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 16:56:01 -124.979932 12.0564 BFGS: 1 16:56:01 -135.473520 12.7697 BFGS: 2 16:56:01 -144.483957 11.3034 BFGS: 3 16:56:01 -149.222083 15.1204 BFGS: 4 16:56:01 -148.951246 12.9881 BFGS: 5 16:56:01 -149.348081 9.3625 BFGS: 6 16:56:01 -150.177162 2.2800 BFGS: 7 16:56:01 -150.465953 1.4486 BFGS: 8 16:56:01 -150.504351 0.3793 BFGS: 9 16:56:01 -150.532137 0.5723 BFGS: 10 16:56:01 -150.648966 2.9155 BFGS: 11 16:56:01 -150.755690 4.6774 BFGS: 12 16:56:01 -150.891517 6.0481 BFGS: 13 16:56:01 -151.086406 7.0785 BFGS: 14 16:56:01 -151.331073 7.9779 BFGS: 15 16:56:01 -151.643900 8.7104 BFGS: 16 16:56:01 -152.022179 9.3932 BFGS: 17 16:56:01 -152.460271 10.1326 BFGS: 18 16:56:01 -152.941788 11.0351 BFGS: 19 16:56:01 -153.675269 11.8045 BFGS: 20 16:56:02 -154.943459 12.2771 BFGS: 21 16:56:02 -157.006288 12.7383 BFGS: 22 16:56:02 -160.281036 13.2987 BFGS: 23 16:56:02 -165.482929 17.3871 BFGS: 24 16:56:02 -173.643743 24.5346 BFGS: 25 16:56:02 -185.448162 31.6674 BFGS: 26 16:56:02 -196.046857 13.1592 BFGS: 27 16:56:02 -196.495513 30.7658 BFGS: 28 16:56:02 -198.799025 13.7273 BFGS: 29 16:56:02 -200.383017 9.0078 BFGS: 30 16:56:02 -201.534332 6.2453 BFGS: 31 16:56:02 -202.476743 4.1248 BFGS: 32 16:56:02 -203.130667 2.4102 BFGS: 33 16:56:02 -203.559223 1.4340 BFGS: 34 16:56:02 -203.770816 1.1551 BFGS: 35 16:56:02 -203.828399 0.8200 BFGS: 36 16:56:02 -203.847438 0.8803 BFGS: 37 16:56:02 -203.876850 0.7414 BFGS: 38 16:56:03 -203.942838 1.1564 BFGS: 39 16:56:03 -204.021228 1.4569 BFGS: 40 16:56:03 -204.107386 1.7194 BFGS: 41 16:56:03 -204.199140 1.9603 BFGS: 42 16:56:03 -204.296050 2.1908 BFGS: 43 16:56:03 -204.400742 2.4213 BFGS: 44 16:56:03 -204.518437 2.7620 BFGS: 45 16:56:03 -204.656029 3.0981 BFGS: 46 16:56:03 -204.820937 3.5007 BFGS: 47 16:56:03 -205.020247 3.8976 BFGS: 48 16:56:03 -205.260169 4.2991 BFGS: 49 16:56:03 -205.545529 4.7189 BFGS: 50 16:56:03 -205.879088 5.1707 BFGS: 51 16:56:03 -206.263110 5.6650 BFGS: 52 16:56:03 -206.679179 6.2173 BFGS: 53 16:56:04 -207.131284 6.8125 BFGS: 54 16:56:04 -207.613945 7.4371 BFGS: 55 16:56:04 -208.121748 8.0740 BFGS: 56 16:56:04 -208.644349 8.7075 BFGS: 57 16:56:04 -209.213047 9.3307 BFGS: 58 16:56:04 -209.863150 9.9452 BFGS: 59 16:56:04 -210.677600 10.5514 BFGS: 60 16:56:05 -211.638099 11.1128 BFGS: 61 16:56:05 -212.782503 11.6322 BFGS: 62 16:56:05 -214.135090 12.0881 BFGS: 63 16:56:05 -215.694743 12.4202 BFGS: 64 16:56:05 -217.394272 12.4617 BFGS: 65 16:56:05 -219.058600 11.8932 BFGS: 66 16:56:05 -220.373939 10.1964 BFGS: 67 16:56:06 -220.886790 8.0899 BFGS: 68 16:56:06 -221.164767 7.7402 BFGS: 69 16:56:06 -221.454660 7.7180 BFGS: 70 16:56:06 -221.754191 7.7268 BFGS: 71 16:56:06 -222.067215 7.7614 BFGS: 72 16:56:06 -222.392793 7.8118 BFGS: 73 16:56:06 -222.729375 7.8728 BFGS: 74 16:56:07 -223.075242 7.9405 BFGS: 75 16:56:07 -223.428693 8.0123 BFGS: 76 16:56:07 -223.788009 8.0858 BFGS: 77 16:56:07 -224.151276 8.1592 BFGS: 78 16:56:07 -224.516516 8.2521 BFGS: 79 16:56:07 -224.887284 8.3282 BFGS: 80 16:56:07 -225.259100 8.3950 BFGS: 81 16:56:07 -225.632959 8.4594 BFGS: 82 16:56:08 -226.008878 8.5195 BFGS: 83 16:56:08 -226.386913 8.5749 BFGS: 84 16:56:08 -226.767113 8.6246 BFGS: 85 16:56:08 -227.149710 8.6689 BFGS: 86 16:56:08 -227.533508 8.7044 BFGS: 87 16:56:08 -227.918125 8.7318 BFGS: 88 16:56:08 -228.302806 8.7498 BFGS: 89 16:56:08 -228.686958 8.7577 BFGS: 90 16:56:09 -229.070252 8.7549 BFGS: 91 16:56:09 -229.452258 8.7403 BFGS: 92 16:56:09 -229.832503 8.7131 BFGS: 93 16:56:09 -230.210470 8.6724 BFGS: 94 16:56:09 -230.585602 8.6174 BFGS: 95 16:56:09 -230.957306 8.5472 BFGS: 96 16:56:09 -231.324956 8.4610 BFGS: 97 16:56:09 -231.687899 8.3582 BFGS: 98 16:56:09 -232.045455 8.2380 BFGS: 99 16:56:10 -232.396930 8.0999 BFGS: 100 16:56:10 -232.741614 7.9434 BFGS: 101 16:56:10 -233.078793 7.7680 BFGS: 102 16:56:10 -233.407756 7.5735 BFGS: 103 16:56:10 -233.727798 7.3597 BFGS: 104 16:56:10 -234.038230 7.1266 BFGS: 105 16:56:10 -234.338387 6.8741 BFGS: 106 16:56:10 -234.627635 6.6027 BFGS: 107 16:56:10 -234.905377 6.3125 BFGS: 108 16:56:11 -235.171064 6.0042 BFGS: 109 16:56:11 -235.424198 5.6784 BFGS: 110 16:56:11 -235.664570 5.3360 BFGS: 111 16:56:11 -235.891194 4.9776 BFGS: 112 16:56:11 -236.104393 4.6037 BFGS: 113 16:56:11 -236.303469 4.2186 BFGS: 114 16:56:11 -236.489013 3.8235 BFGS: 115 16:56:11 -236.660482 3.4176 BFGS: 116 16:56:11 -236.818279 3.0038 BFGS: 117 16:56:11 -236.962388 2.5834 BFGS: 118 16:56:11 -237.093256 2.1587 BFGS: 119 16:56:11 -237.211198 1.7316 BFGS: 120 16:56:11 -237.316836 1.3044 BFGS: 121 16:56:11 -237.410767 1.1630 BFGS: 122 16:56:11 -237.493834 1.0343 BFGS: 123 16:56:11 -237.567114 0.9125 BFGS: 124 16:56:12 -237.631533 0.8372 BFGS: 125 16:56:12 -237.688115 1.2114 BFGS: 126 16:56:12 -237.738120 1.5762 BFGS: 127 16:56:12 -237.783398 1.9339 BFGS: 128 16:56:12 -237.824439 2.2859 BFGS: 129 16:56:12 -237.862564 2.6265 BFGS: 130 16:56:12 -237.898799 2.9540 BFGS: 131 16:56:12 -237.934128 3.2638 BFGS: 132 16:56:12 -237.969230 3.5642 BFGS: 133 16:56:12 -238.004742 3.8457 BFGS: 134 16:56:12 -238.040921 4.1229 BFGS: 135 16:56:12 -238.078140 4.3794 BFGS: 136 16:56:12 -238.116325 4.6376 BFGS: 137 16:56:12 -238.155739 4.8752 BFGS: 138 16:56:12 -238.196196 5.1157 BFGS: 139 16:56:13 -238.238172 5.3413 BFGS: 140 16:56:13 -238.280907 5.5676 BFGS: 141 16:56:13 -238.324945 5.7844 BFGS: 142 16:56:13 -238.366461 6.0105 BFGS: 143 16:56:13 -238.420158 6.2609 BFGS: 144 16:56:13 -238.476646 6.5530 BFGS: 145 16:56:13 -238.536658 6.8765 BFGS: 146 16:56:13 -238.602373 7.2165 BFGS: 147 16:56:13 -238.672756 7.5687 BFGS: 148 16:56:13 -238.745796 7.9329 BFGS: 149 16:56:13 -238.820249 8.3106 BFGS: 150 16:56:13 -238.895465 8.7068 BFGS: 