element(s): ['B', 'H', 'N'] AFLOW prototype label: AB2C_tP48_96_ab_2a2b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6856', '3.0260834', '0.17779988', '0.66066265', '0.028537031', '0.5343919', '0.34873999', '0.54996561', '0.056166672', '0.34038246', '0.70782663', '0.10245675', '0.038919259', '0.37622247', '0.093295537', '0.17377591', '0.36841638', '0.054647208'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[0.17779988 0.17779988 0. ] [0.34873999 0.54996561 0.05616667] [0.66066265 0.66066265 0. ] [0.02853703 0.02853703 0. ] [0.34038246 0.70782663 0.10245675] [0.03891926 0.37622247 0.09329554] [0.5343919 0.5343919 0. ] [0.17377591 0.36841638 0.05464721]] spacegroup = 96 cell = [[5.6856, 0, 0], [0, 5.6856, 0], [0, 0, 17.2051]] ========================================= Step Time Energy fmax BFGS: 0 14:11:46 -224.429971 54.3636 BFGS: 1 14:11:46 -253.784172 28.1889 BFGS: 2 14:11:46 -262.577439 19.8458 BFGS: 3 14:11:46 -269.754647 14.7077 BFGS: 4 14:11:46 -273.068542 8.4054 BFGS: 5 14:11:47 -270.386429 30.2315 BFGS: 6 14:11:47 -264.501443 47.2367 BFGS: 7 14:11:47 -270.070346 16.4564 BFGS: 8 14:11:47 -270.688474 18.5488 BFGS: 9 14:11:47 -271.100630 16.5637 BFGS: 10 14:11:47 -274.324681 8.8577 BFGS: 11 14:11:47 -275.355929 2.3431 BFGS: 12 14:11:48 -276.023453 2.1432 BFGS: 13 14:11:48 -277.399836 6.0980 BFGS: 14 14:11:48 -278.588552 14.1565 BFGS: 15 14:11:48 -280.906130 24.5233 BFGS: 16 14:11:49 -282.994698 41.4710 BFGS: 17 14:11:49 -288.977832 8.5890 BFGS: 18 14:11:50 -294.482412 9.6262 BFGS: 19 14:11:50 -299.675876 10.9997 BFGS: 20 14:11:50 -305.227847 12.9299 BFGS: 21 14:11:51 -311.677569 17.8039 BFGS: 22 14:11:51 -319.654392 22.3633 BFGS: 23 14:11:51 -329.703139 25.8008 BFGS: 24 14:11:51 -340.086669 25.2037 BFGS: 25 14:11:52 -347.441645 20.4425 BFGS: 26 14:11:52 -350.097875 18.8514 BFGS: 27 14:11:52 -353.977856 12.1063 BFGS: 28 14:11:52 -357.081333 15.4320 BFGS: 29 14:11:53 -358.652645 8.8636 BFGS: 30 14:11:53 -360.459874 8.7161 BFGS: 31 14:11:53 -361.819102 8.5658 BFGS: 32 14:11:53 -362.816314 9.3014 BFGS: 33 14:11:54 -363.533202 8.8039 BFGS: 34 14:11:54 -364.165416 8.3695 BFGS: 35 14:11:54 -364.778679 9.0916 BFGS: 36 14:11:55 -365.389145 10.1142 BFGS: 37 14:11:55 -365.998648 10.8504 BFGS: 38 14:11:55 -366.607782 11.4205 BFGS: 39 14:11:55 -367.217132 11.8871 BFGS: 40 14:11:55 -367.826777 12.3154 BFGS: 41 14:11:56 -368.438256 12.7145 BFGS: 42 14:11:56 -369.051526 13.1008 BFGS: 43 14:11:56 -369.666502 13.4822 BFGS: 44 14:11:57 -370.282851 13.8624 BFGS: 45 14:11:57 -370.900119 14.2425 BFGS: 46 14:11:57 -371.517620 14.6236 BFGS: 47 14:11:57 -372.134883 15.0013 BFGS: 48 14:11:58 -372.751561 15.3740 BFGS: 49 14:11:58 -373.366358 15.7440 BFGS: 50 14:11:59 -373.979435 16.1021 BFGS: 