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 14:58:06 -91.663877 21.654799 BFGS: 1 14:58:06 -97.508876 20.485449 BFGS: 2 14:58:07 -101.763129 19.957344 BFGS: 3 14:58:07 -105.906384 18.917590 BFGS: 4 14:58:07 -109.298159 17.912642 BFGS: 5 14:58:07 -112.319493 16.791991 BFGS: 6 14:58:08 -115.114210 15.958709 BFGS: 7 14:58:09 -117.706707 15.065437 BFGS: 8 14:58:09 -120.156773 14.344365 BFGS: 9 14:58:09 -122.457193 13.715542 BFGS: 10 14:58:09 -124.716476 13.176064 BFGS: 11 14:58:09 -126.894499 12.660616 BFGS: 12 14:58:10 -129.000514 12.178297 BFGS: 13 14:58:10 -131.004959 12.147977 BFGS: 14 14:58:10 -132.852346 12.133030 BFGS: 15 14:58:10 -134.518542 12.086289 BFGS: 16 14:58:10 -136.701620 11.948380 BFGS: 17 14:58:10 -139.296010 11.821699 BFGS: 18 14:58:10 -141.299343 11.578411 BFGS: 19 14:58:11 -143.412806 11.376372 BFGS: 20 14:58:11 -145.229711 11.146736 BFGS: 21 14:58:11 -146.984108 10.919472 BFGS: 22 14:58:11 -148.686319 10.695011 BFGS: 23 14:58:11 -150.345192 10.478673 BFGS: 24 14:58:12 -151.947718 10.271374 BFGS: 25 14:58:12 -153.491394 10.074238 BFGS: 26 14:58:12 -154.977705 9.888462 BFGS: 27 14:58:12 -156.410005 9.716630 BFGS: 28 14:58:12 -157.793587 9.566385 BFGS: 29 14:58:13 -159.138141 9.456160 BFGS: 30 14:58:13 -160.461949 9.385680 BFGS: 31 14:58:13 -161.765988 9.160831 BFGS: 32 14:58:13 -162.948521 8.774156 BFGS: 33 14:58:13 -164.053962 8.533345 BFGS: 34 14:58:13 -165.125286 8.389742 BFGS: 35 14:58:13 -166.179753 8.281484 BFGS: 36 14:58:13 -167.218607 8.187387 BFGS: 37 14:58:13 -168.240087 8.101679 BFGS: 38 14:58:13 -169.243681 8.022831 BFGS: 39 14:58:14 -170.246911 7.956413 BFGS: 40 14:58:14 -171.238846 7.902894 BFGS: 41 14:58:14 -172.187842 7.855310 BFGS: 42 14:58:14 -173.060110 7.798905 BFGS: 43 14:58:14 -173.958527 7.758591 BFGS: 44 14:58:14 -174.785058 7.705764 BFGS: 45 14:58:14 -175.651734 7.666579 BFGS: 46 14:58:14 -176.504821 7.628438 BFGS: 47 14:58:14 -177.354847 7.592172 BFGS: 48 14:58:14 -178.216782 7.560213 BFGS: 49 14:58:15 -179.082170 7.528862 BFGS: 50 14:58:15 -179.977278 7.504058 BFGS: 51 14:58:15 -180.885618 7.481037 BFGS: 52 14:58:16 -181.826036 7.464322 BFGS: 53 14:58:16 -182.785461 7.450754 BFGS: 54 14:58:16 -183.766920 7.439317 BFGS: 55 14:58:17 -184.784727 7.432057 BFGS: 56 14:58:17 -185.841718 7.428931 BFGS: 57 14:58:17 -186.850983 7.429729 BFGS: 58 14:58:17 -187.813915 7.433611 BFGS: 59 14:58:17 -188.736871 7.439866 BFGS: 60 14:58:17 -189.626483 7.447932 BFGS: 61 14:58:18 -190.489108 7.457384 BFGS: 62 14:58:18 -191.330290 7.467774 BFGS: 63 14:58:18 -192.155333 7.479176 BFGS: 64 14:58:18 -192.967472 7.491290 BFGS: 65 14:58:18 -193.769561 7.504031 BFGS: 66 14:58:18 -194.563813 7.517341 BFGS: 67 14:58:18 -195.351954 7.531183 BFGS: 68 14:58:18 -196.135349 7.545530 BFGS: 69 14:58:19 -196.915106 7.559127 BFGS: 70 14:58:19 -197.695166 7.574518 BFGS: 71 14:58:19 -198.472000 7.590395 BFGS: 72 14:58:19 -199.246805 7.606726 BFGS: 73 14:58:20 -200.020577 7.623490 BFGS: 74 14:58:20 -200.794182 7.640669 BFGS: 75 14:58:20 -201.568400 7.658250 BFGS: 76 14:58:20 -202.343964 7.676222 BFGS: 77 14:58:20 -203.121582 7.694576 BFGS: 78 14:58:21 -203.901956 7.713305 BFGS: 79 14:58:21 -204.685797 7.732407 BFGS: 80 14:58:21 -205.473829 7.751880 BFGS: 81 14:58:21 -206.266803 7.771732 BFGS: 82 14:58:21 -207.065491 7.791978 BFGS: 83 14:58:22 -207.870700 7.812644 BFGS: 84 14:58:22 -208.683257 7.833777 BFGS: 85 14:58:22 -209.504013 7.855452 BFGS: 86 14:58:22 -210.333829 7.877780 BFGS: 87 14:58:22 -211.173562 7.900935 BFGS: 88 14:58:22 -212.024040 7.925177 BFGS: 89 14:58:22 -212.886037 7.950893 BFGS: 90 14:58:23 -213.760224 7.978654 BFGS: 91 14:58:23 -214.647118 8.009287 BFGS: 92 14:58:23 -215.546917 8.043958 BFGS: 93 14:58:23 -216.458360 8.084197 BFGS: 94 14:58:23 -217.399709 8.132125 BFGS: 95 14:58:23 -218.308861 8.184368 BFGS: 96 14:58:24 -219.176409 8.237273 BFGS: 97 14:58:24 -219.999219 8.285450 BFGS: 98 14:58:24 -220.782302 8.323193 BFGS: 99 14:58:24 -221.533237 8.344940 BFGS: 100 14:58:24 -222.269009 8.340021 BFGS: 101 14:58:24 -223.003025 8.313447 BFGS: 102 14:58:25 -223.746553 8.254362 BFGS: 103 14:58:25 -224.486085 8.174496 BFGS: 104 14:58:25 -225.206058 8.095690 BFGS: 105 14:58:25 -225.906825 8.026497 BFGS: 106 14:58:25 -226.587920 7.970950 BFGS: 107 14:58:25 -227.250624 7.926835 BFGS: 108 14:58:26 -227.893791 7.892318 BFGS: 109 14:58:26 -228.517119 7.865402 BFGS: 110 14:58:26 -229.121082 7.844337 BFGS: 111 14:58:26 -229.706695 7.827737 BFGS: 112 14:58:26 -230.275272 7.814568 BFGS: 113 14:58:26 -230.828239 7.804078 BFGS: 114 14:58:26 -231.366977 7.790126 BFGS: 115 14:58:26 -231.887510 7.778149 BFGS: 116 14:58:27 -232.399697 7.769706 BFGS: 117 14:58:27 -232.904337 7.765486 BFGS: 118 14:58:27 -233.394059 7.756211 BFGS: 119 14:58:27 -233.877720 7.749367 BFGS: 120 14:58:27 -234.357631 7.747653 BFGS: 121 14:58:27 -234.829745 7.746755 BFGS: 122 14:58:27 -235.294687 7.746501 BFGS: 123 14:58:27 -235.753018 7.746752 BFGS: 124 14:58:27 -236.205232 7.747407 BFGS: 125 14:58:28 -236.651765 7.748394 BFGS: 126 14:58:28 -237.089014 7.745412 BFGS: 127 14:58:28 -237.522477 7.742621 BFGS: 128 14:58:28 -237.956190 7.744084 BFGS: 129 14:58:28 -238.385250 7.745910 BFGS: 130 14:58:28 -238.797999 7.736263 BFGS: 131 14:58:28 -239.221761 7.738409 BFGS: 132 14:58:28 -239.637045 7.737200 BFGS: 133 14:58:29 -240.053179 7.740506 BFGS: 134 14:58:29 -240.464756 7.744590 BFGS: 135 14:58:29 -240.871639 7.749524 BFGS: 136 14:58:29 -241.273617 7.755401 BFGS: 137 14:58:29 -241.670386 7.762316 BFGS: 138 14:58:29 -242.045583 7.672800 BFGS: 139 14:58:29 -242.460890 7.664518 BFGS: 140 14:58:29 -242.849772 7.635771 BFGS: 141 14:58:29 -243.272169 7.633639 BFGS: 142 14:58:29 -243.692823 7.634879 BFGS: 143 14:58:30 -244.094383 7.624435 BFGS: 144 14:58:30 -244.513788 7.631860 BFGS: 145 14:58:30 -244.929575 7.642874 BFGS: 146 14:58:30 -245.340647 7.656793 BFGS: 147 14:58:30 -245.746503 7.673652 BFGS: 148 14:58:31 -246.146461 7.694180 BFGS: 149 14:58:31 -246.536333 7.715317 BFGS: 150 14:58:31 -246.924093 7.737612 BFGS: 151 14:58:31 -247.280423 7.736430 BFGS: 152 14:58:31 -247.664586 7.754152 BFGS: 153 14:58:31 -248.042364 7.761498 BFGS: 154 14:58:32 -248.414459 7.757371 BFGS: 155 14:58:32 -248.785956 7.741014 BFGS: 156 14:58:32 -249.155493 7.707954 BFGS: 157 14:58:32 -249.519378 7.654880 BFGS: 158 14:58:32 -249.888356 7.587929 BFGS: 159 14:58:32 -250.256650 7.504618 BFGS: 160 14:58:32 -250.624821 7.407837 BFGS: 161 14:58:32 -250.968123 7.284881 BFGS: 162 14:58:33 -251.336915 7.172084 BFGS: 163 14:58:33 -251.706521 7.055905 BFGS: 164 14:58:33 -252.076917 6.938649 BFGS: 165 14:58:33 -252.447957 6.821983 BFGS: 166 14:58:33 -252.819407 6.707012 BFGS: 167 14:58:34 -253.190976 6.594397 BFGS: 168 14:58:34 -253.553971 6.480290 BFGS: 169 14:58:34 -253.924457 6.373839 BFGS: 170 14:58:34 -254.294041 6.270031 BFGS: 171 14:58:34 -254.662408 6.168753 BFGS: 172 14:58:35 -255.029260 6.069853 BFGS: 173 14:58:35 -255.394321 5.973173 BFGS: 174 14:58:35 -255.757341 5.878561 BFGS: 175 14:58:35 -256.118090 5.785882 BFGS: 176 14:58:35 -256.476361 5.695025 BFGS: 177 14:58:35 -256.831965 5.605905 BFGS: 178 14:58:36 -257.184735 5.518460 BFGS: 179 14:58:36 -257.534518 5.432656 BFGS: 180 14:58:36 -257.881181 5.348482 BFGS: 181 14:58:36 -258.224605 5.265949 BFGS: 182 14:58:36 -258.564689 5.185090 BFGS: 183 14:58:36 -258.901346 5.105958 BFGS: 184 14:58:36 -259.234509 5.028617 BFGS: 185 14:58:36 -259.564124 4.953142 BFGS: 186 14:58:36 -259.890156 4.879601 BFGS: 187 14:58:36 -260.212585 4.808042 BFGS: 188 14:58:37 -260.531402 4.738452 BFGS: 189 14:58:37 -260.846601 4.670706 BFGS: 190 14:58:37 -261.158165 4.604481 BFGS: 191 14:58:37 -261.466037 4.539116 BFGS: 192 14:58:37 -261.770078 4.473429 BFGS: 193 14:58:38 -262.070000 4.405479 BFGS: 194 14:58:38 -262.365274 4.332362 BFGS: 195 14:58:38 -262.655039 4.250198 BFGS: 196 14:58:38 -262.938052 4.154628 BFGS: 197 14:58:38 -263.212791 4.042122 BFGS: 198 14:58:38 -263.477776 3.911896 BFGS: 199 14:58:38 -263.732037 3.767318 BFGS: 200 14:58:39 -263.975461 3.615361 BFGS: 201 14:58:39 -264.208733 3.464117 BFGS: 202 14:58:39 -264.432952 3.320164 BFGS: 203 14:58:39 -264.649237 3.187367 BFGS: 204 14:58:39 -264.858498 3.067129 BFGS: 205 14:58:39 -265.061401 2.959237 BFGS: 206 14:58:39 -265.258410 2.862660 BFGS: 207 14:58:40 -265.449848 2.776077 BFGS: 208 14:58:40 -265.635951 2.698172 BFGS: 209 14:58:40 -265.816906 2.627751 BFGS: 210 14:58:40 -265.992869 2.563795 BFGS: 211 14:58:40 -266.163981 2.505451 BFGS: 212 14:58:40 -266.330377 2.452020 BFGS: 213 14:58:40 -266.492188 2.402931 BFGS: 214 14:58:41 -266.649550 2.357722 BFGS: 215 14:58:41 -266.802596 2.316017 BFGS: 216 14:58:41 -266.951469 2.277509 BFGS: 217 14:58:41 -267.096313 2.241948 BFGS: 218 14:58:41 -267.237280 2.209126 BFGS: 219 14:58:41 -267.368419 1.914303 BFGS: 220 14:58:41 -267.499584 1.886886 BFGS: 221 14:58:41 -267.626430 1.861270 BFGS: 222 14:58:41 -267.749307 1.836916 BFGS: 223 14:58:41 -267.868496 1.813747 BFGS: 224 14:58:42 -267.984232 1.791748 BFGS: 225 14:58:42 -268.096732 1.770899 BFGS: 226 14:58:42 -268.206198 1.751164 BFGS: 227 14:58:42 -268.312822 1.732488 BFGS: 228 14:58:42 -268.416791 1.714795 BFGS: 229 14:58:42 -268.518284 1.697993 BFGS: 230 14:58:42 -268.617472 1.681975 BFGS: 231 14:58:42 -268.714516 1.666622 BFGS: 232 14:58:42 -268.809565 1.651811 BFGS: 233 14:58:42 -268.902757 1.637412 BFGS: 234 14:58:43 -268.994215 1.623297 BFGS: 235 14:58:43 -269.084049 1.609340 BFGS: 236 14:58:43 -269.172355 1.595423 BFGS: 237 14:58:43 -269.259212 1.581437 BFGS: 238 14:58:43 -269.344689 1.567283 BFGS: 239 14:58:43 -269.428838 1.552877 BFGS: 240 14:58:43 -269.511701 1.538147 BFGS: 241 14:58:43 -269.593309 1.523035 BFGS: 242 14:58:44 -269.673680 1.507496 BFGS: 243 14:58:44 -269.752827 1.491497 BFGS: 244 14:58:44 -269.830752 1.475019 BFGS: 245 14:58:44 -269.907424 1.332757 BFGS: 246 14:58:44 -269.983231 1.313028 BFGS: 247 14:58:44 -270.057954 1.303261 BFGS: 248 14:58:44 -270.131595 1.285967 BFGS: 249 14:58:45 -270.203764 1.268256 BFGS: 250 14:58:45 -270.274440 1.250065 BFGS: 251 14:58:45 -270.343600 1.231379 BFGS: 252 14:58:45 -270.411223 1.212203 BFGS: 253 14:58:45 -270.477284 1.192550 BFGS: 254 14:58:46 -270.541761 1.172438 BFGS: 255 14:58:46 -270.604630 1.152981 BFGS: 256 14:58:46 -270.665869 1.155814 BFGS: 257 14:58:47 -270.725456 1.159011 BFGS: 258 14:58:47 -270.783372 1.162554 BFGS: 259 14:58:47 -270.839600 1.166422 BFGS: 260 14:58:47 -270.894125 1.170597 BFGS: 261 14:58:48 -270.946938 1.175059 BFGS: 262 14:58:48 -270.998031 1.179788 BFGS: 263 14:58:48 -271.047404 1.184765 BFGS: 264 14:58:48 -271.095061 1.189967 BFGS: 265 14:58:48 -271.141012 1.195374 BFGS: 266 14:58:49 -271.182938 1.202361 BFGS: 267 14:58:49 -271.225561 1.208069 BFGS: 268 14:58:49 -271.266554 1.213910 BFGS: 269 14:58:49 -271.305959 1.219856 BFGS: 270 14:58:50 -271.343826 1.225876 BFGS: 271 14:58:50 -271.380215 1.231940 BFGS: 272 14:58:50 -271.415192 1.238014 BFGS: 273 14:58:50 -271.432166 1.252714 BFGS: 274 14:58:51 -271.464697 1.258519 BFGS: 275 14:58:51 -271.496042 1.264251 BFGS: 276 14:58:51 -271.526286 1.269876 BFGS: 277 14:58:51 -271.555521 1.275357 BFGS: 278 14:58:52 -271.583838 1.280662 BFGS: 279 14:58:52 -271.611328 1.285764 BFGS: 280 14:58:52 -271.638077 1.290640 BFGS: 281 14:58:52 -271.664171 