151 16:56:13 -238.971319 9.1277 BFGS: 152 16:56:13 -239.052942 9.5596 BFGS: 153 16:56:13 -239.128578 10.0496 BFGS: 154 16:56:13 -239.233137 10.4532 BFGS: 155 16:56:14 -239.322111 10.9197 BFGS: 156 16:56:14 -239.407648 11.4284 BFGS: 157 16:56:14 -239.494612 11.9473 BFGS: 158 16:56:14 -239.600836 12.4596 BFGS: 159 16:56:14 -239.740668 12.8622 BFGS: 160 16:56:14 -239.900232 12.7688 BFGS: 161 16:56:14 -240.025423 12.8580 BFGS: 162 16:56:15 -240.129917 12.8959 BFGS: 163 16:56:15 -240.221216 12.9379 BFGS: 164 16:56:15 -240.303844 12.9801 BFGS: 165 16:56:15 -240.381225 13.0377 BFGS: 166 16:56:15 -240.454731 13.0808 BFGS: 167 16:56:15 -240.526631 13.1257 BFGS: 168 16:56:15 -240.597638 13.1736 BFGS: 169 16:56:16 -240.668676 13.2234 BFGS: 170 16:56:16 -240.740198 13.2736 BFGS: 171 16:56:16 -240.812481 13.3247 BFGS: 172 16:56:16 -240.885738 13.3775 BFGS: 173 16:56:16 -240.960159 13.4329 BFGS: 174 16:56:16 -241.035920 13.5118 BFGS: 175 16:56:16 -241.113188 13.7500 BFGS: 176 16:56:16 -241.192128 13.9864 BFGS: 177 16:56:16 -241.272974 14.2212 BFGS: 178 16:56:16 -241.356836 14.4483 BFGS: 179 16:56:16 -241.444240 14.6687 BFGS: 180 16:56:16 -241.533000 14.8628 BFGS: 181 16:56:16 -241.624286 15.0675 BFGS: 182 16:56:17 -241.718364 15.2770 BFGS: 183 16:56:17 -241.815444 15.4884 BFGS: 184 16:56:17 -241.915726 15.6975 BFGS: 185 16:56:17 -242.019148 15.9003 BFGS: 186 16:56:17 -242.126279 16.1036 BFGS: 187 16:56:17 -242.237286 16.3074 BFGS: 188 16:56:17 -242.352353 16.5110 BFGS: 189 16:56:17 -242.471676 16.7141 BFGS: 190 16:56:17 -242.595461 16.9162 BFGS: 191 16:56:17 -242.723926 17.1171 BFGS: 192 16:56:17 -242.857304 17.3163 BFGS: 193 16:56:17 -242.995843 17.5137 BFGS: 194 16:56:17 -243.139806 17.7088 BFGS: 195 16:56:17 -243.289473 17.9015 BFGS: 196 16:56:17 -243.445140 18.0913 BFGS: 197 16:56:17 -243.607121 18.2780 BFGS: 198 16:56:17 -243.775752 18.4614 BFGS: 199 16:56:17 -243.951385 18.6412 BFGS: 200 16:56:18 -244.134395 18.8171 BFGS: 201 16:56:18 -244.325593 18.9889 BFGS: 202 16:56:18 -244.524177 19.1408 BFGS: 203 16:56:18 -244.731780 19.2969 BFGS: 204 16:56:18 -244.950037 19.4482 BFGS: 205 16:56:18 -245.179036 19.5909 BFGS: 206 16:56:18 -245.417502 19.7125 BFGS: 207 16:56:18 -245.667917 19.8420 BFGS: 208 16:56:18 -245.928601 19.9540 BFGS: 209 16:56:18 -246.202478 20.0723 BFGS: 210 16:56:18 -246.489989 20.1906 BFGS: 211 16:56:18 -246.791692 20.3066 BFGS: 212 16:56:18 -247.108244 20.4191 BFGS: 213 16:56:18 -247.440406 20.5276 BFGS: 214 16:56:19 -247.789044 20.6318 BFGS: 215 16:56:19 -248.155134 20.7314 BFGS: 216 16:56:19 -248.539775 20.8265 BFGS: 217 16:56:19 -248.944200 20.9168 BFGS: 218 16:56:19 -249.370023 21.0024 BFGS: 219 16:56:19 -249.819255 21.0838 BFGS: 220 16:56:19 -250.279199 21.1543 BFGS: 221 16:56:19 -250.749445 21.2184 BFGS: 222 16:56:19 -251.250910 21.2563 BFGS: 223 16:56:20 -251.747593 21.3050 BFGS: 224 