51 14:11:59 -374.590052 16.4503 BFGS: 52 14:11:59 -375.197937 16.7865 BFGS: 53 14:12:00 -375.802789 17.1103 BFGS: 54 14:12:00 -376.404404 17.4211 BFGS: 55 14:12:00 -377.002322 17.7210 BFGS: 56 14:12:01 -377.596972 18.0057 BFGS: 57 14:12:01 -378.188155 18.2773 BFGS: 58 14:12:01 -378.775837 18.5383 BFGS: 59 14:12:01 -379.360267 18.7897 BFGS: 60 14:12:02 -379.941391 19.0265 BFGS: 61 14:12:02 -380.519322 19.2510 BFGS: 62 14:12:02 -381.094123 19.4648 BFGS: 63 14:12:02 -381.665262 19.6669 BFGS: 64 14:12:03 -382.233417 19.8613 BFGS: 65 14:12:03 -382.799641 20.0523 BFGS: 66 14:12:03 -383.363866 20.2428 BFGS: 67 14:12:04 -383.926086 20.4276 BFGS: 68 14:12:04 -384.486034 20.5986 BFGS: 69 14:12:04 -385.043793 20.7616 BFGS: 70 14:12:05 -385.599338 20.9179 BFGS: 71 14:12:05 -386.152809 21.0682 BFGS: 72 14:12:05 -386.704543 21.2128 BFGS: 73 14:12:05 -387.254338 21.3533 BFGS: 74 14:12:06 -387.802530 21.4902 BFGS: 75 14:12:06 -388.349221 21.6222 BFGS: 76 14:12:06 -388.894462 21.7504 BFGS: 77 14:12:07 -389.438408 21.8746 BFGS: 78 14:12:07 -389.981130 21.9954 BFGS: 79 14:12:07 -390.522749 22.1128 BFGS: 80 14:12:08 -391.063342 22.2270 BFGS: 81 14:12:08 -391.603004 22.3381 BFGS: 82 14:12:09 -392.141805 22.4464 BFGS: 83 14:12:09 -392.679829 22.5517 BFGS: 84 14:12:09 -393.217071 22.6572 BFGS: 85 14:12:10 -393.753667 22.7590 BFGS: 86 14:12:10 -394.289794 22.8564 BFGS: 87 14:12:11 -394.825316 22.9514 BFGS: 88 14:12:11 -395.360366 23.0428 BFGS: 89 14:12:11 -395.895135 23.1315 BFGS: 90 14:12:12 -396.428523 23.2290 BFGS: 91 14:12:12 -396.962274 23.3057 BFGS: 92 14:12:12 -397.495210 23.3834 BFGS: 93 14:12:13 -398.028034 23.4575 BFGS: 94 14:12:13 -398.559213 23.5349 BFGS: 95 14:12:14 -399.091264 23.5977 BFGS: 96 14:12:14 -399.621812 23.6670 BFGS: 97 14:12:15 -400.152910 23.7303 BFGS: 98 14:12:15 -400.683409 23.7875 BFGS: 99 14:12:15 -401.214046 23.8334 BFGS: 100 14:12:15 -401.743839 23.8782 BFGS: 101 14:12:16 -402.273465 23.9136 BFGS: 102 14:12:16 -402.802507 23.9454 BFGS: 103 14:12:16 -403.330629 23.9698 BFGS: 104 14:12:16 -403.858015 23.9890 BFGS: 105 14:12:16 -404.384915 23.9988 BFGS: 106 14:12:17 -404.911025 24.0019 BFGS: 107 14:12:17 -405.436555 23.9959 BFGS: 108 14:12:17 -405.960790 23.9861 BFGS: 109 14:12:18 -406.484656 23.9631 BFGS: 110 14:12:18 -407.007267 23.9360 BFGS: 111 14:12:18 -407.528369 23.9028 BFGS: 112 14:12:19 -408.048314 23.8571 BFGS: 113 14:12:19 -408.567288 23.7990 BFGS: 114 14:12:19 -409.084372 23.7388 BFGS: 115 14:12:19 -409.599673 23.6678 BFGS: 116 14:12:19 -410.113033 23.5883 BFGS: 117 14:12:20 -410.624905 23.4970 BFGS: 118 14:12:20 -411.135172 23.3948 BFGS: 119 14:12:20 -411.643740 23.2838 BFGS: 120 14:12:21 -412.149712 23.1670 BFGS: 121 14:12:21 -412.654026 23.0376 BFGS: 122 14:12:21 -413.155874 22.9017 BFGS: 123 14:12:21 -413.655663 22.7547 BFGS: 124 14:12:21 -414.152895 22.6013 BFGS: 125 14:12:22 -414.647645 22.4486 BFGS: 126 14:12:22 -415.140469 22.2770 BFGS: 127 14:12:22 -415.629740 22.1027 BFGS: 128 14:12:22 -416.116400 21.9183 BFGS: 129 14:12:23 -416.600246 21.7298 BFGS: 130 14:12:23 -417.081242 21.5317 BFGS: 131 14:12:23 -417.559138 21.3269 BFGS: 132 14:12:23 -418.033866 21.1155 BFGS: 133 14:12:24 -418.505126 20.9001 BFGS: 134 14:12:24 -418.973208 20.6770 BFGS: 135 14:12:24 -419.437566 20.4499 BFGS: 136 14:12:24 -419.898474 20.2185 BFGS: 137 14:12:25 -420.356036 19.9792 BFGS: 138 14:12:25 -420.809356 19.7405 BFGS: 139 14:12:25 -421.259430 19.4924 BFGS: 140 14:12:26 -421.705989 19.2399 BFGS: 141 14:12:26 -422.148865 18.9835 BFGS: 142 14:12:26 -422.588218 18.7233 BFGS: 143 14:12:27 -423.023872 18.4598 BFGS: 144 14:12:27 -423.456700 18.1935 BFGS: 145 14:12:27 -423.886044 17.9371 BFGS: 146 14:12:27 -424.313128 17.6660 BFGS: 147 14:12:27 -424.736615 17.3931 BFGS: 148 14:12:27 -425.156802 17.1201 BFGS: 149 14:12:28 -425.574065 16.8429 BFGS: 150 14:12:28 -425.987501 16.5770 BFGS: 151 14:12:28 -426.397877 16.2996 BFGS: 152 14:12:28 -426.805356 16.0251 BFGS: 153 14:12:28 -427.209630 15.7438 BFGS: 154 14:12:28 -427.611154 15.4681 BFGS: 155 14:12:29 -428.009671 15.1855 BFGS: 156 14:12:29 -428.405569 14.9106 BFGS: 157 14:12:29 -428.798916 14.6287 BFGS: 158 14:12:29 -429.189997 14.3599 BFGS: 159 14:12:29 -429.578371 14.0826 BFGS: 160 14:12:29 -429.964722 13.8107 BFGS: 161 14:12:29 -430.349063 13.5368 BFGS: 162 14:12:30 -430.731598 13.2679 BFGS: 163 14:12:30 -431.111922 13.0050 BFGS: 164 14:12:30 -431.491414 12.7397 BFGS: 165 14:12:30 -431.869495 12.4753 BFGS: 166 14:12:30 -432.246153 12.2162 BFGS: 167 14:12:30 -432.621792 11.9569 BFGS: 168 14:12:31 -432.996373 11.7030 BFGS: 169 14:12:31 -433.370262 11.4496 BFGS: 170 14:12:31 -433.743403 11.2015 BFGS: 171 14:12:31 -434.116278 10.9545 BFGS: 172 14:12:32 -434.488738 10.7153 BFGS: 173 14:12:32 -434.861521 10.4737 BFGS: 174 14:12:32 -435.234141 10.2380 BFGS: 175 14:12:32 -435.607694 9.9970 BFGS: 176 14:12:33 -435.982219 9.7772 BFGS: 177 14:12:33 -436.360604 9.5257 BFGS: 178 14:12:33 -436.737293 9.3069 BFGS: 179 14:12:34 -437.119114 9.0493 BFGS: 180 14:12:34 -437.491567 8.9143 BFGS: 181 14:12:34 -437.868924 8.7349 BFGS: 182 14:12:34 -438.254268 8.5167 BFGS: 183 14:12:35 -438.642616 8.2966 BFGS: 184 14:12:35 -439.034403 8.0811 BFGS: 185 14:12:35 -439.431271 7.8588 BFGS: 186 14:12:36 -439.832928 7.6341 BFGS: 187 14:12:36 -440.237695 7.4180 BFGS: 188 14:12:36 -440.646394 7.2060 BFGS: 189 14:12:37 -441.060995 6.9955 BFGS: 190 14:12:37 -441.480210 6.7876 BFGS: 191 14:12:37 -441.904070 6.5854 BFGS: 192 14:12:37 -442.333368 6.3861 