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 16:40:52 -91.663877 21.654799 BFGS: 1 16:40:52 -97.508876 20.485449 BFGS: 2 16:40:52 -101.763129 19.957344 BFGS: 3 16:40:52 -105.906384 18.917590 BFGS: 4 16:40:53 -109.298159 17.912642 BFGS: 5 16:40:53 -112.319493 16.791991 BFGS: 6 16:40:53 -115.114210 15.958709 BFGS: 7 16:40:54 -117.706707 15.065437 BFGS: 8 16:40:54 -120.156773 14.344365 BFGS: 9 16:40:55 -122.457193 13.715542 BFGS: 10 16:40:55 -124.716476 13.176064 BFGS: 11 16:40:56 -126.894499 12.660616 BFGS: 12 16:40:56 -129.000513 12.178297 BFGS: 13 16:40:57 -131.004959 12.147977 BFGS: 14 16:40:57 -132.852346 12.133029 BFGS: 15 16:40:57 -134.518542 12.086289 BFGS: 16 16:40:58 -136.701619 11.948379 BFGS: 17 16:40:58 -139.296009 11.821699 BFGS: 18 16:40:58 -141.299342 11.578411 BFGS: 19 16:40:58 -143.412806 11.376372 BFGS: 20 16:40:58 -145.229711 11.146736 BFGS: 21 16:40:58 -146.984108 10.919472 BFGS: 22 16:40:58 -148.686320 10.695011 BFGS: 23 16:40:59 -150.345192 10.478674 BFGS: 24 16:40:59 -151.947719 10.271374 BFGS: 25 16:40:59 -153.491395 10.074239 BFGS: 26 16:40:59 -154.977706 9.888462 BFGS: 27 16:40:59 -156.410006 9.716630 BFGS: 28 16:41:00 -157.793589 9.566385 BFGS: 29 16:41:00 -159.138143 9.456160 BFGS: 30 16:41:00 -160.461951 9.385680 BFGS: 31 16:41:00 -161.765990 9.160831 BFGS: 32 16:41:00 -162.948523 8.774156 BFGS: 33 16:41:00 -164.053963 8.533345 BFGS: 34 16:41:00 -165.125287 8.389742 BFGS: 35 16:41:00 -166.179754 8.281484 BFGS: 36 16:41:00 -167.218609 8.187386 BFGS: 37 16:41:00 -168.240089 8.101679 BFGS: 38 16:41:01 -169.243683 8.022831 BFGS: 39 16:41:01 -170.246913 7.956413 BFGS: 40 16:41:01 -171.238849 7.902894 BFGS: 41 16:41:01 -172.187844 7.855310 BFGS: 42 16:41:01 -173.060113 7.798905 BFGS: 43 16:41:01 -173.958529 7.758591 BFGS: 44 16:41:01 -174.785061 7.705764 BFGS: 45 16:41:01 -175.651737 7.666578 BFGS: 46 16:41:01 -176.504824 7.628438 BFGS: 47 16:41:02 -177.354850 7.592172 BFGS: 48 16:41:02 -178.216785 7.560212 BFGS: 49 16:41:02 -179.082173 7.528861 BFGS: 50 16:41:02 -179.977281 7.504058 BFGS: 51 16:41:02 -180.885621 7.481037 BFGS: 52 16:41:02 -181.826038 7.464322 BFGS: 53 16:41:02 -182.785464 7.450754 BFGS: 54 16:41:02 -183.766923 7.439317 BFGS: 55 16:41:02 -184.784729 7.432056 BFGS: 56 16:41:02 -185.841719 7.428930 BFGS: 57 16:41:02 -186.850985 7.429729 BFGS: 58 16:41:03 -187.813917 7.433611 BFGS: 59 16:41:03 -188.736873 7.439866 BFGS: 60 16:41:03 -189.626485 7.447932 BFGS: 61 16:41:03 -190.489110 7.457384 BFGS: 62 16:41:03 -191.330293 7.467774 BFGS: 63 16:41:03 -192.155335 7.479176 BFGS: 64 16:41:03 -192.967475 7.491290 BFGS: 65 16:41:03 -193.769563 7.504031 BFGS: 66 16:41:03 -194.563815 7.517341 BFGS: 67 16:41:03 -195.351956 7.531183 BFGS: 68 16:41:03 -196.135351 7.545530 BFGS: 69 16:41:04 -196.915108 7.559127 