16:56:20 -252.246894 21.3427 BFGS: 225 16:56:20 -252.761798 21.3702 BFGS: 226 16:56:20 -253.284877 21.3818 BFGS: 227 16:56:20 -253.805787 21.4082 BFGS: 228 16:56:20 -254.305403 21.4492 BFGS: 229 16:56:20 -254.791953 21.4898 BFGS: 230 16:56:20 -255.282530 21.5114 BFGS: 231 16:56:20 -255.763518 21.5420 BFGS: 232 16:56:21 -256.238461 21.5744 BFGS: 233 16:56:21 -256.722217 21.5900 BFGS: 234 16:56:21 -257.197682 21.6224 BFGS: 235 16:56:21 -257.666963 21.6619 BFGS: 236 16:56:21 -258.131856 21.7054 BFGS: 237 16:56:21 -258.594142 21.7528 BFGS: 238 16:56:21 -259.078288 21.7794 BFGS: 239 16:56:21 -259.547862 21.8418 BFGS: 240 16:56:21 -260.007582 21.9191 BFGS: 241 16:56:21 -260.461598 22.0040 BFGS: 242 16:56:21 -260.912863 22.0952 BFGS: 243 16:56:21 -261.363324 22.1934 BFGS: 244 16:56:22 -261.814335 22.3002 BFGS: 245 16:56:22 -262.278217 22.4014 BFGS: 246 16:56:22 -262.761713 22.4943 BFGS: 247 16:56:22 -263.276338 22.6013 BFGS: 248 16:56:22 -263.797243 22.7447 BFGS: 249 16:56:22 -264.286879 22.9598 BFGS: 250 16:56:22 -264.764753 23.1896 BFGS: 251 16:56:22 -265.244139 23.4178 BFGS: 252 16:56:22 -265.750513 23.6276 BFGS: 253 16:56:22 -266.259873 23.8641 BFGS: 254 16:56:23 -266.776861 24.1139 BFGS: 255 16:56:23 -267.328319 24.3381 BFGS: 256 16:56:23 -267.881527 24.6116 BFGS: 257 16:56:23 -268.441405 24.9049 BFGS: 258 16:56:23 -269.029737 25.1896 BFGS: 259 16:56:23 -269.625339 25.5024 BFGS: 260 16:56:23 -270.233024 25.8273 BFGS: 261 16:56:23 -270.857231 26.1582 BFGS: 262 16:56:24 -271.500991 26.4945 BFGS: 263 16:56:24 -272.166146 26.8373 BFGS: 264 16:56:24 -272.853914 27.1876 BFGS: 265 16:56:24 -273.565379 27.9036 BFGS: 266 16:56:24 -274.301805 28.6997 BFGS: 267 16:56:24 -275.064823 29.5130 BFGS: 268 16:56:24 -275.907055 30.4193 BFGS: 269 16:56:24 -276.755045 31.3053 BFGS: 270 16:56:25 -277.617772 32.1765 BFGS: 271 16:56:25 -278.509527 33.0485 BFGS: 272 16:56:25 -279.442665 33.9332 BFGS: 273 16:56:25 -280.427340 34.8379 BFGS: 274 16:56:25 -281.511797 35.8035 BFGS: 275 16:56:25 -282.684702 36.7973 BFGS: 276 16:56:25 -283.987885 37.8273 BFGS: 277 16:56:25 -285.379717 38.8049 BFGS: 278 16:56:25 -286.941591 39.7450 BFGS: 279 16:56:25 -288.879599 40.5282 BFGS: 280 16:56:26 -291.819405 40.4808 BFGS: 281 16:56:26 -296.174238 34.5635 BFGS: 282 16:56:26 -298.838994 33.4965 BFGS: 283 16:56:26 -300.924911 33.1927 BFGS: 284 16:56:26 -302.238420 32.1303 BFGS: 285 16:56:26 -303.452268 31.4114 BFGS: 286 16:56:26 -304.552965 30.7629 BFGS: 287 16:56:26 -305.591533 30.2163 BFGS: 288 16:56:27 -306.600335 29.7530 BFGS: 289 16:56:27 -307.589670 29.3394 BFGS: 290 16:56:27 -308.562802 28.9503 BFGS: 291 16:56:27 -309.533244 28.5942 BFGS: 292 16:56:27 -310.505059 28.2583 BFGS: 293 16:56:27 -311.481317 27.9364 BFGS: 294 16:56:27 -312.464435 27.6242 BFGS: 295 16:56:27 -313.456717 27.3174 BFGS: 296 16:56:28 -314.451675 27.0091 BFGS: 297 