BFGS: 193 14:12:37 -442.769571 6.1872 BFGS: 194 14:12:37 -443.212902 5.9911 BFGS: 195 14:12:38 -443.662490 5.8017 BFGS: 196 14:12:38 -444.119741 5.6103 BFGS: 197 14:12:38 -444.583631 5.4253 BFGS: 198 14:12:38 -445.055185 5.2422 BFGS: 199 14:12:39 -445.534603 5.0626 BFGS: 200 14:12:39 -446.022868 4.8852 BFGS: 201 14:12:39 -446.520909 4.7101 BFGS: 202 14:12:39 -447.028588 4.5375 BFGS: 203 14:12:40 -447.546281 4.3671 BFGS: 204 14:12:40 -448.074610 4.1999 BFGS: 205 14:12:40 -448.614433 4.0347 BFGS: 206 14:12:40 -449.166531 3.8719 BFGS: 207 14:12:40 -449.732422 3.7100 BFGS: 208 14:12:40 -450.312363 3.6874 BFGS: 209 14:12:41 -450.907722 3.7024 BFGS: 210 14:12:41 -451.520312 3.7166 BFGS: 211 14:12:41 -452.151028 3.7327 BFGS: 212 14:12:41 -452.803218 3.7537 BFGS: 213 14:12:41 -453.476875 3.7723 BFGS: 214 14:12:41 -454.174709 3.7880 BFGS: 215 14:12:41 -454.898426 3.8093 BFGS: 216 14:12:41 -455.650557 3.8329 BFGS: 217 14:12:41 -456.434399 3.8534 BFGS: 218 14:12:42 -457.254248 3.8761 BFGS: 219 14:12:42 -458.115627 3.9015 BFGS: 220 14:12:42 -459.023274 3.9222 BFGS: 221 14:12:42 -459.984190 3.9411 BFGS: 222 14:12:42 -461.006241 3.9547 BFGS: 223 14:12:42 -462.101061 4.0966 BFGS: 224 14:12:43 -463.284036 4.4694 BFGS: 225 14:12:43 -464.575689 4.9222 BFGS: 226 14:12:43 -466.005004 5.4835 BFGS: 227 14:12:43 -467.616679 6.1964 BFGS: 228 14:12:43 -469.484703 7.1308 BFGS: 229 14:12:43 -471.741271 8.4044 BFGS: 230 14:12:43 -474.638327 10.2096 BFGS: 231 14:12:43 -478.689529 12.7180 BFGS: 232 14:12:44 -484.630385 14.9807 BFGS: 233 14:12:44 -490.385915 7.6220 BFGS: 234 14:12:44 -492.706019 9.4296 BFGS: 235 14:12:44 -494.985546 8.5175 BFGS: 236 14:12:44 -496.909297 8.0319 BFGS: 237 14:12:44 -498.671569 7.2397 BFGS: 238 14:12:45 -500.272041 6.6650 BFGS: 239 14:12:45 -501.752519 6.3823 BFGS: 240 14:12:45 -503.118481 6.2450 BFGS: 241 14:12:45 -504.386770 6.1084 BFGS: 242 14:12:46 -505.568329 5.9712 BFGS: 243 14:12:46 -506.676988 5.8315 BFGS: 244 14:12:46 -507.724170 6.2104 BFGS: 245 14:12:46 -508.722317 6.6995 BFGS: 246 14:12:47 -509.682971 7.1385 BFGS: 247 14:12:47 -510.617871 7.5369 BFGS: 248 14:12:47 -511.531774 7.8973 BFGS: 249 14:12:48 -512.431568 8.2253 BFGS: 250 14:12:48 -513.321708 8.5236 BFGS: 251 14:12:48 -514.206428 8.7925 BFGS: 252 14:12:48 -515.087897 9.0449 BFGS: 253 14:12:49 -515.968026 9.2744 BFGS: 254 14:12:49 -516.847583 9.4876 BFGS: 255 14:12:49 -517.728311 9.6830 BFGS: 256 14:12:49 -518.607710 9.8593 BFGS: 257 14:12:50 -519.488724 10.0168 BFGS: 258 14:12:50 -520.367792 10.1673 BFGS: 259 14:12:50 -521.247191 10.3057 BFGS: 260 14:12:50 -522.122847 10.4392 BFGS: 261 14:12:50 -522.996305 10.5604 BFGS: 262 14:12:51 -523.865794 10.6776 BFGS: 263 14:12:51 -524.731272 10.7801 BFGS: 264 14:12:51 -525.592674 