BFGS: 70 16:41:04 -197.695168 7.574518 BFGS: 71 16:41:04 -198.472002 7.590395 BFGS: 72 16:41:04 -199.246806 7.606726 BFGS: 73 16:41:04 -200.020578 7.623490 BFGS: 74 16:41:04 -200.794183 7.640669 BFGS: 75 16:41:04 -201.568401 7.658250 BFGS: 76 16:41:04 -202.343965 7.676222 BFGS: 77 16:41:04 -203.121582 7.694576 BFGS: 78 16:41:04 -203.901957 7.713305 BFGS: 79 16:41:05 -204.685797 7.732407 BFGS: 80 16:41:05 -205.473830 7.751880 BFGS: 81 16:41:05 -206.266802 7.771732 BFGS: 82 16:41:05 -207.065491 7.791978 BFGS: 83 16:41:05 -207.870699 7.812644 BFGS: 84 16:41:05 -208.683256 7.833778 BFGS: 85 16:41:05 -209.504012 7.855452 BFGS: 86 16:41:05 -210.333828 7.877780 BFGS: 87 16:41:05 -211.173560 7.900935 BFGS: 88 16:41:05 -212.024039 7.925177 BFGS: 89 16:41:05 -212.886035 7.950893 BFGS: 90 16:41:05 -213.760222 7.978654 BFGS: 91 16:41:06 -214.647115 8.009287 BFGS: 92 16:41:06 -215.546914 8.043958 BFGS: 93 16:41:06 -216.458356 8.084197 BFGS: 94 16:41:06 -217.399706 8.132125 BFGS: 95 16:41:06 -218.308858 8.184369 BFGS: 96 16:41:06 -219.176406 8.237273 BFGS: 97 16:41:06 -219.999217 8.285450 BFGS: 98 16:41:06 -220.782300 8.323194 BFGS: 99 16:41:06 -221.533236 8.344940 BFGS: 100 16:41:06 -222.269007 8.340021 BFGS: 101 16:41:06 -223.003024 8.313447 BFGS: 102 16:41:07 -223.746553 8.254361 BFGS: 103 16:41:07 -224.486085 8.174495 BFGS: 104 16:41:07 -225.206060 8.095689 BFGS: 105 16:41:07 -225.906828 8.026497 BFGS: 106 16:41:07 -226.587924 7.970951 BFGS: 107 16:41:07 -227.250629 7.926836 BFGS: 108 16:41:07 -227.893797 7.892320 BFGS: 109 16:41:08 -228.517125 7.865404 BFGS: 110 16:41:08 -229.121088 7.844339 BFGS: 111 16:41:08 -229.706701 7.827740 BFGS: 112 16:41:08 -230.275278 7.814571 BFGS: 113 16:41:08 -230.828244 7.804081 BFGS: 114 16:41:08 -231.366982 7.790129 BFGS: 115 16:41:08 -231.887514 7.778152 BFGS: 116 16:41:08 -232.399701 7.769709 BFGS: 117 16:41:08 -232.904341 7.765489 BFGS: 118 16:41:08 -233.394063 7.756214 BFGS: 119 16:41:09 -233.877723 7.749370 BFGS: 120 16:41:09 -234.357634 7.747655 BFGS: 121 16:41:09 -234.829748 7.746758 BFGS: 122 16:41:09 -235.294690 7.746503 BFGS: 123 16:41:09 -235.753020 7.746754 BFGS: 124 16:41:09 -236.205234 7.747409 BFGS: 125 16:41:09 -236.651767 7.748396 BFGS: 126 16:41:10 -237.089015 7.745414 BFGS: 127 16:41:10 -237.522479 7.742623 BFGS: 128 16:41:10 -237.956192 7.744085 BFGS: 129 16:41:10 -238.385251 7.745912 BFGS: 130 16:41:10 -238.798001 7.736265 BFGS: 131 16:41:10 -239.221763 7.738411 BFGS: 132 16:41:10 -239.637046 7.737201 BFGS: 133 16:41:10 -240.053180 7.740508 BFGS: 134 16:41:10 -240.464758 7.744591 BFGS: 135 16:41:10 -240.871640 7.749526 BFGS: 136 16:41:10 -241.273618 7.755402 BFGS: 137 16:41:10 -241.670388 7.762318 BFGS: 138 16:41:10 -242.045584 7.672802 BFGS: 139 16:41:11 -242.460891 7.664519 BFGS: 140 16:41:11 -242.849773 7.635772 BFGS: 141 16:41:11 -243.272168 7.633640 BFGS: 142 16:41:11 -243.692823 7.634880 BFGS: 143 16:41:11 -244.094383 7.624435 BFGS: 144 16:41:11 -244.513787 7.631860 BFGS: 145 16:41:11 -244.929575 7.642874 BFGS: 146 16:41:11 -245.340647 7.656793 BFGS: 147 16:41:11 -245.746503 7.673651 BFGS: 148 16:41:11 -246.146463 7.694180 BFGS: 149 16:41:11 -246.536338 7.715316 BFGS: 150 16:41:11 -246.924098 7.737611 BFGS: 151 16:41:11 -247.280423 7.736429 BFGS: 152 16:41:12 -247.664583 7.754151 BFGS: 153 16:41:12 -248.042353 7.761497 BFGS: 154 16:41:12 -248.414438 7.757370 BFGS: 155 16:41:12 -248.785920 7.741014 BFGS: 156 16:41:12 -249.155441 7.707953 BFGS: 157 16:41:12 -249.519307 7.654877 BFGS: 158 16:41:12 -249.888264 7.587918 BFGS: 159 16:41:12 -250.256537 7.504592 BFGS: 160 16:41:12 -250.624687 7.407786 BFGS: 161 16:41:12 -250.967969 7.284796 BFGS: 162 16:41:12 -251.336744 7.171953 BFGS: 163 16:41:12 -251.706337 7.055721 BFGS: 164 16:41:12 -252.076723 6.938405 BFGS: 165 16:41:13 -252.447757 6.821674 BFGS: 166 16:41:13 -252.819206 6.706636 BFGS: 167 16:41:13 -253.190780 6.593955 BFGS: 168 16:41:13 -253.553787 6.479782 BFGS: 169 16:41:13 -253.924289 6.373266 BFGS: 170 16:41:13 -254.293896 6.269397 BFGS: 171 16:41:13 -254.662289 6.168060 BFGS: 172 16:41:13 -255.029173 6.069106 BFGS: 173 16:41:13 -255.394271 5.972377 BFGS: 174 16:41:13 -255.757332 5.877719 BFGS: 175 16:41:13 -256.118124 5.785001 BFGS: 176 16:41:13 -256.476441 5.694110 BFGS: 177 16:41:13 -256.832094 5.604960 BFGS: 178 16:41:13 -257.184914 5.517492 BFGS: 179 16:41:14 -257.534748 5.431671 BFGS: 180 16:41:14 -257.881462 5.347486 BFGS: 181 16:41:14 -258.224938 5.264948 BFGS: 182 16:41:14 -258.565073 5.184091 BFGS: 183 16:41:14 -258.901780 5.104966 BFGS: 184 16:41:14 -259.234991 5.027639 BFGS: 185 16:41:14 -259.564654 4.952184 BFGS: 186 16:41:14 -259.890733 4.878671 BFGS: 187 16:41:14 -260.213208 4.807145 BFGS: 188 16:41:14 -260.532069 4.737594 BFGS: 189 16:41:14 -260.847312 4.669892 BFGS: 190 16:41:14 -261.158918 4.603715 BFGS: 191 16:41:14 -261.466833 4.538398 BFGS: 192 16:41:14 -261.770917 4.472754 BFGS: 193 16:41:14 -262.070880 4.404837 BFGS: 194 16:41:15 -262.366194 4.331731 BFGS: 195 16:41:15 -262.655993 4.249542 BFGS: 196 16:41:15 -262.939033 4.153898 BFGS: 197 16:41:15 -263.213789 4.041267 BFGS: 198 16:41:15 -263.478776 3.910878 BFGS: 199 16:41:15 -263.733029 3.766131 BFGS: 200 16:41:15 -263.976439 3.614031 BFGS: 201 16:41:15 -264.209695 3.462689 BFGS: 202 16:41:15 -264.433899 3.318685 BFGS: 203 16:41:15 -264.650169 3.185873 BFGS: 204 16:41:15 -264.859416 3.065642 BFGS: 205 16:41:15 -265.062304 2.957769 BFGS: 206 16:41:15 -265.259293 2.861214 BFGS: 207 16:41:15 -265.450706 2.774654 BFGS: 208 16:41:16 -265.636779 2.696765 BFGS: 209 16:41:16 -265.817696 2.626356 BFGS: 210 