16:56:28 -315.458888 26.7088 BFGS: 298 16:56:28 -316.478748 26.4058 BFGS: 299 16:56:28 -317.499012 26.0851 BFGS: 300 16:56:28 -318.531714 25.7702 BFGS: 301 16:56:28 -319.574747 25.4453 BFGS: 302 16:56:29 -320.625110 25.1049 BFGS: 303 16:56:29 -321.680262 24.7479 BFGS: 304 16:56:29 -322.738384 24.3749 BFGS: 305 16:56:29 -323.798233 23.9868 BFGS: 306 16:56:29 -324.858933 23.5849 BFGS: 307 16:56:29 -325.920043 23.1667 BFGS: 308 16:56:29 -326.968867 22.7289 BFGS: 309 16:56:30 -328.023171 22.3009 BFGS: 310 16:56:30 -329.081203 21.8652 BFGS: 311 16:56:30 -330.124956 21.3973 BFGS: 312 16:56:30 -331.185314 20.9777 BFGS: 313 16:56:30 -332.244470 20.5318 BFGS: 314 16:56:30 -333.299784 20.0763 BFGS: 315 16:56:31 -334.353597 19.6184 BFGS: 316 16:56:31 -335.390001 19.3739 BFGS: 317 16:56:31 -336.428643 20.4585 BFGS: 318 16:56:31 -337.469244 21.5427 BFGS: 319 16:56:31 -338.510266 22.6163 BFGS: 320 16:56:31 -339.549517 23.6750 BFGS: 321 16:56:31 -340.586842 24.7219 BFGS: 322 16:56:32 -341.621794 25.7555 BFGS: 323 16:56:32 -342.654826 26.7757 BFGS: 324 16:56:32 -343.680658 27.7697 BFGS: 325 16:56:32 -344.701036 28.7486 BFGS: 326 16:56:32 -345.720938 29.7312 BFGS: 327 16:56:32 -346.743545 30.7151 BFGS: 328 16:56:32 -347.768295 31.6937 BFGS: 329 16:56:33 -348.782155 32.6268 BFGS: 330 16:56:33 -349.804316 33.6017 BFGS: 331 16:56:33 -350.836042 34.5948 BFGS: 332 16:56:33 -351.895526 35.6479 BFGS: 333 16:56:33 -353.016484 36.5627 BFGS: 334 16:56:33 -354.124094 37.2493 BFGS: 335 16:56:33 -355.163746 37.8640 BFGS: 336 16:56:34 -356.141406 38.4795 BFGS: 337 16:56:34 -357.076588 39.1462 BFGS: 338 16:56:34 -357.997383 39.8753 BFGS: 339 16:56:34 -358.927116 40.6274 BFGS: 340 16:56:34 -359.877015 41.3666 BFGS: 341 16:56:35 -360.842393 42.0455 BFGS: 342 16:56:35 -361.809944 42.6564 BFGS: 343 16:56:35 -362.766976 43.2111 BFGS: 344 16:56:35 -363.706617 43.7282 BFGS: 345 16:56:35 -364.627910 44.2222 BFGS: 346 16:56:36 -365.533329 44.6988 BFGS: 347 16:56:36 -366.426011 45.1557 BFGS: 348 16:56:36 -367.307625 45.5851 BFGS: 349 16:56:36 -368.177223 45.9775 BFGS: 350 16:56:36 -369.031518 46.3256 BFGS: 351 16:56:36 -369.865774 46.6318 BFGS: 352 16:56:37 -370.681060 46.9548 BFGS: 353 16:56:37 -371.495259 47.3521 BFGS: 354 16:56:37 -372.334434 47.7912 BFGS: 355 16:56:37 -373.212258 48.1782 BFGS: 356 16:56:37 -374.120530 48.4305 BFGS: 357 16:56:38 -375.038583 48.5529 BFGS: 358 16:56:38 -375.953138 48.6371 BFGS: 359 16:56:38 -376.866007 48.6952 BFGS: 360 16:56:38 -377.788860 48.6091 BFGS: 361 16:56:38 -378.708077 48.5897 BFGS: 362 16:56:38 -379.647234 48.4664 BFGS: 363 16:56:39 -380.602480 48.2099 BFGS: 364 16:56:39 -381.565464 47.8131 BFGS: 365 16:56:39 -382.532595 47.3630 BFGS: 366 16:56:39 -383.510804 46.7538 BFGS: 367 16:56:39 -384.491529 46.0315 BFGS: 368 16:56:40 -385.484879 45.2031 BFGS: 369 16:56:40 -386.483981 44.2196 BFGS: 370 16:56:40 -387.499467 43.0374 BFGS: 371 16:56:40 -388.529487 41.7562 BFGS: 372 16:56:40 -389.578325 40.1159 BFGS: 373 16:56:41 -390.646653 38.9080 BFGS: 374 16:56:41 -391.753758 35.8030 BFGS: 375 16:56:41 -392.966398 38.2745 BFGS: 376 16:56:41 -394.334982 35.6863 BFGS: 377 16:56:41 -395.751173 32.9144 BFGS: 378 16:56:42 -397.194402 29.9324 BFGS: 379 16:56:42 -398.651010 26.8184 BFGS: 380 16:56:42 -400.117832 23.6300 BFGS: 381 16:56:42 -401.598192 22.5744 BFGS: 382 16:56:42 -403.101273 24.0368 BFGS: 383 16:56:43 -404.646246 25.2397 BFGS: 384 16:56:43 -406.249543 26.1339 BFGS: 385 16:56:43 -407.929333 26.6730 BFGS: 386 16:56:43 -409.715287 26.7851 BFGS: 387 16:56:43 -411.651083 26.3319 BFGS: 388 16:56:44 -413.843344 25.0356 BFGS: 389 16:56:44 -416.606616 22.0821 BFGS: 390 16:56:44 -418.905837 18.9376 BFGS: 391 16:56:44 -420.874993 16.2539 BFGS: 392 16:56:44 -422.677570 16.8836 BFGS: 393 16:56:45 -424.344859 17.5593 BFGS: 394 16:56:45 -425.889180 18.0678 BFGS: 395 16:56:45 -427.317887 18.4933 BFGS: 396 16:56:45 -428.652872 18.8597 BFGS: 397 16:56:45 -429.904629 19.1919 BFGS: 398 16:56:46 -431.085429 19.5163 BFGS: 399 16:56:46 -432.208297 19.8357 BFGS: 400 16:56:46 -433.280293 20.1986 BFGS: 401 16:56:46 -434.308446 21.6280 BFGS: 402 16:56:46 -435.298170 22.9420 BFGS: 403 16:56:46 -436.250395 24.1418 BFGS: 404 16:56:46 -437.174428 25.2432 BFGS: 405 16:56:46 -438.058366 26.2581 BFGS: 406 16:56:47 -438.918554 27.1627 BFGS: 407 16:56:47 -439.750337 28.0011 BFGS: 408 16:56:47 -440.560908 28.7543 BFGS: 409 16:56:47 -441.389469 29.4391 BFGS: 410 16:56:47 -442.329494 30.0549 BFGS: 411 16:56:48 -443.473591 30.5700 BFGS: 412 16:56:48 -444.855662 30.9752 BFGS: 413 16:56:48 -446.466863 31.3377 BFGS: 414 16:56:48 -448.288024 31.6433 BFGS: 415 16:56:48 -450.296168 31.8904 BFGS: 416 16:56:49 -452.465924 32.1071 BFGS: 417 16:56:49 -454.779851 32.2810 BFGS: 418 16:56:49 -457.216094 32.4168 BFGS: 419 16:56:49 -459.753243 32.5055 BFGS: 420 16:56:49 -462.369540 32.5781 BFGS: 421 16:56:50 -465.050606 32.5964 BFGS: 422 16:56:50 -467.773437 32.6248 BFGS: 423 16:56:50 -470.523053 32.5738 BFGS: 424 16:56:50 -473.272219 32.4919 BFGS: 425 16:56:50 -475.999620 32.3864 BFGS: 426 16:56:50 -478.700635 32.2645 BFGS: 427 16:56:51 -481.375825 32.0988 BFGS: 428 16:56:51 -484.021926 31.9022 BFGS: 429 16:56:51 -486.638938 31.6727 BFGS: 430 16:56:51 -489.227111 31.4176 BFGS: 431 16:56:51 -491.784829 31.1139 BFGS: 432 16:56:51 -494.311623 30.7687 BFGS: 433 16:56:51 -496.807836 30.3789 BFGS: 434 16:56:52 -499.271832 29.9388 BFGS: 435 16:56:52 -501.703111 29.4441 BFGS: 436 16:56:52 -504.100257 28.8889 BFGS: 437 16:56:52 -506.461398 28.2769 BFGS: 438 16:56:52 -508.785391 27.5874 BFGS: 439 16:56:52 -511.068137 26.8244 BFGS: 440 16:56:52 -513.307258 25.9402 BFGS: 441 16:56:52 -515.495844 24.9732 BFGS: 442 16:56:52 -517.630628 23.8507 BFGS: 443 16:56:53 -519.697881 22.6031 BFGS: 444 16:56:53 -521.689906 21.1519 BFGS: 445 16:56:53 -523.593909 19.4992 BFGS: 446 16:56:53 -525.394103 17.5512 BFGS: 447 16:56:53 -527.067681 18.0826 BFGS: 448 16:56:53 -528.481274 19.1343 BFGS: 449 16:56:53 -529.519761 20.0034 BFGS: 450 16:56:53 -530.277772 20.6511 BFGS: 451 16:56:54 -530.833575 21.0264 BFGS: 452 16:56:54 -531.252327 21.0736 BFGS: 453 16:56:54 -531.580345 20.7073 BFGS: 454 16:56:54 -531.848987 19.7958 BFGS: 455 16:56:54 -532.074125 18.1059 BFGS: 456 16:56:54 -532.224688 17.1211 BFGS: 457 16:56:54 -532.403913 16.1234 BFGS: 458 16:56:55 -532.509157 15.7585 BFGS: 459 16:56:55 -532.801569 14.9400 BFGS: 460 16:56:55 -533.393548 13.9197 BFGS: 461 16:56:55 -534.194734 15.0936 BFGS: 462 16:56:55 -535.187206 16.1791 BFGS: 463 16:56:55 -536.326266 17.2017 BFGS: 464 16:56:55 -537.568096 18.1694 BFGS: 465 16:56:55 -538.874905 19.0976 BFGS: 466 16:56:56 -540.232727 19.9875 BFGS: 467 16:56:56 -541.621754 20.8411 BFGS: 468 16:56:56 -543.027613 21.6643 BFGS: 469 16:56:56 -544.441940 22.4417 BFGS: 470 16:56:56 -545.857489 23.1536 BFGS: 471 16:56:56 -547.264889 23.8185 BFGS: 472 16:56:56 -548.663438 24.4251 BFGS: 473 16:56:56 -550.052833 24.9513 BFGS: 474 16:56:57 -551.430474 25.3848 BFGS: 475 16:56:57 -552.794137 25.7289 BFGS: 476 16:56:57 -554.140811 25.9202 BFGS: 477 16:56:57 -555.475326 25.9463 BFGS: 478 16:56:57 -556.732883 25.8026 BFGS: 479 16:56:57 -557.914015 25.4658 BFGS: 480 16:56:57 -559.032154 24.9160 BFGS: 481 16:56:57 -560.097663 24.1609 BFGS: 482 16:56:58 -561.118075 23.1835 BFGS: 483 16:56:58 -562.103892 21.9804 BFGS: 484 16:56:58 -563.062965 20.5325 BFGS: 485 16:56:58 -563.997957 18.8501 BFGS: 486 16:56:58 -564.909424 16.9227 BFGS: 487 16:56:58 -565.799365 15.1142 BFGS: 488 16:56:58 -566.664300 14.5158 BFGS: 489 16:56:58 -567.496546 14.1557 BFGS: 490 16:56:59 -568.287165 13.0927 BFGS: 491 16:56:59 -568.994312 10.9254 BFGS: 492 16:56:59 -569.338342 9.6487 BFGS: 493 16:56:59 -569.559482 8.6057 BFGS: 494 16:56:59 -569.676534 7.9728 BFGS: 495 16:56:59 -569.703668 7.9530 BFGS: 496 16:56:59 -569.711668 8.0045 BFGS: 497 16:57:00 -569.715914 8.0498 BFGS: 498 16:57:00 -569.717444 8.0468 BFGS: 499 16:57:00 -569.721935 7.9832 BFGS: 500 16:57:00 -569.725891 7.9099 BFGS: 501 16:57:00 -569.733337 7.7826 BFGS: 502 16:57:00 -569.752918 7.5088 BFGS: 503 16:57:00 -569.798483 6.9760 BFGS: 504 16:57:00 -569.896329 6.0786 BFGS: 505 16:57:01 -570.118276 6.1792 BFGS: 506 16:57:01 -570.463371 6.2199 BFGS: 507 16:57:01 -570.842306 4.1501 BFGS: 508 16:57:01 -571.000982 1.9294 BFGS: 509 16:57:01 -571.032826 0.9784 BFGS: 510 16:57:01 -571.035589 0.9632 BFGS: 511 16:57:01 -571.036354 0.9767 BFGS: 512 16:57:02 -571.036453 0.9806 BFGS: 513 16:57:02 -571.036497 0.9863 BFGS: 514 16:57:02 -571.036516 0.9905 BFGS: 515 16:57:02 -571.036524 0.9933 BFGS: 516 16:57:02 -571.036527 0.9953 BFGS: 517 