1.7302 BFGS: 228 15:52:02 -268.414699 1.7124 BFGS: 229 15:52:02 -268.515954 1.6956 BFGS: 230 15:52:03 -268.614895 1.6796 BFGS: 231 15:52:03 -268.711685 1.6643 BFGS: 232 15:52:03 -268.806475 1.6495 BFGS: 233 15:52:04 -268.899403 1.6352 BFGS: 234 15:52:04 -268.990594 1.6211 BFGS: 235 15:52:05 -269.080160 1.6072 BFGS: 236 15:52:05 -269.168197 1.5934 BFGS: 237 15:52:06 -269.254788 1.5795 BFGS: 238 15:52:06 -269.339999 1.5654 BFGS: 239 15:52:06 -269.423886 1.5511 BFGS: 240 15:52:07 -269.506492 1.5364 BFGS: 241 15:52:07 -269.587846 1.5214 BFGS: 242 15:52:08 -269.667969 1.5060 BFGS: 243 15:52:08 -269.746873 1.4901 BFGS: 244 15:52:09 -269.824561 1.4737 BFGS: 245 15:52:09 -269.901030 1.4568 BFGS: 246 15:52:09 -269.975204 1.3097 BFGS: 247 15:52:09 -270.049783 1.3003 BFGS: 248 15:52:10 -270.123268 1.2832 BFGS: 249 15:52:10 -270.195296 1.2656 BFGS: 250 15:52:10 -270.265845 1.2475 BFGS: 251 15:52:11 -270.334890 1.2289 BFGS: 252 15:52:11 -270.402408 1.2098 BFGS: 253 15:52:11 -270.468373 1.1902 BFGS: 254 15:52:12 -270.532760 1.1702 BFGS: 255 15:52:12 -270.595545 1.1555 BFGS: 256 15:52:12 -270.656704 1.1582 BFGS: 257 15:52:12 -270.716214 1.1614 BFGS: 258 15:52:12 -270.774054 1.1649 BFGS: 259 15:52:13 -270.830207 1.1687 BFGS: 260 15:52:13 -270.884658 1.1728 BFGS: 261 15:52:13 -270.937394 1.1772 BFGS: 262 15:52:14 -270.988409 1.1819 BFGS: 263 15:52:14 -271.037701 1.1868 BFGS: 264 15:52:14 -271.085274 1.1920 BFGS: 265 15:52:15 -271.128818 1.1987 BFGS: 266 15:52:15 -271.173011 1.2042 BFGS: 267 15:52:15 -271.215536 1.2099 BFGS: 268 15:52:16 -271.256426 1.2156 BFGS: 269 15:52:16 -271.295723 1.2215 BFGS: 270 15:52:16 -271.333477 1.2275 BFGS: 271 15:52:16 -271.369748 1.2335 BFGS: 272 15:52:17 -271.404605 1.2395 BFGS: 273 15:52:17 -271.421367 1.2542 BFGS: 274 15:52:17 -271.453776 1.2599 BFGS: 275 15:52:17 -271.484997 1.2656 BFGS: 276 15:52:18 -271.515118 1.2712 BFGS: 277 15:52:18 -271.544230 1.2766 BFGS: 278 15:52:19 -271.572425 1.2819 BFGS: 279 15:52:19 -271.599794 1.2869 BFGS: 280 15:52:19 -271.626427 1.2918 BFGS: 281 15:52:19 -271.652407 1.2964 BFGS: 282 15:52:20 -271.683263 1.2978 BFGS: 283 15:52:20 -271.708210 1.3020 BFGS: 284 15:52:20 -271.731383 1.3065 BFGS: 285 15:52:21 -271.755545 1.3102 BFGS: 286 15:52:21 -271.779394 1.3136 BFGS: 287 15:52:21 -271.794358 1.3203 BFGS: 288 15:52:22 -271.817805 1.3234 BFGS: 289 15:52:22 -271.841051 1.3264 BFGS: 290 15:52:22 -271.860828 1.3306 BFGS: 291 15:52:23 -271.883796 1.3337 BFGS: 292 15:52:23 -271.903195 1.3933 BFGS: 293 15:52:23 -271.927023 1.3962 BFGS: 294 15:52:24 -271.956974 1.3958 BFGS: 295 15:52:24 -271.980358 1.3989 BFGS: 296 15:52:24 -272.003506 1.4020 BFGS: 297 15:52:24 -272.026443 1.4054 BFGS: 298 15:52:25 -272.049188 1.4089 BFGS: 299 15:52:25 -272.071759 1.4126 BFGS: 300 15:52:26 -272.092664 1.4170 BFGS: 301 15:52:26 -272.114945 1.4211 BFGS: 302 15:52:26 -272.137092 1.4255 BFGS: 303 15:52:27 -272.145451 1.4335 BFGS: 304 15:52:27 -272.167554 1.4382 BFGS: 305 15:52:27 -272.189563 