element(s): ['B', 'H'] AFLOW prototype label: A5B9_tI28_107_ad_acd Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3608', '0.73708021', '0.22726257', '0.44663251', '0.3704014', '0.3526272', '0.828258', '0.019485044', '0.66744157', '0.043663984'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0.22726257] [0.828258 0. 0.01948504] [0. 0. 0.44663251] [0.3704014 0.3704014 0.3526272 ] [0.66744157 0. 0.04366398]] spacegroup = 107 cell = [[7.3608, 0, 0], [0, 7.3608, 0], [0, 0, 5.4255]] ========================================= Step Time Energy fmax BFGS: 0 12:47:46 -124.979932 12.056426 BFGS: 1 12:47:46 -135.473520 12.769711 BFGS: 2 12:47:47 -144.483957 11.303440 BFGS: 3 12:47:48 -149.222083 15.120368 BFGS: 4 12:47:48 -148.951246 12.988070 BFGS: 5 12:47:49 -149.348081 9.362494 BFGS: 6 12:47:49 -150.177162 2.280032 BFGS: 7 12:47:50 -150.465953 1.448555 BFGS: 8 12:47:50 -150.504351 0.379258 BFGS: 9 12:47:51 -150.532137 0.572271 BFGS: 10 12:47:52 -150.648966 2.915544 BFGS: 11 12:47:52 -150.755690 4.677431 BFGS: 12 12:47:53 -150.891517 6.048054 BFGS: 13 12:47:53 -151.086406 7.078457 BFGS: 14 12:47:54 -151.331073 7.977878 BFGS: 15 12:47:54 -151.643900 8.710377 BFGS: 16 12:47:55 -152.022179 9.393245 BFGS: 17 12:47:56 -152.460271 10.132630 BFGS: 18 12:47:56 -152.941788 11.035113 BFGS: 19 12:47:57 -153.675269 11.804501 BFGS: 20 12:47:57 -154.943459 12.277068 BFGS: 21 12:47:58 -157.006288 12.738285 BFGS: 22 12:47:58 -160.281036 13.298683 BFGS: 23 12:47:59 -165.482929 17.387140 BFGS: 24 12:48:00 -173.643743 24.534565 BFGS: 25 12:48:00 -185.448162 31.667411 BFGS: 26 12:48:01 -196.046857 13.159158 BFGS: 27 12:48:01 -196.495513 30.765786 BFGS: 28 12:48:02 -198.799025 13.727347 BFGS: 29 12:48:03 -200.383017 9.007795 BFGS: 30 12:48:03 -201.534332 6.245292 BFGS: 31 12:48:04 -202.476743 4.124836 BFGS: 32 12:48:05 -203.130667 2.410169 BFGS: 33 12:48:05 -203.559223 1.433974 BFGS: 34 12:48:06 -203.770816 1.155076 BFGS: 35 12:48:06 -203.828399 0.820032 BFGS: 36 12:48:07 -203.847438 0.880265 BFGS: 37 12:48:08 -203.876850 0.741433 BFGS: 38 12:48:08 -203.942838 1.156430 BFGS: 39 12:48:09 -204.021228 1.456857 BFGS: 40 12:48:09 -204.107386 1.719415 BFGS: 41 12:48:10 -204.199140 1.960335 BFGS: 42 12:48:11 -204.296050 2.190778 BFGS: 43 12:48:11 -204.400742 2.421285 BFGS: 44 12:48:12 -204.518437 2.761977 BFGS: 45 12:48:12 -204.656029 3.098102 BFGS: 46 12:48:13 -204.820937 3.500718 BFGS: 47 12:48:13 -205.020247 3.897615 BFGS: 48 12:48:14 -205.260169 4.299147 BFGS: 49 12:48:15 -205.545529 4.718854 BFGS: 50 12:48:15 -205.879088 5.170705 BFGS: 51 12:48:16 -206.263110 5.665003 BFGS: 52 12:48:17 -206.679179 6.217290 BFGS: 53 12:48:17 -207.131284 6.812534 BFGS: 54 12:48:18 -207.613945 7.437133 BFGS: 55 12:48:19 -208.121748 8.074029 BFGS: 56 12:48:19 -208.644349 8.707537 BFGS: 57 12:48:20 -209.213047 9.330744 BFGS: 58 12:48:21 -209.863150 9.945230 BFGS: 59 12:48:22 -210.677600 10.551425 BFGS: 60 12:48:22 -211.638099 11.112804 BFGS: 61 12:48:23 -212.782503 11.632152 BFGS: 62 12:48:24 -214.135090 12.088117 BFGS: 63 12:48:24 -215.694743 12.420156 BFGS: 64 12:48:25 -217.394272 12.461676 BFGS: 65 12:48:26 -219.058600 11.893168 BFGS: 66 12:48:26 -220.373939 10.196421 BFGS: 67 12:48:27 -220.886790 8.089924 BFGS: 68 12:48:28 -221.164767 7.740167 BFGS: 69 12:48:28 -221.454660 7.717993 BFGS: 70 12:48:29 -221.754191 7.726769 BFGS: 71 12:48:30 -222.067215 7.761421 BFGS: 72 12:48:30 -222.392793 7.811827 BFGS: 73 12:48:31 -222.729375 7.872804 BFGS: 74 12:48:32 -223.075242 7.940535 BFGS: 75 12:48:33 -223.428693 8.012257 BFGS: 76 12:48:33 -223.788009 8.085775 BFGS: 77 12:48:34 -224.151276 8.159209 BFGS: 78 12:48:35 -224.516516 8.252071 BFGS: 79 12:48:36 -224.887284 8.328179 BFGS: 80 12:48:36 -225.259100 8.395019 BFGS: 81 12:48:37 -225.632959 8.459390 BFGS: 82 12:48:38 -226.008878 8.519518 BFGS: 83 12:48:39 -226.386913 8.574888 BFGS: 84 12:48:40 -226.767113 8.624635 BFGS: 85 12:48:41 -227.149710 8.668851 BFGS: 86 12:48:41 -227.533508 8.704385 BFGS: 87 12:48:42 -227.918125 8.731813 BFGS: 88 12:48:43 -228.302806 8.749762 BFGS: 89 12:48:43 -228.686958 8.757735 BFGS: 90 12:48:44 -229.070252 8.754889 BFGS: 91 12:48:45 -229.452258 8.740305 BFGS: 92 12:48:46 -229.832503 8.713101 BFGS: 93 12:48:46 -230.210470 8.672405 BFGS: 94 12:48:47 -230.585602 8.617367 BFGS: 95 12:48:48 -230.957306 8.547165 BFGS: 96 12:48:49 -231.324956 8.461018 BFGS: 97 12:48:50 -231.687899 8.358195 BFGS: 98 12:48:50 -232.045455 8.238033 BFGS: 99 12:48:51 -232.396930 8.099939 BFGS: 100 12:48:52 -232.741614 7.943411 BFGS: 101 12:48:53 -233.078793 7.768045 BFGS: 102 12:48:54 -233.407756 7.573546 BFGS: 103 12:48:54 -233.727798 7.359737 BFGS: 104 12:48:55 -234.038230 7.126571 BFGS: 105 12:48:56 -234.338387 6.874133 BFGS: 106 12:48:57 -234.627635 6.602652 BFGS: 107 12:48:58 -234.905377 6.312498 BFGS: 108 12:48:59 -235.171064 6.004194 BFGS: 109 12:48:59 -235.424198 5.678411 BFGS: 110 12:49:00 -235.664570 5.335973 BFGS: 111 12:49:01 -235.891194 4.977639 BFGS: 112 12:49:02 -236.104393 4.603656 BFGS: 113 12:49:02 -236.303469 4.218611 BFGS: 114 12:49:03 -236.489013 3.823460 BFGS: 115 12:49:04 -236.660482 3.417602 BFGS: 116 12:49:04 -236.818279 3.003850 BFGS: 117 12:49:05 -236.962388 2.583443 BFGS: 118 12:49:06 -237.093256 2.158676 BFGS: 119 12:49:07 -237.211198 1.731582 BFGS: 120 12:49:07 -237.316836 1.304385 BFGS: 121 12:49:08 -237.410767 1.163039 BFGS: 122 12:49:09 -237.493834 1.034260 BFGS: 123 12:49:10 -237.567114 0.912544 BFGS: 124 12:49:11 -237.631533 0.837217 BFGS: 125 12:49:12 -237.688115 1.211358 BFGS: 126 12:49:13 -237.738120 1.576172 BFGS: 127 12:49:14 -237.783398 1.933927 BFGS: 128 12:49:14 -237.824439 2.285926 BFGS: 129 12:49:15 -237.862564 2.626495 BFGS: 130 12:49:16 -237.898799 2.953956 BFGS: 131 12:49:17 -237.934128 3.263798 BFGS: 132 12:49:18 -237.969230 3.564161 BFGS: 133 12:49:18 -238.004742 3.845727 BFGS: 134 12:49:19 -238.040921 4.122866 BFGS: 135 12:49:20 -238.078140 4.379417 BFGS: 136 12:49:21 -238.116325 4.637586 BFGS: 137 12:49:22 -238.155739 4.875225 BFGS: 138 12:49:22 -238.196196 5.115711 BFGS: 139 12:49:23 -238.238172 5.341330 BFGS: 140 12:49:24 -238.280907 5.567568 BFGS: 141 12:49:25 -238.324945 5.784396 BFGS: 142 12:49:26 -238.366461 6.010524 BFGS: 143 12:49:27 -238.420158 6.260940 BFGS: 144 12:49:28 -238.476646 6.552962 BFGS: 145 12:49:29 -238.536658 6.876520 BFGS: 146 12:49:30 -238.602373 7.216474 BFGS: 147 12:49:31 -238.672756 7.568684 BFGS: 148 12:49:32 -238.745796 7.932871 BFGS: 149 12:49:33 -238.820249 8.310619 BFGS: 150 12:49:34 -238.895465 8.706787 BFGS: 151 12:49:35 -238.971319 9.127702 BFGS: 152 12:49:36 -239.052942 9.559643 BFGS: 153 12:49:36 -239.128578 10.049633 BFGS: 154 12:49:37 -239.233137 10.453168 BFGS: 155 12:49:38 -239.322111 10.919652 BFGS: 156 12:49:39 -239.407648 11.428425 BFGS: 157 12:49:40 -239.494612 11.947296 BFGS: 158 12:49:41 -239.600836 12.459605 BFGS: 159 12:49:42 -239.740668 12.862168 BFGS: 160 12:49:43 -239.900232 12.768776 BFGS: 161 12:49:44 -240.025423 