10.8745 BFGS: 265 14:12:51 -526.448788 10.9580 BFGS: 266 14:12:52 -527.300075 11.0390 BFGS: 267 14:12:52 -528.146600 11.1031 BFGS: 268 14:12:52 -528.989179 11.1661 BFGS: 269 14:12:52 -529.827082 11.2180 BFGS: 270 14:12:53 -530.661899 11.2714 BFGS: 271 14:12:53 -531.494623 11.3131 BFGS: 272 14:12:53 -532.326347 11.3610 BFGS: 273 14:12:54 -533.156730 11.4883 BFGS: 274 14:12:54 -533.986643 11.7966 BFGS: 275 14:12:54 -534.816719 12.1121 BFGS: 276 14:12:54 -535.647474 12.4295 BFGS: 277 14:12:54 -536.479201 12.7528 BFGS: 278 14:12:55 -537.312507 13.0798 BFGS: 279 14:12:55 -538.147182 13.4253 BFGS: 280 14:12:55 -538.984961 13.7698 BFGS: 281 14:12:55 -539.824217 14.1344 BFGS: 282 14:12:56 -540.665679 14.4972 BFGS: 283 14:12:56 -541.507329 14.8908 BFGS: 284 14:12:56 -542.349461 15.2737 BFGS: 285 14:12:56 -543.190928 15.6996 BFGS: 286 14:12:57 -544.034077 16.0958 BFGS: 287 14:12:57 -544.877068 16.5362 BFGS: 288 14:12:57 -545.720542 16.9470 BFGS: 289 14:12:57 -546.563842 17.4090 BFGS: 290 14:12:57 -547.407937 17.8328 BFGS: 291 14:12:57 -548.251542 18.3058 BFGS: 292 14:12:57 -549.096637 18.7354 BFGS: 293 14:12:58 -549.940979 19.2049 BFGS: 294 14:12:58 -550.786385 19.6451 BFGS: 295 14:12:58 -551.632461 20.1084 BFGS: 296 14:12:58 -552.477695 20.5651 BFGS: 297 14:12:58 -553.321258 21.0082 BFGS: 298 14:12:58 -554.162413 21.4463 BFGS: 299 14:12:59 -555.000800 21.8674 BFGS: 300 14:12:59 -555.834687 22.2821 BFGS: 301 14:12:59 -556.664646 22.6685 BFGS: 302 14:12:59 -557.489687 23.0394 BFGS: 303 14:12:59 -558.309953 23.3828 BFGS: 304 14:12:59 -559.125686 23.6958 BFGS: 305 14:12:59 -559.936348 23.9743 BFGS: 306 14:13:00 -560.741999 24.2192 BFGS: 307 14:13:00 -561.544070 24.4222 BFGS: 308 14:13:00 -562.341836 24.5841 BFGS: 309 14:13:00 -563.137032 24.6939 BFGS: 310 14:13:00 -563.929259 24.7557 BFGS: 311 14:13:00 -564.720125 24.7730 BFGS: 312 14:13:00 -565.510139 24.7434 BFGS: 313 14:13:00 -566.299519 24.6632 BFGS: 314 14:13:00 -567.088853 24.5377 BFGS: 315 14:13:00 -567.879137 24.3673 BFGS: 316 14:13:00 -568.670369 24.1474 BFGS: 317 14:13:01 -569.462968 23.8884 BFGS: 318 14:13:01 -570.257511 23.8554 BFGS: 319 14:13:01 -571.055390 24.1681 BFGS: 320 14:13:01 -571.857783 24.5076 BFGS: 321 14:13:01 -572.666059 24.8769 BFGS: 322 14:13:01 -573.480373 25.2742 BFGS: 323 14:13:01 -574.302717 25.7061 BFGS: 324 14:13:01 -575.134786 26.1731 BFGS: 325 14:13:01 -575.978530 26.6768 BFGS: 326 14:13:01 -576.833493 27.2122 BFGS: 327 14:13:02 -577.700367 27.7805 BFGS: 328 14:13:02 -578.580835 28.3774 BFGS: 329 14:13:02 -579.475277 29.0030 BFGS: 330 14:13:02 -580.384151 29.6514 BFGS: 331 14:13:02 -581.307149 30.3248 BFGS: 332 14:13:02 -582.243644 31.0158 BFGS: 333 14:13:02 -583.193412 31.7300 BFGS: 334 14:13:02 -584.154763 