1.295274 BFGS: 282 14:58:52 -271.695120 1.296738 BFGS: 283 14:58:53 -271.720173 1.300914 BFGS: 284 14:58:53 -271.743452 1.305385 BFGS: 285 14:58:53 -271.767713 1.309068 BFGS: 286 14:58:53 -271.791655 1.312549 BFGS: 287 14:58:54 -271.806743 1.319153 BFGS: 288 14:58:54 -271.830275 1.322258 BFGS: 289 14:58:54 -271.853601 1.325285 BFGS: 290 14:58:54 -271.876756 1.328281 BFGS: 291 14:58:55 -271.896424 1.332465 BFGS: 292 14:58:55 -271.916584 1.391871 BFGS: 293 14:58:55 -271.940446 1.394721 BFGS: 294 14:58:55 -271.970421 1.394385 BFGS: 295 14:58:55 -271.993828 1.397410 BFGS: 296 14:58:55 -272.016993 1.400574 BFGS: 297 14:58:55 -272.039941 1.403903 BFGS: 298 14:58:56 -272.062690 1.407415 BFGS: 299 14:58:56 -272.085256 1.411128 BFGS: 300 14:58:56 -272.106152 1.415474 BFGS: 301 14:58:56 -272.128410 1.419611 BFGS: 302 14:58:56 -272.150523 1.423982 BFGS: 303 14:58:56 -272.158855 1.432011 BFGS: 304 14:58:56 -272.180895 1.436703 BFGS: 305 14:58:56 -272.202827 1.441640 BFGS: 306 14:58:57 -272.224676 1.446821 BFGS: 307 14:58:57 -272.246470 1.452242 BFGS: 308 14:58:57 -272.268251 1.457896 BFGS: 309 14:58:57 -272.290067 1.463775 BFGS: 310 14:58:57 -272.305613 1.472539 BFGS: 311 14:58:57 -272.327429 1.478773 BFGS: 312 14:58:57 -272.349535 1.485193 BFGS: 313 14:58:57 -272.372083 1.491786 BFGS: 314 14:58:58 -272.390068 1.499382 BFGS: 315 14:58:58 -272.408349 1.507119 BFGS: 316 14:58:58 -272.434137 1.513959 BFGS: 317 14:58:58 -272.459519 1.520472 BFGS: 318 14:58:58 -272.490668 1.527390 BFGS: 319 14:58:58 -272.518031 1.535634 BFGS: 320 14:58:58 -272.530085 1.553447 BFGS: 321 14:58:58 -272.568805 1.545179 BFGS: 322 14:58:58 -272.604932 1.537198 BFGS: 323 14:58:59 -272.641067 1.528395 BFGS: 324 14:58:59 -272.676284 1.519329 BFGS: 325 14:58:59 -272.710667 1.509996 BFGS: 326 14:58:59 -272.744266 1.500396 BFGS: 327 14:58:59 -272.777111 1.490527 BFGS: 328 14:58:59 -272.809220 1.480385 BFGS: 329 14:58:59 -272.846327 1.469129 BFGS: 330 14:58:59 -272.876914 1.458444 BFGS: 331 14:58:59 -272.906781 1.447473 BFGS: 332 14:59:00 -272.935935 1.436216 BFGS: 333 14:59:00 -272.964381 1.424669 BFGS: 334 14:59:00 -272.997674 1.411837 BFGS: 335 14:59:00 -273.024650 1.399697 BFGS: 336 14:59:00 -273.055534 1.386352 BFGS: 337 14:59:00 -273.081116 1.373493 BFGS: 338 14:59:00 -273.105811 1.338645 BFGS: 339 14:59:00 -273.140124 1.345029 BFGS: 340 14:59:00 -273.171973 1.267008 BFGS: 341 14:59:00 -273.191890 1.228705 BFGS: 342 14:59:00 -273.207746 1.178536 BFGS: 343 14:59:00 -273.223232 1.164174 BFGS: 344 14:59:00 -273.237751 1.149432 BFGS: 345 14:59:00 -273.251493 1.134325 BFGS: 346 14:59:00 -273.276780 1.119852 BFGS: 347 14:59:00 -273.289584 1.104015 BFGS: 348 14:59:01 -273.302292 1.087955 BFGS: 349 14:59:01 -273.323436 1.070229 BFGS: 350 14:59:01 -273.356402 1.046776 BFGS: 351 14:59:01 -273.371278 1.030740 