12.857973 BFGS: 162 12:49:45 -240.129917 12.895929 BFGS: 163 12:49:45 -240.221216 12.937948 BFGS: 164 12:49:46 -240.303844 12.980133 BFGS: 165 12:49:47 -240.381225 13.037739 BFGS: 166 12:49:48 -240.454731 13.080785 BFGS: 167 12:49:49 -240.526631 13.125744 BFGS: 168 12:49:50 -240.597638 13.173613 BFGS: 169 12:49:51 -240.668676 13.223426 BFGS: 170 12:49:52 -240.740198 13.273608 BFGS: 171 12:49:53 -240.812481 13.324703 BFGS: 172 12:49:54 -240.885738 13.377550 BFGS: 173 12:49:55 -240.960159 13.432933 BFGS: 174 12:49:56 -241.035920 13.511800 BFGS: 175 12:49:57 -241.113188 13.749981 BFGS: 176 12:49:58 -241.192128 13.986397 BFGS: 177 12:49:59 -241.272974 14.221191 BFGS: 178 12:50:00 -241.356836 14.448266 BFGS: 179 12:50:01 -241.444240 14.668700 BFGS: 180 12:50:02 -241.533000 14.862845 BFGS: 181 12:50:03 -241.624286 15.067507 BFGS: 182 12:50:04 -241.718364 15.276978 BFGS: 183 12:50:05 -241.815444 15.488366 BFGS: 184 12:50:06 -241.915726 15.697504 BFGS: 185 12:50:07 -242.019148 15.900307 BFGS: 186 12:50:08 -242.126279 16.103634 BFGS: 187 12:50:09 -242.237286 16.307401 BFGS: 188 12:50:09 -242.352353 16.511038 BFGS: 189 12:50:10 -242.471676 16.714101 BFGS: 190 12:50:11 -242.595461 16.916225 BFGS: 191 12:50:12 -242.723926 17.117076 BFGS: 192 12:50:13 -242.857304 17.316335 BFGS: 193 12:50:14 -242.995843 17.513691 BFGS: 194 12:50:15 -243.139806 17.708834 BFGS: 195 12:50:16 -243.289473 17.901465 BFGS: 196 12:50:17 -243.445140 18.091288 BFGS: 197 12:50:18 -243.607121 18.278022 BFGS: 198 12:50:19 -243.775752 18.461397 BFGS: 199 12:50:20 -243.951385 18.641158 BFGS: 200 12:50:21 -244.134395 18.817065 BFGS: 201 12:50:22 -244.325593 18.988896 BFGS: 202 12:50:23 -244.524177 19.140810 BFGS: 203 12:50:24 -244.731780 19.296892 BFGS: 204 12:50:25 -244.950037 19.448246 BFGS: 205 12:50:26 -245.179036 19.590861 BFGS: 206 12:50:27 -245.417502 19.712539 BFGS: 207 12:50:28 -245.667917 19.842048 BFGS: 208 12:50:29 -245.928601 19.953990 BFGS: 209 12:50:30 -246.202478 20.072282 BFGS: 210 12:50:31 -246.489989 20.190630 BFGS: 211 12:50:32 -246.791692 20.306580 BFGS: 212 12:50:33 -247.108244 20.419083 BFGS: 213 12:50:34 -247.440406 20.527596 BFGS: 214 12:50:35 -247.789044 20.631787 BFGS: 215 12:50:36 -248.155134 20.731446 BFGS: 216 12:50:37 -248.539775 20.826453 BFGS: 217 12:50:38 -248.944200 20.916772 BFGS: 218 12:50:39 -249.370023 21.002447 BFGS: 219 12:50:40 -249.819255 21.083785 BFGS: 220 12:50:41 -250.279199 21.154265 BFGS: 221 12:50:42 -250.749445 21.218449 BFGS: 222 12:50:43 -251.250910 21.256283 BFGS: 223 12:50:44 -251.747593 21.305048 BFGS: 224 12:50:45 -252.246894 21.342666 BFGS: 225 12:50:46 -252.761798 21.370196 BFGS: 226 12:50:47 -253.284877 21.381843 BFGS: 227 12:50:48 -253.805787 21.408151 BFGS: 228 12:50:49 -254.305403 21.449160 BFGS: 229 12:50:50 -254.791953 21.489816 BFGS: 230 12:50:51 -255.282530 21.511363 BFGS: 231 12:50:52 -255.763518 21.542032 BFGS: 232 12:50:53 -256.238461 21.574432 BFGS: 233 12:50:54 -256.722217 21.589976 BFGS: 234 12:50:55 -257.197682 21.622443 BFGS: 235 12:50:56 -257.666963 21.661879 BFGS: 236 12:50:57 -258.131856 21.705368 BFGS: 237 12:50:58 -258.594142 21.752799 BFGS: 238 12:50:59 -259.078288 21.779366 BFGS: 239 12:51:01 -259.547862 21.841798 BFGS: 240 12:51:02 -260.007582 21.919112 BFGS: 241 12:51:03 -260.461598 22.004046 BFGS: 242 12:51:04 -260.912863 22.095183 BFGS: 243 12:51:05 -261.363324 22.193407 BFGS: 244 12:51:07 -261.814335 22.300247 BFGS: 245 12:51:08 -262.278217 22.401390 BFGS: 246 