16:41:16 -265.993614 2.562405 BFGS: 211 16:41:16 -266.164674 2.504059 BFGS: 212 16:41:16 -266.331009 2.450619 BFGS: 213 16:41:16 -266.492751 2.401514 BFGS: 214 16:41:16 -266.650034 2.356282 BFGS: 215 16:41:16 -266.802994 2.314547 BFGS: 216 16:41:16 -266.951769 2.276005 BFGS: 217 16:41:16 -267.096507 2.240405 BFGS: 218 16:41:16 -267.237358 2.207540 BFGS: 219 16:41:16 -267.367989 1.912287 BFGS: 220 16:41:16 -267.499017 1.884880 BFGS: 221 16:41:16 -267.625713 1.859215 BFGS: 222 16:41:16 -267.748429 1.834802 BFGS: 223 16:41:17 -267.867444 1.811576 BFGS: 224 16:41:17 -267.982995 1.789524 BFGS: 225 16:41:17 -268.095298 1.768628 BFGS: 226 16:41:17 -268.204555 1.748855 BFGS: 227 16:41:17 -268.310959 1.730150 BFGS: 228 16:41:17 -268.414699 1.712439 BFGS: 229 16:41:17 -268.515954 1.695630 BFGS: 230 16:41:17 -268.614895 1.679618 BFGS: 231 16:41:17 -268.711685 1.664285 BFGS: 232 16:41:17 -268.806475 1.649506 BFGS: 233 16:41:17 -268.899403 1.635152 BFGS: 234 16:41:17 -268.990594 1.621092 BFGS: 235 16:41:17 -269.080160 1.607202 BFGS: 236 16:41:17 -269.168197 1.593360 BFGS: 237 16:41:17 -269.254788 1.579457 BFGS: 238 16:41:17 -269.339999 1.565392 BFGS: 239 16:41:18 -269.423886 1.551078 BFGS: 240 16:41:18 -269.506492 1.536443 BFGS: 241 16:41:18 -269.587846 1.521427 BFGS: 242 16:41:18 -269.667969 1.505983 BFGS: 243 16:41:18 -269.746873 1.490079 BFGS: 244 16:41:18 -269.824561 1.473691 BFGS: 245 16:41:18 -269.901030 1.456811 BFGS: 246 16:41:18 -269.975204 1.309744 BFGS: 247 16:41:18 -270.049783 1.300280 BFGS: 248 16:41:18 -270.123268 1.283153 BFGS: 249 16:41:18 -270.195296 1.265563 BFGS: 250 16:41:18 -270.265845 1.247474 BFGS: 251 16:41:18 -270.334890 1.228883 BFGS: 252 16:41:18 -270.402408 1.209798 BFGS: 253 16:41:18 -270.468373 1.190234 BFGS: 254 16:41:19 -270.532760 1.170210 BFGS: 255 16:41:19 -270.595545 1.155454 BFGS: 256 16:41:19 -270.656704 1.158236 BFGS: 257 16:41:19 -270.716214 1.161382 BFGS: 258 16:41:19 -270.774054 1.164874 BFGS: 259 16:41:19 -270.830207 1.168691 BFGS: 260 16:41:19 -270.884658 1.172814 BFGS: 261 16:41:19 -270.937394 1.177222 BFGS: 262 16:41:19 -270.988409 1.181897 BFGS: 263 16:41:19 -271.037701 1.186818 BFGS: 264 16:41:19 -271.085274 1.191962 BFGS: 265 16:41:19 -271.128818 1.198719 BFGS: 266 16:41:19 -271.173011 1.204211 BFGS: 267 16:41:19 -271.215536 1.209861 BFGS: 268 16:41:19 -271.256426 1.215644 BFGS: 269 16:41:19 -271.295723 1.221530 BFGS: 270 16:41:20 -271.333477 1.227491 BFGS: 271 16:41:20 -271.369748 1.233496 BFGS: 272 16:41:20 -271.404605 1.239510 BFGS: 273 16:41:20 -271.421367 1.254165 BFGS: 274 16:41:20 -271.453776 1.259917 BFGS: 275 16:41:20 -271.484997 1.265600 BFGS: 276 16:41:20 -271.515118 1.271176 BFGS: 277 16:41:20 -271.544230 1.276612 BFGS: 278 16:41:20 -271.572425 1.281877 BFGS: 279 16:41:20 -271.599794 1.286943 