BFGS: 352 14:59:01 -273.387852 1.015659 BFGS: 353 14:59:01 -273.406611 1.011787 BFGS: 354 14:59:01 -273.430009 1.025267 BFGS: 355 14:59:01 -273.454217 1.042097 BFGS: 356 14:59:01 -273.480807 1.058544 BFGS: 357 14:59:01 -273.510679 1.061499 BFGS: 358 14:59:01 -273.540136 1.042462 BFGS: 359 14:59:01 -273.570595 1.057148 BFGS: 360 14:59:01 -273.589983 1.074158 BFGS: 361 14:59:01 -273.606827 1.089325 BFGS: 362 14:59:01 -273.621631 1.104038 BFGS: 363 14:59:02 -273.646554 1.123074 BFGS: 364 14:59:02 -273.657236 1.133440 BFGS: 365 14:59:02 -273.666471 1.146187 BFGS: 366 14:59:02 -273.674327 1.159129 BFGS: 367 14:59:02 -273.687205 1.175275 BFGS: 368 14:59:02 -273.695924 1.187394 BFGS: 369 14:59:02 -273.700934 1.198222 BFGS: 370 14:59:02 -273.705821 1.211345 BFGS: 371 14:59:02 -273.713376 1.228139 BFGS: 372 14:59:02 -273.722247 1.247363 BFGS: 373 14:59:02 -273.730807 1.269145 BFGS: 374 14:59:02 -273.743994 1.299310 BFGS: 375 14:59:02 -273.758698 1.339678 BFGS: 376 14:59:02 -273.777910 1.403967 BFGS: 377 14:59:03 -273.790882 1.470033 BFGS: 378 14:59:03 -273.802199 1.534696 BFGS: 379 14:59:03 -273.803491 1.562269 BFGS: 380 14:59:03 -273.804455 1.560540 BFGS: 381 14:59:03 -273.806866 1.546896 BFGS: 382 14:59:03 -273.808561 1.536799 BFGS: 383 14:59:03 -273.811134 1.531510 BFGS: 384 14:59:03 -273.814105 1.540701 BFGS: 385 14:59:03 -273.816437 1.560818 BFGS: 386 14:59:03 -273.817545 1.573740 BFGS: 387 14:59:03 -273.818138 1.576255 BFGS: 388 14:59:03 -273.818609 1.570547 BFGS: 389 14:59:03 -273.819076 1.556224 BFGS: 390 14:59:03 -273.819560 1.533929 BFGS: 391 14:59:04 -273.819941 1.513658 BFGS: 392 14:59:04 -273.820210 1.502404 BFGS: 393 14:59:04 -273.820392 1.501073 BFGS: 394 14:59:04 -273.820529 1.506036 BFGS: 395 14:59:04 -273.820625 1.513155 BFGS: 396 14:59:04 -273.820680 1.518180 BFGS: 397 14:59:04 -273.820711 1.520470 BFGS: 398 14:59:04 -273.820728 1.520898 BFGS: 399 14:59:04 -273.820736 1.520388 BFGS: 400 14:59:04 -273.820740 1.519622 BFGS: 401 14:59:04 -273.820742 1.518991 BFGS: 402 14:59:04 -273.820742 1.518488 BFGS: 403 14:59:04 -273.820743 1.518239 BFGS: 404 14:59:04 -273.820743 1.517973 BFGS: 405 14:59:04 -273.820743 1.517966 BFGS: 406 14:59:04 -273.820743 1.517920 BFGS: 407 14:59:04 -273.820743 1.517888 BFGS: 408 14:59:05 -273.820744 1.517824 BFGS: 409 14:59:05 -273.820745 1.517732 BFGS: 410 14:59:05 -273.820748 1.517579 BFGS: 411 14:59:05 -273.820756 1.517337 BFGS: 412 14:59:05 -273.820777 1.516946 BFGS: 413 14:59:05 -273.820833 1.516326 BFGS: 414 14:59:05 -273.820980 1.515354 BFGS: 415 14:59:05 -273.821368 1.513885 BFGS: 416 14:59:05 -273.822398 1.511847 BFGS: 417 14:59:05 -273.825151 1.509707 BFGS: 418 14:59:05 -273.832592 1.510206 BFGS: 419 14:59:05 -273.852897 1.523859 BFGS: 420 14:59:05 -273.912478 1.584810 BFGS: 421 14:59:05 -274.063008 1.748471 BFGS: 