12:51:09 -262.761713 22.494319 BFGS: 247 12:51:10 -263.276338 22.601283 BFGS: 248 12:51:11 -263.797243 22.744651 BFGS: 249 12:51:12 -264.286879 22.959804 BFGS: 250 12:51:13 -264.764753 23.189616 BFGS: 251 12:51:14 -265.244139 23.417769 BFGS: 252 12:51:15 -265.750513 23.627559 BFGS: 253 12:51:17 -266.259873 23.864075 BFGS: 254 12:51:18 -266.776861 24.113890 BFGS: 255 12:51:19 -267.328319 24.338114 BFGS: 256 12:51:20 -267.881527 24.611642 BFGS: 257 12:51:21 -268.441405 24.904858 BFGS: 258 12:51:22 -269.029737 25.189564 BFGS: 259 12:51:24 -269.625339 25.502429 BFGS: 260 12:51:25 -270.233024 25.827260 BFGS: 261 12:51:26 -270.857231 26.158174 BFGS: 262 12:51:27 -271.500991 26.494494 BFGS: 263 12:51:29 -272.166146 26.837302 BFGS: 264 12:51:30 -272.853914 27.187621 BFGS: 265 12:51:31 -273.565379 27.903648 BFGS: 266 12:51:33 -274.301805 28.699734 BFGS: 267 12:51:34 -275.064823 29.513034 BFGS: 268 12:51:35 -275.907055 30.419261 BFGS: 269 12:51:37 -276.755045 31.305347 BFGS: 270 12:51:38 -277.617772 32.176484 BFGS: 271 12:51:40 -278.509527 33.048491 BFGS: 272 12:51:41 -279.442665 33.933153 BFGS: 273 12:51:43 -280.427340 34.837871 BFGS: 274 12:51:44 -281.511797 35.803472 BFGS: 275 12:51:45 -282.684702 36.797272 BFGS: 276 12:51:46 -283.987885 37.827278 BFGS: 277 12:51:48 -285.379717 38.804945 BFGS: 278 12:51:49 -286.941591 39.745018 BFGS: 279 12:51:50 -288.879599 40.528247 BFGS: 280 12:51:51 -291.819405 40.480763 BFGS: 281 12:51:52 -296.174238 34.563499 BFGS: 282 12:51:54 -298.838994 33.496535 BFGS: 283 12:51:55 -300.924911 33.192655 BFGS: 284 12:51:56 -302.238420 32.130338 BFGS: 285 12:51:57 -303.452268 31.411364 BFGS: 286 12:51:58 -304.552965 30.762932 BFGS: 287 12:52:00 -305.591533 30.216336 BFGS: 288 12:52:01 -306.600335 29.752999 BFGS: 289 12:52:02 -307.589670 29.339354 BFGS: 290 12:52:04 -308.562802 28.950329 BFGS: 291 12:52:05 -309.533244 28.594163 BFGS: 292 12:52:06 -310.505059 28.258253 BFGS: 293 12:52:07 -311.481317 27.936434 BFGS: 294 12:52:09 -312.464435 27.624202 BFGS: 295 12:52:10 -313.456717 27.317439 BFGS: 296 12:52:11 -314.451675 27.009123 BFGS: 297 12:52:13 -315.458888 26.708838 BFGS: 298 12:52:14 -316.478748 26.405816 BFGS: 299 12:52:15 -317.499012 26.085089 BFGS: 300 12:52:16 -318.531714 25.770168 BFGS: 301 12:52:18 -319.574747 25.445258 BFGS: 302 12:52:19 -320.625110 25.104893 BFGS: 303 12:52:20 -321.680262 24.747922 BFGS: 304 12:52:22 -322.738384 24.374880 BFGS: 305 12:52:23 -323.798233 23.986822 BFGS: 306 12:52:25 -324.858933 23.584900 BFGS: 307 12:52:26 -325.920043 23.166717 BFGS: 308 12:52:28 -326.968867 22.728923 BFGS: 309 12:52:29 -328.023171 22.300889 BFGS: 310 12:52:30 -329.081203 21.865200 BFGS: 311 12:52:32 -330.124956 21.397300 BFGS: 312 12:52:33 -331.185314 20.977741 BFGS: 313 12:52:35 -332.244470 20.531778 BFGS: 314 12:52:36 -333.299784 20.076258 BFGS: 315 12:52:38 -334.353597 19.618446 BFGS: 316 12:52:39 -335.390001 19.373898 BFGS: 317 12:52:41 -336.428643 20.458475 BFGS: 318 12:52:42 -337.469244 21.542661 BFGS: 319 12:52:43 -338.510266 22.616302 BFGS: 320 12:52:45 -339.549517 23.675036 BFGS: 321 12:52:46 -340.586842 24.721946 BFGS: 322 12:52:48 -341.621794 25.755543 BFGS: 323 12:52:49 -342.654826 26.775715 BFGS: 324 12:52:51 -343.680658 27.769706 BFGS: 325 12:52:52 -344.701036 28.748593 BFGS: 326 12:52:54 -345.720938 29.731202 BFGS: 327 12:52:56 -346.743545 30.715067 BFGS: 328 12:52:57 -347.768295 31.693660 BFGS: 329 12:52:59 -348.782155 32.626761 BFGS: 330 12:53:00 -349.804316 33.601698 