1.4431 BFGS: 306 15:52:28 -272.211506 1.4483 BFGS: 307 15:52:28 -272.233415 1.4537 BFGS: 308 15:52:29 -272.255331 1.4593 BFGS: 309 15:52:29 -272.277311 1.4652 BFGS: 310 15:52:29 -272.293058 1.4740 BFGS: 311 15:52:30 -272.315104 1.4802 BFGS: 312 15:52:30 -272.337488 1.4866 BFGS: 313 15:52:30 -272.360377 1.4932 BFGS: 314 15:52:30 -272.378789 1.5008 BFGS: 315 15:52:31 -272.397616 1.5086 BFGS: 316 15:52:31 -272.424115 1.5154 BFGS: 317 15:52:31 -272.450464 1.5220 BFGS: 318 15:52:32 -272.483059 1.5289 BFGS: 319 15:52:32 -272.512707 1.5372 BFGS: 320 15:52:32 -272.522182 1.5554 BFGS: 321 15:52:33 -272.557884 1.5477 BFGS: 322 15:52:33 -272.593950 1.5391 BFGS: 323 15:52:33 -272.629325 1.5303 BFGS: 324 15:52:34 -272.664013 1.5212 BFGS: 325 15:52:34 -272.698014 1.5119 BFGS: 326 15:52:34 -272.731328 1.5023 BFGS: 327 15:52:35 -272.763952 1.4924 BFGS: 328 15:52:35 -272.795885 1.4823 BFGS: 329 15:52:35 -272.832850 1.4711 BFGS: 330 15:52:35 -272.863308 1.4604 BFGS: 331 15:52:35 -272.893070 1.4494 BFGS: 332 15:52:35 -272.922134 1.4382 BFGS: 333 15:52:35 -272.950505 1.4267 BFGS: 334 15:52:36 -272.983747 1.4139 BFGS: 335 15:52:36 -273.010659 1.4019 BFGS: 336 15:52:36 -273.041510 1.3886 BFGS: 337 15:52:36 -273.079618 1.3770 BFGS: 338 15:52:36 -273.104896 1.3427 BFGS: 339 15:52:36 -273.127014 1.3474 BFGS: 340 15:52:36 -273.160343 1.2702 BFGS: 341 15:52:37 -273.180982 1.2556 BFGS: 342 15:52:37 -273.198095 1.1817 BFGS: 343 15:52:37 -273.214011 1.1672 BFGS: 344 15:52:37 -273.228925 1.1523 BFGS: 345 15:52:38 -273.243013 1.1370 BFGS: 346 15:52:38 -273.268608 1.1225 BFGS: 347 15:52:38 -273.281628 1.1066 BFGS: 348 15:52:39 -273.294472 1.0904 BFGS: 349 15:52:39 -273.311522 1.0740 BFGS: 350 15:52:39 -273.348419 1.0491 BFGS: 351 15:52:40 -273.363306 1.0328 BFGS: 352 15:52:40 -273.379420 1.0174 BFGS: 353 15:52:40 -273.397538 1.0123 BFGS: 354 15:52:41 -273.420200 1.0233 BFGS: 355 15:52:41 -273.443494 1.0374 BFGS: 356 15:52:41 -273.469239 1.0526 BFGS: 357 15:52:42 -273.496832 1.0598 BFGS: 358 15:52:42 -273.525090 1.0412 BFGS: 359 15:52:42 -273.556457 1.0291 BFGS: 360 15:52:42 -273.577680 1.0446 BFGS: 361 15:52:43 -273.596635 1.0598 BFGS: 362 15:52:43 -273.613428 1.0747 BFGS: 363 15:52:43 -273.633874 1.0913 BFGS: 364 15:52:44 -273.653037 1.1060 BFGS: 365 15:52:44 -273.663811 1.1178 BFGS: 366 15:52:44 -273.673023 1.1316 BFGS: 367 15:52:45 -273.680834 1.1451 BFGS: 368 15:52:45 -273.693719 1.1617 BFGS: 369 15:52:45 -273.702521 1.1740 BFGS: 370 15:52:46 -273.707597 1.1866 BFGS: 371 15:52:46 -273.712564 1.2025 BFGS: 372 15:52:46 -273.718007 1.2215 BFGS: 373 15:52:47 -273.726787 1.2458 BFGS: 374 15:52:47 -273.737660 1.2756 BFGS: 375 15:52:47 -273.751243 1.3151 BFGS: 376 15:52:48 -273.766779 1.3740 BFGS: 377 15:52:48 -273.779331 1.4444 BFGS: 378 15:52:48 -273.787968 1.5069 BFGS: 379 15:52:48 -273.789486 1.5346 BFGS: 380 15:52:49 -273.792869 1.5310 BFGS: 381 15:52:49 -273.795153 1.5137 BFGS: 382 15:52:49 -273.797075 1.4983 BFGS: 383 15:52:49 -273.800069 1.4861 BFGS: 384 15:52:49 -273.803289 1.4917 BFGS: 385 15:52:49 -273.805621 1.5137 BFGS: 386 15:52:49 -273.806642 1.5316 BFGS: 387 15:52:49 -273.807174 1.5401 BFGS: 388 15:52:49 -273.807647 1.5429 BFGS: 389 15:52:49 -273.808197 1.5377 BFGS: 390 15:52:49 -273.808898 1.5205 BFGS: 391 15:52:49 -273.809359 1.5002 BFGS: 392 15:52:50 -273.809553 1.4887 BFGS: 393 15:52:50 -273.809635 1.4852 BFGS: 394 15:52:50 -273.809676 1.4843 BFGS: 395 15:52:50 -273.809694 1.4853 BFGS: 396 15:52:50 -273.809715 1.4887 BFGS: 397 15:52:50 -273.809723 1.4908 BFGS: 398 15:52:50 -273.809727 1.4927 BFGS: 399 15:52:50 -273.809729 1.4931 BFGS: 400 15:52:50 -273.809730 1.4935 BFGS: 401 15:52:50 -273.809730 1.4935 BFGS: 402 15:52:51 -273.809731 1.4932 BFGS: 403 15:52:51 -273.809733 1.4928 BFGS: 404 15:52:51 -273.809738 1.4922 BFGS: 405 15:52:51 -273.809750 1.4913 BFGS: 406 15:52:51 -273.809783 1.4897 BFGS: 407 15:52:52 -273.809867 1.4872 BFGS: 408 15:52:52 -273.810087 1.4834 BFGS: 409 15:52:52 -273.810654 1.4774 BFGS: 410 15:52:52 -273.802453 1.4673 BFGS: 411 15:52:53 -273.793936 1.4620 BFGS: 412 15:52:53 -273.803613 1.5937 BFGS: 413 15:52:53 -273.811367 1.4954 BFGS: 414 15:52:53 -273.848280 1.2070 BFGS: 415 15:52:54 -273.908756 1.1056 BFGS: 416 15:52:54 -273.974927 1.0310 BFGS: 417 15:52:54 -274.046130 1.0110 BFGS: 418 15:52:54 -274.123396 1.0099 BFGS: 419 15:52:55 -274.172267 1.0127 BFGS: 420 15:52:55 -274.280995 1.0036 BFGS: 421 15:52:55 -274.363542 1.0483 BFGS: 422 15:52:55 -274.501637 1.0324 BFGS: 423 15:52:56 -274.624004 1.0173 BFGS: 424 15:52:56 -274.753031 1.0013 BFGS: 425 15:52:56 -274.871174 0.9889 BFGS: 426 15:52:56 -274.986428 0.9771 BFGS: 427 15:52:56 -275.099037 0.9653 BFGS: 428 15:52:57 -275.209224 0.9529 BFGS: 429 15:52:57 -275.341270 0.9264 BFGS: 430 15:52:57 -275.454095 0.9056 BFGS: 431 15:52:57 -275.556199 0.8133 BFGS: 432 15:52:58 -275.666241 0.7796 BFGS: 433 15:52:58 -275.767227 0.7445 BFGS: 434 15:52:58 -275.863823 0.7032 BFGS: 435 15:52:58 -275.950013 0.6592 BFGS: 436 15:52:59 -276.028595 0.6891 BFGS: 437 15:52:59 -276.104530 0.5485 BFGS: 438 15:52:59 -276.169270 0.4969 BFGS: 439 15:52:59 -276.229017 0.4467 BFGS: 440 15:53:00 -276.280698 0.4084 BFGS: 441 15:53:00 -276.325093 0.3985 BFGS: 442 15:53:00 -276.368742 0.4015 BFGS: 443 15:53:01 -276.410963 0.3872 BFGS: 444 15:53:01 -276.446059 0.3158 BFGS: 445 15:53:01 -276.480998 0.2946 BFGS: 446 15:53:01 -276.512578 0.2861 BFGS: 447 15:53:02 -276.541186 0.2815 BFGS: 448 15:53:02 -276.567064 0.2799 BFGS: 449 15:53:02 -276.590397 0.2805 BFGS: 450 15:53:02 -276.595424 0.2866 BFGS: 451 15:53:03 -276.614755 0.2829 BFGS: 452 15:53:03 -276.631368 0.2855 BFGS: 453 15:53:03 -276.645624 0.2892 BFGS: 454 15:53:03 -276.655495 0.2776 BFGS: 455 15:53:03 -276.666508 0.2870 BFGS: 456 15:53:03 -276.675070 0.2901 BFGS: 457 15:53:03 -276.682125 0.2900 BFGS: 458 15:53:03 -276.687890 0.2865 BFGS: 459 15:53:03 -276.692533 0.2792 BFGS: 460 15:53:03 -276.696257 0.2672 BFGS: 461 15:53:03 -276.694223 0.2473 BFGS: 462 15:53:03 -276.697137 0.2185 BFGS: 463 15:53:04 -276.700347 0.1732 BFGS: 464 15:53:04 -276.704557 0.1032 BFGS: 465 15:53:04 -276.708315 0.0491 BFGS: 466 15:53:04 -276.710566 0.0487 BFGS: 467 15:53:04 -276.711136 0.0332 BFGS: 468 15:53:04 -276.711233 0.0209 BFGS: 469 15:53:04 -276.711281 0.0108 BFGS: 470 15:53:04 -276.711311 0.0026 BFGS: 471 15:53:04 -276.711317 0.0012 BFGS: 472 15:53:04 -276.711318 0.0002 BFGS: 473 15:53:04 -276.711318 0.0000 BFGS: 474 15:53:04 -276.711318 0.0000 BFGS: 475 15:53:04 -276.711318 0.0000 BFGS: 476 15:53:05 -276.711318 0.0000 BFGS: 477 15:53:05 -276.711318 0.0000 BFGS: 478 15:53:05 -276.711318 0.0000 BFGS: 479 15:53:05 -276.711318 0.0000 BFGS: 480 15:53:05 -276.711318 0.0000 BFGS: 481 15:53:05 -276.711318 0.0000 BFGS: 482 15:53:05 -276.711318 0.0000 BFGS: 483 15:53:05 -276.711318 0.0000 BFGS: 484 15:53:05 -276.711318 0.0000 BFGS: 485 15:53:05 -276.711318 0.0000 BFGS: 486 15:53:05 -276.711318 0.0000 BFGS: 487 15:53:05 -276.711318 0.0000 Minimization converged after 487 steps. Maximum force component: 3.838120063225811e-09 eV/Angstrom Maximum stress component: 1.0228055315981922e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.00000000e+00 0.00000000e+00 1.98584776e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.52656244e-32 8.54309342e-01] [0.00000000e+00 8.82887777e-17 1.45690658e-01] [6.66666667e-01 3.33333333e-01 1.87642675e-01] [6.66666667e-01 3.33333333e-01 4.79023992e-01] [3.33333333e-01 6.66666667e-01 5.20976008e-01] [3.33333333e-01 6.66666667e-01 8.12357325e-01] [1.64927658e-01 8.35072342e-01 4.79339513e-01] [1.64927658e-01 3.29855316e-01 4.79339513e-01] [6.70144684e-01 8.35072342e-01 4.79339513e-01] [8.35072342e-01 1.64927658e-01 5.20660487e-01] [3.29855316e-01 1.64927658e-01 5.20660487e-01] [8.35072342e-01 6.70144684e-01 5.20660487e-01] [8.31594325e-01 1.68405675e-01 8.12672847e-01] [8.31594325e-01 6.63188650e-01 8.12672847e-01] [3.36811350e-01 1.68405675e-01 8.12672847e-01] [5.01739008e-01 4.98260992e-01 8.53993820e-01] [9.96521983e-01 4.98260992e-01 8.53993820e-01] [5.01739008e-01 3.47801684e-03 8.53993820e-01] [4.98260992e-01 5.01739008e-01 1.46006180e-01] [4.98260992e-01 9.96521983e-01 1.46006180e-01] [3.47801684e-03 5.01739008e-01 1.46006180e-01] [1.68405675e-01 8.31594325e-01 1.87327153e-01] [6.63188650e-01 8.31594325e-01 1.87327153e-01] [1.68405675e-01 3.36811350e-01 1.87327153e-01] [1.08015380e-01 8.91984620e-01 3.73685060e-01] [1.08015380e-01 2.16030760e-01 3.73685060e-01] [7.83969240e-01 8.91984620e-01 3.73685060e-01] [8.91984620e-01 1.08015380e-01 6.26314940e-01] [2.16030760e-01 1.08015380e-01 6.26314940e-01] [8.91984620e-01 7.83969240e-01 6.26314940e-01] [7.74682047e-01 2.25317953e-01 7.07018394e-01] [7.74682047e-01 5.49364093e-01 7.07018394e-01] [4.50635907e-01 2.25317953e-01 7.07018394e-01] [5.58651287e-01 4.41348713e-01 9.59648273e-01] [8.82697427e-01 4.41348713e-01 9.59648273e-01] [5.58651287e-01 1.17302573e-01 