BFGS: 280 16:41:20 -271.626427 1.291789 BFGS: 281 16:41:20 -271.652407 1.296398 BFGS: 282 16:41:20 -271.683263 1.297840 BFGS: 283 16:41:20 -271.708210 1.302004 BFGS: 284 16:41:20 -271.731383 1.306471 BFGS: 285 16:41:20 -271.755545 1.310156 BFGS: 286 16:41:21 -271.779394 1.313645 BFGS: 287 16:41:21 -271.794358 1.320266 BFGS: 288 16:41:21 -271.817805 1.323389 BFGS: 289 16:41:21 -271.841051 1.326439 BFGS: 290 16:41:21 -271.860828 1.330643 BFGS: 291 16:41:21 -271.883796 1.333655 BFGS: 292 16:41:21 -271.903195 1.393348 BFGS: 293 16:41:21 -271.927023 1.396167 BFGS: 294 16:41:21 -271.956974 1.395831 BFGS: 295 16:41:21 -271.980358 1.398863 BFGS: 296 16:41:21 -272.003506 1.402036 BFGS: 297 16:41:21 -272.026443 1.405373 BFGS: 298 16:41:21 -272.049188 1.408893 BFGS: 299 16:41:21 -272.071759 1.412612 BFGS: 300 16:41:21 -272.092664 1.416960 BFGS: 301 16:41:21 -272.114945 1.421098 BFGS: 302 16:41:22 -272.137092 1.425468 BFGS: 303 16:41:22 -272.145451 1.433491 BFGS: 304 16:41:22 -272.167554 1.438177 BFGS: 305 16:41:22 -272.189563 1.443107 BFGS: 306 16:41:22 -272.211506 1.448280 BFGS: 307 16:41:22 -272.233415 1.453693 BFGS: 308 16:41:22 -272.255331 1.459339 BFGS: 309 16:41:22 -272.277311 1.465212 BFGS: 310 16:41:22 -272.293058 1.473966 BFGS: 311 16:41:22 -272.315104 1.480197 BFGS: 312 16:41:22 -272.337488 1.486618 BFGS: 313 16:41:22 -272.360377 1.493217 BFGS: 314 16:41:22 -272.378789 1.500820 BFGS: 315 16:41:22 -272.397616 1.508568 BFGS: 316 16:41:22 -272.424115 1.515430 BFGS: 317 16:41:22 -272.450464 1.521969 BFGS: 318 16:41:23 -272.483059 1.528920 BFGS: 319 16:41:23 -272.512707 1.537193 BFGS: 320 16:41:23 -272.522182 1.555435 BFGS: 321 16:41:23 -272.557884 1.547679 BFGS: 322 16:41:23 -272.593950 1.539123 BFGS: 323 16:41:23 -272.629325 1.530308 BFGS: 324 16:41:23 -272.664013 1.521232 BFGS: 325 16:41:23 -272.698014 1.511893 BFGS: 326 16:41:23 -272.731328 1.502291 BFGS: 327 16:41:23 -272.763952 1.492422 BFGS: 328 16:41:23 -272.795885 1.482287 BFGS: 329 16:41:23 -272.832850 1.471051 BFGS: 330 16:41:23 -272.863308 1.460384 BFGS: 331 16:41:23 -272.893070 1.449440 BFGS: 332 16:41:23 -272.922134 1.438218 BFGS: 333 16:41:23 -272.950505 1.426714 BFGS: 334 16:41:24 -272.983747 1.413939 BFGS: 335 16:41:24 -273.010659 1.401857 BFGS: 336 16:41:24 -273.041510 1.388560 BFGS: 337 16:41:24 -273.079618 1.377011 BFGS: 338 16:41:24 -273.104896 1.342730 BFGS: 339 16:41:24 -273.127014 1.347442 BFGS: 340 16:41:24 -273.160343 1.270241 BFGS: 341 16:41:24 -273.180982 1.255597 BFGS: 342 16:41:24 -273.198095 1.181729 BFGS: 343 16:41:24 -273.214011 1.167166 BFGS: 344 16:41:24 -273.228925 1.152273 BFGS: 345 16:41:24 -273.243013 1.137043 BFGS: 346 16:41:24 -273.268608 1.122490 BFGS: 347 16:41:24 -273.281628 1.106558 BFGS: 348 16:41:24 -273.294472 1.090405 BFGS: 349 16:41:24 -273.311522 