BFGS: 331 12:53:02 -350.836042 34.594803 BFGS: 332 12:53:04 -351.895526 35.647940 BFGS: 333 12:53:05 -353.016484 36.562723 BFGS: 334 12:53:07 -354.124094 37.249266 BFGS: 335 12:53:08 -355.163746 37.864038 BFGS: 336 12:53:09 -356.141406 38.479458 BFGS: 337 12:53:11 -357.076588 39.146196 BFGS: 338 12:53:12 -357.997383 39.875339 BFGS: 339 12:53:14 -358.927116 40.627448 BFGS: 340 12:53:16 -359.877015 41.366565 BFGS: 341 12:53:17 -360.842393 42.045501 BFGS: 342 12:53:19 -361.809944 42.656374 BFGS: 343 12:53:20 -362.766976 43.211102 BFGS: 344 12:53:22 -363.706617 43.728241 BFGS: 345 12:53:24 -364.627910 44.222157 BFGS: 346 12:53:25 -365.533329 44.698752 BFGS: 347 12:53:27 -366.426011 45.155689 BFGS: 348 12:53:28 -367.307625 45.585085 BFGS: 349 12:53:30 -368.177223 45.977460 BFGS: 350 12:53:31 -369.031518 46.325561 BFGS: 351 12:53:33 -369.865774 46.631772 BFGS: 352 12:53:34 -370.681060 46.954754 BFGS: 353 12:53:36 -371.495259 47.352119 BFGS: 354 12:53:37 -372.334434 47.791237 BFGS: 355 12:53:39 -373.212258 48.178157 BFGS: 356 12:53:40 -374.120530 48.430514 BFGS: 357 12:53:41 -375.038583 48.552868 BFGS: 358 12:53:43 -375.953138 48.637092 BFGS: 359 12:53:44 -376.866007 48.695208 BFGS: 360 12:53:45 -377.788860 48.609053 BFGS: 361 12:53:47 -378.708077 48.589702 BFGS: 362 12:53:48 -379.647234 48.466410 BFGS: 363 12:53:49 -380.602480 48.209852 BFGS: 364 12:53:51 -381.565464 47.813149 BFGS: 365 12:53:52 -382.532595 47.362985 BFGS: 366 12:53:53 -383.510804 46.753773 BFGS: 367 12:53:55 -384.491529 46.031480 BFGS: 368 12:53:56 -385.484879 45.203149 BFGS: 369 12:53:57 -386.483981 44.219611 BFGS: 370 12:53:59 -387.499467 43.037365 BFGS: 371 12:54:00 -388.529487 41.756194 BFGS: 372 12:54:02 -389.578325 40.115864 BFGS: 373 12:54:03 -390.646653 38.907957 BFGS: 374 12:54:04 -391.753758 35.803004 BFGS: 375 12:54:05 -392.966398 38.274528 BFGS: 376 12:54:07 -394.334982 35.686327 BFGS: 377 12:54:08 -395.751173 32.914403 BFGS: 378 12:54:10 -397.194402 29.932382 BFGS: 379 12:54:12 -398.651010 26.818353 BFGS: 380 12:54:13 -400.117832 23.629985 BFGS: 381 12:54:15 -401.598192 22.574410 BFGS: 382 12:54:17 -403.101273 24.036790 BFGS: 383 12:54:18 -404.646246 25.239693 BFGS: 384 12:54:20 -406.249543 26.133891 BFGS: 385 12:54:22 -407.929333 26.672972 BFGS: 386 12:54:24 -409.715287 26.785090 BFGS: 387 12:54:25 -411.651083 26.331913 BFGS: 388 12:54:27 -413.843344 25.035609 BFGS: 389 12:54:29 -416.606616 22.082130 BFGS: 390 12:54:31 -418.905837 18.937634 BFGS: 391 12:54:33 -420.874993 16.253933 BFGS: 392 12:54:34 -422.677570 16.883550 BFGS: 393 12:54:36 -424.344859 17.559320 BFGS: 394 12:54:38 -425.889180 18.067822 BFGS: 395 12:54:39 -427.317887 18.493345 BFGS: 396 12:54:41 -428.652872 18.859655 BFGS: 397 12:54:42 -429.904629 19.191923 BFGS: 398 12:54:44 -431.085429 19.516310 BFGS: 399 12:54:45 -432.208297 19.835703 BFGS: 400 12:54:47 -433.280293 20.198607 BFGS: 401 12:54:48 -434.308446 21.627983 BFGS: 402 12:54:50 -435.298170 22.942031 BFGS: 403 12:54:51 -436.250395 24.141786 BFGS: 404 12:54:53 -437.174428 25.243159 BFGS: 405 12:54:54 -438.058366 26.258092 BFGS: 406 12:54:56 -438.918554 27.162712 BFGS: 407 12:54:57 -439.750337 28.001073 BFGS: 408 12:54:59 -440.560908 28.754267 BFGS: 409 12:55:01 -441.389469 29.439108 BFGS: 410 12:55:02 -442.329494 30.054911 BFGS: 411 12:55:04 -443.473591 30.569982 BFGS: 412 12:55:06 -444.855662 30.975155 BFGS: 413 12:55:07 -446.466863 31.337727 BFGS: 414 12:55:09 -448.288024 31.643324 BFGS: 415 12:55:11 -450.296168 