16:57:02 -571.036528 0.9963 BFGS: 518 16:57:02 -571.036529 0.9974 BFGS: 519 16:57:03 -571.036529 0.9976 BFGS: 520 16:57:03 -571.036531 0.9985 BFGS: 521 16:57:03 -571.036533 0.9994 BFGS: 522 16:57:03 -571.036542 1.0012 BFGS: 523 16:57:03 -571.036563 1.0038 BFGS: 524 16:57:03 -571.036620 1.0083 BFGS: 525 16:57:03 -571.036766 1.0157 BFGS: 526 16:57:04 -571.037151 1.0286 BFGS: 527 16:57:04 -571.038156 1.0515 BFGS: 528 16:57:04 -571.040784 1.0936 BFGS: 529 16:57:04 -571.047639 1.1727 BFGS: 530 16:57:04 -571.065533 1.4576 BFGS: 531 16:57:04 -571.112256 1.9298 BFGS: 532 16:57:04 -571.224269 2.5621 BFGS: 533 16:57:04 -571.442497 3.7339 BFGS: 534 16:57:05 -571.653886 4.0744 BFGS: 535 16:57:05 -571.878867 3.8918 BFGS: 536 16:57:05 -572.123854 3.4087 BFGS: 537 16:57:05 -572.362149 2.7470 BFGS: 538 16:57:05 -572.559913 2.1573 BFGS: 539 16:57:05 -572.709510 1.8092 BFGS: 540 16:57:05 -572.822081 1.5511 BFGS: 541 16:57:06 -572.911156 1.3706 BFGS: 542 16:57:06 -572.985489 1.3338 BFGS: 543 16:57:06 -573.056223 1.3671 BFGS: 544 16:57:06 -573.127760 1.4676 BFGS: 545 16:57:06 -573.209752 1.4262 BFGS: 546 16:57:06 -573.291937 1.3852 BFGS: 547 16:57:06 -573.377989 1.3912 BFGS: 548 16:57:07 -573.482394 1.3068 BFGS: 549 16:57:07 -573.610147 1.2306 BFGS: 550 16:57:07 -573.762295 1.1414 BFGS: 551 16:57:07 -573.940678 1.2503 BFGS: 552 16:57:07 -574.148636 1.5023 BFGS: 553 16:57:07 -574.387796 1.7248 BFGS: 554 16:57:07 -574.663952 1.9382 BFGS: 555 16:57:08 -574.984203 2.1403 BFGS: 556 16:57:08 -575.359506 2.3510 BFGS: 557 16:57:08 -575.801892 2.5318 BFGS: 558 16:57:08 -576.332433 2.7351 BFGS: 559 16:57:08 -576.976497 2.9631 BFGS: 560 16:57:08 -577.768574 3.1947 BFGS: 561 16:57:08 -578.764925 3.6793 BFGS: 562 16:57:08 -580.033814 4.5300 BFGS: 563 16:57:09 -581.654203 5.5171 BFGS: 564 16:57:09 -583.698026 6.5503 BFGS: 565 16:57:09 -586.158277 7.4234 BFGS: 566 16:57:09 -588.822428 7.7381 BFGS: 567 16:57:09 -591.194943 7.1508 BFGS: 568 16:57:09 -592.968068 6.2183 BFGS: 569 16:57:09 -594.151923 5.7661 BFGS: 570 16:57:10 -594.928307 5.5648 BFGS: 571 16:57:10 -595.459402 4.9230 BFGS: 572 16:57:10 -595.824917 3.8040 BFGS: 573 16:57:10 -596.051454 2.1961 BFGS: 574 16:57:10 -596.134651 0.4654 BFGS: 575 16:57:10 -596.140555 1.4941 BFGS: 576 16:57:10 -596.147533 0.4664 BFGS: 577 16:57:11 -596.149885 0.4148 BFGS: 578 16:57:11 -596.150939 0.4204 BFGS: 579 16:57:11 -596.154255 0.3214 BFGS: 580 16:57:11 -596.156161 0.1616 BFGS: 581 16:57:11 -596.156897 0.0549 BFGS: 582 16:57:11 -596.156986 0.0187 BFGS: 583 16:57:11 -596.156989 0.0087 BFGS: 584 16:57:12 -596.156990 0.0021 BFGS: 585 16:57:12 -596.156990 0.0002 BFGS: 586 16:57:12 -596.156990 0.0000 BFGS: 587 16:57:12 -596.156990 0.0000 BFGS: 588 16:57:12 -596.156990 0.0000 BFGS: 589 16:57:12 -596.156990 0.0000 BFGS: 590 16:57:12 -596.156990 0.0000 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