422 14:59:05 -274.171101 1.818505 BFGS: 423 14:59:06 -274.269905 1.845340 BFGS: 424 14:59:06 -274.371665 1.856841 BFGS: 425 14:59:06 -274.472967 1.855023 BFGS: 426 14:59:06 -274.575186 1.840856 BFGS: 427 14:59:06 -274.675157 1.825400 BFGS: 428 14:59:06 -274.770242 1.797053 BFGS: 429 14:59:06 -274.867762 1.774232 BFGS: 430 14:59:06 -274.959954 1.741686 BFGS: 431 14:59:06 -275.040078 1.706656 BFGS: 432 14:59:06 -275.133505 1.674511 BFGS: 433 14:59:06 -275.225085 1.630160 BFGS: 434 14:59:06 -275.294373 1.586351 BFGS: 435 14:59:06 -275.383723 1.547482 BFGS: 436 14:59:06 -275.464232 1.508065 BFGS: 437 14:59:06 -275.541000 1.472075 BFGS: 438 14:59:06 -275.599380 1.420301 BFGS: 439 14:59:06 -275.678456 1.384991 BFGS: 440 14:59:06 -275.748530 1.339707 BFGS: 441 14:59:07 -275.809746 1.300776 BFGS: 442 14:59:07 -275.876193 1.260091 BFGS: 443 14:59:07 -275.936362 1.220803 BFGS: 444 14:59:07 -275.998444 1.178567 BFGS: 445 14:59:07 -276.057121 1.138754 BFGS: 446 14:59:07 -276.113091 1.098274 BFGS: 447 14:59:07 -276.166771 1.058146 BFGS: 448 14:59:07 -276.216434 1.017686 BFGS: 449 14:59:07 -276.266362 0.975253 BFGS: 450 14:59:07 -276.312911 0.793255 BFGS: 451 14:59:07 -276.363498 0.935242 BFGS: 452 14:59:07 -276.407985 0.769570 BFGS: 453 14:59:07 -276.451246 0.749815 BFGS: 454 14:59:07 -276.481464 0.722811 BFGS: 455 14:59:07 -276.520788 0.682128 BFGS: 456 14:59:08 -276.547256 0.642340 BFGS: 457 14:59:08 -276.577949 0.594893 BFGS: 458 14:59:08 -276.603718 0.548835 BFGS: 459 14:59:08 -276.625886 0.502168 BFGS: 460 14:59:08 -276.645000 0.454328 BFGS: 461 14:59:08 -276.658817 0.402269 BFGS: 462 14:59:08 -276.673206 0.353426 BFGS: 463 14:59:08 -276.684140 0.309935 BFGS: 464 14:59:08 -276.693203 0.259067 BFGS: 465 14:59:08 -276.700409 0.205205 BFGS: 466 14:59:08 -276.705829 0.174359 BFGS: 467 14:59:08 -276.709638 0.159891 BFGS: 468 14:59:08 -276.707026 0.136610 BFGS: 469 14:59:08 -276.708514 0.110209 BFGS: 470 14:59:08 -276.709935 0.069200 BFGS: 471 14:59:09 -276.711031 0.028742 BFGS: 472 14:59:09 -276.711294 0.010186 BFGS: 473 14:59:09 -276.711317 0.001703 BFGS: 474 14:59:09 -276.711318 0.000607 BFGS: 475 14:59:09 -276.711318 0.000335 BFGS: 476 14:59:09 -276.711318 0.000067 BFGS: 477 14:59:09 -276.711318 0.000019 BFGS: 478 14:59:09 -276.711318 0.000003 BFGS: 479 14:59:09 -276.711318 0.000001 BFGS: 480 14:59:09 -276.711318 0.000000 BFGS: 481 14:59:09 -276.711318 0.000000 BFGS: 482 14:59:09 -276.711318 0.000000 BFGS: 483 14:59:09 -276.711318 0.000000 BFGS: 484 14:59:09 -276.711318 0.000000 BFGS: 485 14:59:10 -276.711318 0.000000 BFGS: 486 14:59:10 -276.711318 0.000000 Minimization converged after 486 steps. Maximum force component: 2.1203148868865097e-09 eV/Angstrom Maximum stress component: 9.163273914313536e-10 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 