31.890438 BFGS: 416 12:55:12 -452.465924 32.107106 BFGS: 417 12:55:14 -454.779851 32.280980 BFGS: 418 12:55:16 -457.216094 32.416786 BFGS: 419 12:55:18 -459.753243 32.505482 BFGS: 420 12:55:20 -462.369540 32.578089 BFGS: 421 12:55:22 -465.050606 32.596426 BFGS: 422 12:55:25 -467.773437 32.624781 BFGS: 423 12:55:27 -470.523053 32.573813 BFGS: 424 12:55:29 -473.272219 32.491875 BFGS: 425 12:55:30 -475.999620 32.386375 BFGS: 426 12:55:32 -478.700635 32.264457 BFGS: 427 12:55:34 -481.375825 32.098815 BFGS: 428 12:55:36 -484.021926 31.902227 BFGS: 429 12:55:38 -486.638938 31.672670 BFGS: 430 12:55:40 -489.227111 31.417638 BFGS: 431 12:55:42 -491.784829 31.113919 BFGS: 432 12:55:43 -494.311623 30.768711 BFGS: 433 12:55:45 -496.807836 30.378857 BFGS: 434 12:55:48 -499.271832 29.938778 BFGS: 435 12:55:49 -501.703111 29.444092 BFGS: 436 12:55:52 -504.100257 28.888947 BFGS: 437 12:55:54 -506.461398 28.276922 BFGS: 438 12:55:56 -508.785391 27.587382 BFGS: 439 12:55:57 -511.068137 26.824379 BFGS: 440 12:55:59 -513.307258 25.940235 BFGS: 441 12:56:01 -515.495844 24.973207 BFGS: 442 12:56:03 -517.630628 23.850708 BFGS: 443 12:56:05 -519.697881 22.603070 BFGS: 444 12:56:07 -521.689906 21.151852 BFGS: 445 12:56:10 -523.593909 19.499166 BFGS: 446 12:56:12 -525.394103 17.551211 BFGS: 447 12:56:14 -527.067681 18.082567 BFGS: 448 12:56:16 -528.481274 19.134312 BFGS: 449 12:56:18 -529.519761 20.003361 BFGS: 450 12:56:20 -530.277772 20.651101 BFGS: 451 12:56:22 -530.833575 21.026416 BFGS: 452 12:56:24 -531.252327 21.073593 BFGS: 453 12:56:27 -531.580345 20.707270 BFGS: 454 12:56:30 -531.848987 19.795807 BFGS: 455 12:56:32 -532.074125 18.105910 BFGS: 456 12:56:35 -532.224688 17.121061 BFGS: 457 12:56:37 -532.403913 16.123353 BFGS: 458 12:56:40 -532.509157 15.758546 BFGS: 459 12:56:42 -532.801569 14.940037 BFGS: 460 12:56:45 -533.393548 13.919656 BFGS: 461 12:56:47 -534.194734 15.093575 BFGS: 462 12:56:49 -535.187206 16.179131 BFGS: 463 12:56:52 -536.326266 17.201742 BFGS: 464 12:56:54 -537.568096 18.169393 BFGS: 465 12:56:57 -538.874905 19.097624 BFGS: 466 12:56:59 -540.232727 19.987505 BFGS: 467 12:57:01 -541.621754 20.841136 BFGS: 468 12:57:03 -543.027613 21.664286 BFGS: 469 12:57:05 -544.441940 22.441734 BFGS: 470 12:57:08 -545.857489 23.153643 BFGS: 471 12:57:10 -547.264889 23.818510 BFGS: 472 12:57:12 -548.663438 24.425073 BFGS: 473 12:57:14 -550.052833 24.951253 BFGS: 474 12:57:16 -551.430474 25.384782 BFGS: 475 12:57:18 -552.794137 25.728946 BFGS: 476 12:57:21 -554.140811 25.920201 BFGS: 477 12:57:23 -555.475326 25.946283 BFGS: 478 12:57:25 -556.732883 25.802568 BFGS: 479 12:57:27 -557.914015 25.465772 BFGS: 480 12:57:29 -559.032154 24.916000 BFGS: 481 12:57:32 -560.097663 24.160880 BFGS: 482 12:57:34 -561.118075 23.183486 BFGS: 483 12:57:36 -562.103892 21.980407 BFGS: 484 12:57:38 -563.062965 20.532483 BFGS: 485 12:57:40 -563.997957 18.850126 BFGS: 486 12:57:43 -564.909424 16.922673 BFGS: 487 12:57:45 -565.799365 15.114209 BFGS: 488 12:57:47 -566.664300 14.515840 BFGS: 489 12:57:50 -567.496546 14.155745 BFGS: 490 12:57:52 -568.287165 13.092716 BFGS: 491 12:57:54 -568.994312 10.925387 BFGS: 492 12:57:57 -569.338342 9.648721 BFGS: 493 12:57:59 -569.559482 8.605722 BFGS: 494 12:58:02 -569.676534 7.972783 BFGS: 495 12:58:04 -569.703668 7.952982 BFGS: 496 12:58:07 -569.711668 8.004465 BFGS: 497 12:58:09 -569.715914 8.049833 BFGS: 498 12:58:12 -569.717444 8.046770 BFGS: 499 12:58:15 -569.721935 7.983233 BFGS: 500 12:58:17 -569.725891 