1.073951 BFGS: 350 16:41:25 -273.348419 1.049138 BFGS: 351 16:41:25 -273.363306 1.032811 BFGS: 352 16:41:25 -273.379420 1.017433 BFGS: 353 16:41:25 -273.397538 1.012286 BFGS: 354 16:41:25 -273.420200 1.023253 BFGS: 355 16:41:25 -273.443494 1.037388 BFGS: 356 16:41:25 -273.469239 1.052570 BFGS: 357 16:41:25 -273.496832 1.059816 BFGS: 358 16:41:25 -273.525090 1.041161 BFGS: 359 16:41:25 -273.556457 1.029079 BFGS: 360 16:41:25 -273.577680 1.044622 BFGS: 361 16:41:25 -273.596635 1.059840 BFGS: 362 16:41:25 -273.613428 1.074683 BFGS: 363 16:41:25 -273.633874 1.091314 BFGS: 364 16:41:25 -273.653037 1.106016 BFGS: 365 16:41:26 -273.663811 1.117792 BFGS: 366 16:41:26 -273.673023 1.131614 BFGS: 367 16:41:26 -273.680834 1.145061 BFGS: 368 16:41:26 -273.693719 1.161676 BFGS: 369 16:41:26 -273.702521 1.174040 BFGS: 370 16:41:26 -273.707597 1.186618 BFGS: 371 16:41:26 -273.712564 1.202510 BFGS: 372 16:41:26 -273.718007 1.221460 BFGS: 373 16:41:26 -273.726787 1.245760 BFGS: 374 16:41:26 -273.737660 1.275629 BFGS: 375 16:41:26 -273.751243 1.315052 BFGS: 376 16:41:27 -273.766779 1.374027 BFGS: 377 16:41:27 -273.779331 1.444418 BFGS: 378 16:41:27 -273.787968 1.506914 BFGS: 379 16:41:27 -273.789486 1.534577 BFGS: 380 16:41:27 -273.792869 1.531047 BFGS: 381 16:41:27 -273.795153 1.513688 BFGS: 382 16:41:27 -273.797075 1.498301 BFGS: 383 16:41:27 -273.800069 1.486117 BFGS: 384 16:41:27 -273.803289 1.491712 BFGS: 385 16:41:27 -273.805621 1.513687 BFGS: 386 16:41:27 -273.806642 1.531553 BFGS: 387 16:41:27 -273.807174 1.540064 BFGS: 388 16:41:27 -273.807647 1.542881 BFGS: 389 16:41:27 -273.808197 1.537729 BFGS: 390 16:41:27 -273.808898 1.520498 BFGS: 391 16:41:28 -273.809359 1.500184 BFGS: 392 16:41:28 -273.809553 1.488739 BFGS: 393 16:41:28 -273.809635 1.485169 BFGS: 394 16:41:28 -273.809676 1.484287 BFGS: 395 16:41:28 -273.809694 1.485295 BFGS: 396 16:41:28 -273.809715 1.488678 BFGS: 397 16:41:28 -273.809723 1.490834 BFGS: 398 16:41:28 -273.809727 1.492690 BFGS: 399 16:41:28 -273.809729 1.493140 BFGS: 400 16:41:28 -273.809730 1.493502 BFGS: 401 16:41:28 -273.809730 1.493477 BFGS: 402 16:41:28 -273.809731 1.493164 BFGS: 403 16:41:28 -273.809733 1.492848 BFGS: 404 16:41:28 -273.809738 1.492206 BFGS: 405 16:41:28 -273.809750 1.491258 BFGS: 406 16:41:29 -273.809783 1.489694 BFGS: 407 16:41:29 -273.809867 1.487245 BFGS: 408 16:41:29 -273.810087 1.483384 BFGS: 409 16:41:29 -273.810654 1.477420 BFGS: 410 16:41:29 -273.802453 1.467325 BFGS: 411 16:41:29 -273.793936 1.461992 BFGS: 412 16:41:29 -273.803613 1.593681 BFGS: 413 16:41:29 -273.811367 1.495398 BFGS: 414 16:41:29 -273.848280 1.206998 BFGS: 415 16:41:29 -273.908756 1.105577 BFGS: 416 16:41:29 -273.974927 1.030983 BFGS: 417 16:41:29 -274.046130 1.011004 BFGS: 418 16:41:29 -274.123396 1.009937 BFGS: 419 16:41:29 -274.172267 1.012713 BFGS: 420 16:41:29 -274.280995 1.003628 BFGS: 421 16:41:30 -274.363542 1.048336 BFGS: 422 16:41:30 -274.501637 1.032388 BFGS: 423 16:41:30 -274.624004 1.017331 BFGS: 424 16:41:30 -274.753031 1.001291 BFGS: 425 16:41:30 -274.871174 0.988942 BFGS: 426 16:41:30 -274.986428 0.977082 BFGS: 427 16:41:30 -275.099037 0.965287 BFGS: 428 16:41:30 -275.209224 0.952867 BFGS: 429 16:41:30 -275.341270 0.926434 BFGS: 430 16:41:30 -275.454095 0.905570 BFGS: 431 16:41:30 -275.556199 0.813282 BFGS: 432 16:41:30 -275.666241 0.779637 BFGS: 433 16:41:30 -275.767227 0.744518 BFGS: 434 16:41:30 -275.863823 0.703215 BFGS: 435 16:41:30 -275.950013 0.659237 BFGS: 436 16:41:31 -276.028595 0.689066 BFGS: 437 16:41:31 -276.104530 0.548529 BFGS: 438 16:41:31 -276.169270 0.496888 BFGS: 439 16:41:31 -276.229017 0.446655 BFGS: 440 16:41:31 -276.280698 0.408356 BFGS: 441 16:41:31 -276.325093 0.398491 BFGS: 442 16:41:31 -276.368742 0.401475 BFGS: 443 16:41:31 -276.410963 0.387168 BFGS: 444 16:41:31 -276.446059 0.315811 BFGS: 445 16:41:31 -276.480998 0.294555 BFGS: 446 16:41:31 -276.512578 0.286058 BFGS: 447 16:41:31 -276.541186 0.281480 BFGS: 448 16:41:31 -276.567064 0.279906 BFGS: 449 16:41:31 -276.590397 0.280523 BFGS: 450 16:41:32 -276.595424 0.286631 BFGS: 451 16:41:32 -276.614755 0.282907 BFGS: 452 16:41:32 -276.631368 0.285487 BFGS: 453 16:41:32 -276.645624 0.289157 BFGS: 454 16:41:32 -276.655495 0.277612 BFGS: 455 16:41:32 -276.666508 0.287045 BFGS: 456 16:41:32 -276.675070 0.290139 BFGS: 457 16:41:32 -276.682125 0.289985 BFGS: 458 16:41:32 -276.687890 0.286511 BFGS: 459 16:41:32 -276.692533 0.279234 BFGS: 460 16:41:32 -276.696257 0.267208 BFGS: 461 16:41:32 -276.694223 0.247256 BFGS: 462 16:41:32 -276.697137 0.218462 BFGS: 463 16:41:32 -276.700347 0.173164 BFGS: 464 16:41:33 -276.704557 0.103192 BFGS: 465 16:41:33 -276.708315 0.049067 BFGS: 466 16:41:33 -276.710566 0.048676 BFGS: 467 16:41:33 -276.711136 0.033173 BFGS: 468 16:41:33 -276.711233 0.020924 BFGS: 469 16:41:33 -276.711281 0.010794 BFGS: 470 16:41:33 -276.711311 0.002599 BFGS: 471 16:41:33 -276.711317 0.001208 BFGS: 472 16:41:33 -276.711318 0.000197 BFGS: 473 16:41:33 -276.711318 0.000029 BFGS: 474 16:41:33 -276.711318 0.000021 BFGS: 475 16:41:33 -276.711318 0.000005 BFGS: 476 16:41:33 -276.711318 0.000001 BFGS: 477 16:41:34 -276.711318 0.000000 BFGS: 478 16:41:34 -276.711318 0.000000 BFGS: 479 16:41:34 -276.711318 0.000000 BFGS: 480 16:41:34 -276.711318 0.000000 BFGS: 481 16:41:34 -276.711318 0.000000 BFGS: 482 16:41:34 -276.711318 0.000000 BFGS: 483 16:41:34 -276.711318 0.000000 BFGS: 484 16:41:34 -276.711318 0.000000 BFGS: 485 16:41:34 -276.711318 0.000000 BFGS: 486 16:41:34 -276.711318 0.000000 BFGS: 487 16:41:34 -276.711318 0.000000 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