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [0.00000000e+00 1.20727870e-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 3.47801688e-03 8.53993820e-01] [4.98260992e-01 5.01739008e-01 1.46006180e-01] [4.98260992e-01 9.96521983e-01 1.46006180e-01] [3.47801688e-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([[6.141828910303296, -9.086997887745081e-18, -1.1554247935344777e-32], [-3.070914455151648, 5.3189798620203925, -1.817408046400803e-32], [-1.6501336094616756e-32, -2.3878448697567038e-31, 16.45912942463954]]) forces = [[-1.41122272e-25 2.08794124e-43 -3.78185354e-25] [-5.68732721e-58 -8.22991243e-57 5.67278032e-25] [-2.82244544e-25 4.17588249e-43 -3.78185354e-25] [ 7.05611361e-26 1.22215473e-25 2.04960781e-09] [ 7.05611361e-26 -2.44430946e-25 -2.04960781e-09] [-1.41122272e-25 -2.44430946e-25 2.04960781e-09] [ 7.05611361e-26 -1.22215473e-25 -2.04960781e-09] [-2.10580891e-25 -2.94235819e-41 2.04960781e-09] [ 4.22264299e-25 -1.22215473e-25 -2.04960781e-09] [ 1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-8.29817000e-26 2.12031489e-09 -4.03469776e-10] [-1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 7.66064522e-25 -2.12031489e-09 4.03469776e-10] [ 1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-4.00506813e-25 2.12031489e-09 -4.03469776e-10] [-1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 8.29817000e-26 -2.12031489e-09 4.03469776e-10] [ 1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-8.29817000e-26 2.12031489e-09 -4.03469776e-10] [-1.83624656e-09 -1.06015744e-09 -4.03469776e-10] [-1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 1.83624656e-09 1.06015744e-09 4.03469776e-10] [ 8.29817000e-26 -2.12031489e-09 4.03469776e-10] [-9.39446974e-10 5.42389963e-10 7.49657294e-10] [-5.81948528e-26 -1.08477993e-09 7.49657294e-10] [ 9.39446974e-10 5.42389963e-10 7.49657294e-10] [ 9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [-9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [ 8.22111512e-26 1.08477993e-09 -7.49657294e-10] [-9.39446974e-10 5.42389963e-10 7.49657294e-10] [-8.22111512e-26 -1.08477993e-09 7.49657294e-10] [ 9.39446974e-10 5.42389963e-10 7.49657294e-10] [ 9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [-9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [ 5.81948528e-26 1.08477993e-09 -7.49657294e-10] [-9.39446974e-10 5.42389963e-10 7.49657294e-10] [-2.40973707e-25 -1.08477993e-09 7.49657294e-10] [ 9.39446974e-10 5.42389963e-10 7.49657294e-10] [ 9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [-9.39446974e-10 -5.42389963e-10 -7.49657294e-10] [ 3.44371284e-25 1.08477993e-09 -7.49657294e-10]] stress = [-1.11648663e-10 -1.11648663e-10 9.16327391e-10 1.19099491e-41 4.86937161e-42 5.80642075e-26] energy per atom = -6.125879611013273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0