7.909879 BFGS: 501 12:58:20 -569.733337 7.782585 BFGS: 502 12:58:22 -569.752918 7.508840 BFGS: 503 12:58:25 -569.798483 6.975989 BFGS: 504 12:58:28 -569.896329 6.078556 BFGS: 505 12:58:30 -570.118276 6.179232 BFGS: 506 12:58:33 -570.463371 6.219863 BFGS: 507 12:58:35 -570.842306 4.150110 BFGS: 508 12:58:37 -571.000982 1.929375 BFGS: 509 12:58:40 -571.032826 0.978421 BFGS: 510 12:58:42 -571.035589 0.963242 BFGS: 511 12:58:45 -571.036354 0.976719 BFGS: 512 12:58:47 -571.036453 0.980598 BFGS: 513 12:58:50 -571.036497 0.986312 BFGS: 514 12:58:52 -571.036516 0.990526 BFGS: 515 12:58:55 -571.036524 0.993293 BFGS: 516 12:58:57 -571.036527 0.995349 BFGS: 517 12:59:00 -571.036528 0.996299 BFGS: 518 12:59:02 -571.036529 0.997438 BFGS: 519 12:59:05 -571.036529 0.997583 BFGS: 520 12:59:08 -571.036531 0.998513 BFGS: 521 12:59:10 -571.036533 0.999442 BFGS: 522 12:59:13 -571.036542 1.001177 BFGS: 523 12:59:15 -571.036563 1.003811 BFGS: 524 12:59:18 -571.036620 1.008266 BFGS: 525 12:59:20 -571.036766 1.015708 BFGS: 526 12:59:23 -571.037151 1.028609 BFGS: 527 12:59:25 -571.038156 1.051527 BFGS: 528 12:59:28 -571.040784 1.093600 BFGS: 529 12:59:30 -571.047639 1.172665 BFGS: 530 12:59:33 -571.065533 1.457563 BFGS: 531 12:59:36 -571.112256 1.929808 BFGS: 532 12:59:38 -571.224269 2.562084 BFGS: 533 12:59:41 -571.442497 3.733871 BFGS: 534 12:59:43 -571.653886 4.074364 BFGS: 535 12:59:46 -571.878867 3.891847 BFGS: 536 12:59:48 -572.123854 3.408670 BFGS: 537 12:59:50 -572.362149 2.746999 BFGS: 538 12:59:53 -572.559913 2.157311 BFGS: 539 12:59:55 -572.709510 1.809240 BFGS: 540 12:59:57 -572.822081 1.551111 BFGS: 541 12:59:59 -572.911156 1.370565 BFGS: 542 13:00:02 -572.985489 1.333776 BFGS: 543 13:00:04 -573.056223 1.367138 BFGS: 544 13:00:06 -573.127760 1.467563 BFGS: 545 13:00:09 -573.209752 1.426232 BFGS: 546 13:00:11 -573.291937 1.385244 BFGS: 547 13:00:13 -573.377989 1.391161 BFGS: 548 13:00:15 -573.482394 1.306819 BFGS: 549 13:00:17 -573.610147 1.230642 BFGS: 550 13:00:20 -573.762295 1.141424 BFGS: 551 13:00:22 -573.940678 1.250344 BFGS: 552 13:00:24 -574.148636 1.502271 BFGS: 553 13:00:26 -574.387796 1.724838 BFGS: 554 13:00:28 -574.663952 1.938203 BFGS: 555 13:00:30 -574.984203 2.140264 BFGS: 556 13:00:33 -575.359506 2.351035 BFGS: 557 13:00:35 -575.801892 2.531763 BFGS: 558 13:00:37 -576.332433 2.735075 BFGS: 559 13:00:39 -576.976497 2.963113 BFGS: 560 13:00:41 -577.768574 3.194733 BFGS: 561 13:00:44 -578.764925 3.679339 BFGS: 562 13:00:46 -580.033814 4.530022 BFGS: 563 13:00:48 -581.654203 5.517094 BFGS: 564 13:00:50 -583.698026 6.550306 BFGS: 565 13:00:52 -586.158277 7.423426 BFGS: 566 13:00:55 -588.822428 7.738087 BFGS: 567 13:00:57 -591.194943 7.150827 BFGS: 568 13:00:59 -592.968068 6.218267 BFGS: 569 13:01:01 -594.151923 5.766085 BFGS: 570 13:01:04 -594.928307 5.564779 BFGS: 571 13:01:06 -595.459402 4.923031 BFGS: 572 13:01:08 -595.824917 3.803978 BFGS: 573 13:01:10 -596.051454 2.196056 BFGS: 574 13:01:12 -596.134651 0.465414 BFGS: 575 13:01:14 -596.140555 1.494101 BFGS: 576 13:01:16 -596.147533 0.466422 BFGS: 577 13:01:18 -596.149885 0.414750 BFGS: 578 13:01:20 -596.150939 0.420411 BFGS: 579 13:01:23 -596.154255 0.321419 BFGS: 580 13:01:25 -596.156161 0.161602 BFGS: 581 13:01:27 -596.156897 0.054860 BFGS: 582 13:01:29 -596.156986 0.018690 BFGS: 583 13:01:31 -596.156989 0.008689 BFGS: 584 13:01:33 -596.156990 0.002084 BFGS: 585 13:01:36 -596.156990 0.000177 BFGS: 586 13:01:38 -596.156990 0.000019 BFGS: 587 13:01:40 -596.156990 0.000004 BFGS: 588 13:01:42 -596.156990 0.000000 BFGS: 589 13:01:45 -596.156990 0.000000 BFGS: 590 13:01:47 -596.156990 0.000000 Minimization converged after 590 steps. Maximum force component: 1.5935432160421385e-08 eV/Angstrom Maximum stress component: 2.361540102453096e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[4.25398833e-32 1.88884717e-31 3.40499111e-01] [5.00000000e-01 5.00000000e-01 8.40499111e-01] [7.01274167e-01 3.14109840e-32 7.18162071e-01] [2.98725833e-01 0.00000000e+00 7.18162071e-01] [7.26540700e-32 7.01274167e-01 7.18162071e-01] [1.38757056e-31 2.98725833e-01 7.18162071e-01] [2.01274167e-01 5.00000000e-01 2.18162071e-01] [7.98725833e-01 5.00000000e-01 2.18162071e-01] [5.00000000e-01 2.01274167e-01 2.18162071e-01] [5.00000000e-01 7.98725833e-01 2.18162071e-01] [1.15352988e-32 3.60179283e-32 8.40214182e-01] [5.00000000e-01 5.00000000e-01 3.40214182e-01] [4.15823118e-01 4.15823118e-01 4.87733870e-01] [5.84176882e-01 5.84176882e-01 4.87733870e-01] [5.84176882e-01 4.15823118e-01 4.87733870e-01] [4.15823118e-01 5.84176882e-01 4.87733870e-01] [9.15823118e-01 9.15823118e-01 9.87733870e-01] [8.41768816e-02 8.41768816e-02 9.87733870e-01] [8.41768816e-02 9.15823118e-01 9.87733870e-01] [9.15823118e-01 8.41768816e-02 9.87733870e-01] [7.84871107e-01 0.00000000e+00 7.81706908e-02] [2.15128893e-01 4.58076850e-32 7.81706908e-02] [0.00000000e+00 7.84871107e-01 7.81706908e-02] [0.00000000e+00 2.15128893e-01 7.81706908e-02] [2.84871107e-01 5.00000000e-01 5.78170691e-01] [7.15128893e-01 5.00000000e-01 5.78170691e-01] [5.00000000e-01 2.84871107e-01 5.78170691e-01] [5.00000000e-01 7.15128893e-01 5.78170691e-01]] cellpar = Cell([[3.678834020992953, 7.082792735909792e-36, -1.1126855665541715e-35], [-3.53502379198057e-35, 3.6788340209930483, 2.0985802859080533e-17], [-1.3340768432894424e-35, 1.7594239154862282e-17, 2.947640513801524]]) forces = [[-5.80417667e-30 4.41042169e-28 7.77793379e-11] [-3.52022620e-46 4.41042169e-28 7.77793379e-11] [-1.59354322e-08 -6.03256535e-27 -1.01163469e-09] [ 1.59354322e-08 -6.03836952e-27 -1.01163469e-09] [ 1.57703534e-43 -1.59354322e-08 -1.01163469e-09] [-1.16083533e-29 1.59354322e-08 -1.01163469e-09] [-1.59354322e-08 -6.03836952e-27 -1.01163469e-09] [ 1.59354322e-08 -6.03546743e-27 -1.01163469e-09] [ 1.57703534e-43 -1.59354322e-08 -1.01163469e-09] [-1.16083533e-29 1.59354322e-08 -1.01163469e-09] [-5.80417667e-30 4.37870764e-26 7.33195250e-09] [-3.31837889e-44 4.37812722e-26 7.33195250e-09] [ 1.94712593e-09 1.94712593e-09 -2.14916006e-10] [-1.94712593e-09 -1.94712593e-09 -2.14916006e-10] [-1.94712593e-09 1.94712593e-09 -2.14916006e-10] [ 1.94712593e-09 -1.94712593e-09 -2.14916006e-10] [ 1.94712593e-09 1.94712593e-09 -2.14916006e-10] [-1.94712593e-09 -1.94712593e-09 -2.14916006e-10] [-1.94712593e-09 1.94712593e-09 -2.14916006e-10] [ 1.94712593e-09 -1.94712593e-09 -2.14916006e-10] [ 1.04058548e-09 -3.73585813e-27 -6.25884796e-10] [-1.04058548e-09 -3.74166231e-27 -6.25884796e-10] [-7.16637596e-45 1.04058548e-09 -6.25884796e-10] [ 1.28317779e-44 -1.04058548e-09 -6.25884796e-10] [ 1.04058548e-09 -3.73730917e-27 -6.25884796e-10] [-1.04058548e-09 -3.73585813e-27 -6.25884796e-10] [-7.16637596e-45 1.04058548e-09 -6.25884796e-10] [ 1.28317779e-44 -1.04058548e-09 -6.25884796e-10]] stress = [-2.36154010e-10 -2.36154010e-10 1.67472135e-10 1.97454195e-26 -1.55541890e-45 -1.71698632e-62] energy per atom = -21.291321060445828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0