9.59648273e-01] [4.41348713e-01 5.58651287e-01 4.03517270e-02] [4.41348713e-01 8.82697427e-01 4.03517270e-02] [1.17302573e-01 5.58651287e-01 4.03517270e-02] [2.25317953e-01 7.74682047e-01 2.92981606e-01] [5.49364093e-01 7.74682047e-01 2.92981606e-01] [2.25317953e-01 4.50635907e-01 2.92981606e-01]] cellpar = Cell([[6.141828910570802, -1.4175846538230333e-17, -1.1555984713504718e-32], [-3.070914455285401, 5.318979862252033, -1.8177375980009115e-32], [-1.65066885735383e-32, -2.3884074615775685e-31, 16.459129421860037]]) forces = [[-8.46733633e-25 4.88861891e-25 -6.08565165e-58] [-7.40891929e-25 4.88861891e-25 3.78185354e-25] [-8.46733633e-25 4.88861891e-25 -6.08565165e-58] [ 1.41122272e-25 -2.44430946e-25 3.83812006e-09] [-3.52805681e-25 1.22215473e-25 -3.83812006e-09] [ 1.76402840e-25 -2.44430946e-25 3.83812006e-09] [-2.46963976e-25 5.62655142e-41 -3.83812006e-09] [ 1.49942414e-25 -2.44430946e-25 3.83812006e-09] [-2.91064686e-25 5.63673023e-41 -3.83812006e-09] [ 1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-3.44060703e-25 1.55648657e-09 -1.78867746e-09] [-1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-1.34795691e-09 7.78243284e-10 1.78867746e-09] [ 1.34795691e-09 7.78243284e-10 1.78867746e-09] [ 6.13553219e-25 -1.55648657e-09 1.78867746e-09] [ 1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-1.37265550e-25 1.55648657e-09 -1.78867746e-09] [-1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-1.34795691e-09 7.78243284e-10 1.78867746e-09] [ 1.34795691e-09 7.78243284e-10 1.78867746e-09] [-2.14970063e-26 -1.55648657e-09 1.78867746e-09] [ 1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-1.92630530e-25 1.55648657e-09 -1.78867746e-09] [-1.34795691e-09 -7.78243284e-10 -1.78867746e-09] [-1.34795691e-09 7.78243284e-10 1.78867746e-09] [ 1.34795691e-09 7.78243284e-10 1.78867746e-09] [ 3.38679734e-26 -1.55648657e-09 1.78867746e-09] [-2.62542108e-10 1.51578757e-10 -1.88885642e-09] [-3.34238830e-26 -3.03157514e-10 -1.88885642e-09] [ 2.62542108e-10 1.51578757e-10 -1.88885642e-09] [ 2.62542108e-10 -1.51578757e-10 1.88885642e-09] [-2.62542108e-10 -1.51578757e-10 1.88885642e-09] [-4.59573952e-26 3.03157514e-10 1.88885642e-09] [-2.62542108e-10 1.51578757e-10 -1.88885642e-09] [ 6.26675609e-27 -3.03157514e-10 -1.88885642e-09] [ 2.62542108e-10 1.51578757e-10 -1.88885642e-09] [ 2.62542108e-10 -1.51578757e-10 1.88885642e-09] [-2.62542108e-10 -1.51578757e-10 1.88885642e-09] [ 3.34238830e-26 3.03157514e-10 1.88885642e-09] [-2.62542108e-10 1.51578757e-10 -1.88885642e-09] [-4.54320322e-26 -3.03157514e-10 -1.88885642e-09] [ 2.62542108e-10 1.51578757e-10 -1.88885642e-09] [ 2.62542108e-10 -1.51578757e-10 1.88885642e-09] [-2.62542108e-10 -1.51578757e-10 1.88885642e-09] [-6.26675609e-27 3.03157514e-10 1.88885642e-09]] stress = [-1.00567763e-10 -1.00567763e-10 1.02280553e-09 5.24919414e-28 9.09187095e-28 -3.76294191e-26] energy per atom = -6.125879611013261 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0