32.4500 BFGS: 335 14:13:02 -585.125867 33.1909 BFGS: 336 14:13:03 -586.107326 33.9457 BFGS: 337 14:13:03 -587.098016 34.7175 BFGS: 338 14:13:03 -588.096512 35.5048 BFGS: 339 14:13:03 -589.098812 36.3115 BFGS: 340 14:13:03 -590.111299 37.1513 BFGS: 341 14:13:03 -591.137821 38.0039 BFGS: 342 14:13:03 -592.183997 38.8832 BFGS: 343 14:13:03 -593.257568 39.7865 BFGS: 344 14:13:03 -594.368893 40.7136 BFGS: 345 14:13:04 -595.530978 41.6663 BFGS: 346 14:13:04 -596.758858 42.6448 BFGS: 347 14:13:04 -598.072819 43.6521 BFGS: 348 14:13:04 -599.497870 44.6951 BFGS: 349 14:13:04 -601.068017 45.7759 BFGS: 350 14:13:04 -602.825543 46.8892 BFGS: 351 14:13:05 -604.807638 47.9686 BFGS: 352 14:13:05 -607.026428 48.8491 BFGS: 353 14:13:05 -609.402218 49.1637 BFGS: 354 14:13:05 -611.665357 48.6605 BFGS: 355 14:13:06 -613.667400 47.7662 BFGS: 356 14:13:06 -615.504553 47.0543 BFGS: 357 14:13:06 -617.275319 46.5732 BFGS: 358 14:13:07 -619.024335 46.2464 BFGS: 359 14:13:07 -620.769536 46.0135 BFGS: 360 14:13:07 -622.518601 45.8449 BFGS: 361 14:13:08 -624.275018 45.7191 BFGS: 362 14:13:08 -626.041451 45.6215 BFGS: 363 14:13:09 -627.818471 45.5418 BFGS: 364 14:13:09 -629.607557 45.4809 BFGS: 365 14:13:09 -631.408863 45.4260 BFGS: 366 14:13:10 -633.222723 45.3666 BFGS: 367 14:13:10 -635.049149 45.3114 BFGS: 368 14:13:10 -636.888577 45.2461 BFGS: 369 14:13:11 -638.741340 45.1792 BFGS: 370 14:13:11 -640.607693 45.0918 BFGS: 371 14:13:11 -642.446101 45.0047 BFGS: 372 14:13:12 -644.235118 44.9066 BFGS: 373 14:13:12 -645.983714 44.8063 BFGS: 374 14:13:13 -647.694640 44.6776 BFGS: 375 14:13:13 -649.371497 44.5634 BFGS: 376 14:13:13 -651.016292 44.4087 BFGS: 377 14:13:13 -652.633008 44.2936 BFGS: 378 14:13:14 -654.219234 44.1018 BFGS: 379 14:13:14 -655.783047 44.0108 BFGS: 380 14:13:14 -657.324385 43.7346 BFGS: 381 14:13:14 -658.850341 43.7348 BFGS: 382 14:13:15 -660.355553 43.3448 BFGS: 383 14:13:15 -661.851389 43.3633 BFGS: 384 14:13:15 -663.330042 43.0708 BFGS: 385 14:13:15 -664.798862 42.9608 BFGS: 386 14:13:15 -666.256232 42.7458 BFGS: 387 14:13:15 -667.705716 42.5845 BFGS: 388 14:13:15 -669.147908 42.3845 BFGS: 389 14:13:15 -670.583515 42.2014 BFGS: 390 14:13:16 -672.014905 41.9969 BFGS: 391 14:13:16 -673.442767 41.8095 BFGS: 392 14:13:16 -674.868950 41.6048 BFGS: 393 14:13:16 -676.294725 41.4040 BFGS: 394 14:13:16 -677.722635 41.1823 BFGS: 395 14:13:16 -679.150809 40.9538 BFGS: 396 14:13:16 -680.580066 40.7171 BFGS: 397 14:13:16 -682.013723 40.4731 BFGS: 398 14:13:17 -683.456561 40.2219 BFGS: 399 14:13:17 -684.907924 39.9557 BFGS: 400 14:13:17 -686.369885 39.6961 BFGS: 401 14:13:18 -687.844670 39.4167 BFGS: 402 14:13:18 -689.338852 39.1480 BFGS: 403 14:13:18 -690.850478 38.8679 BFGS: 404 14:13:18 -692.384814 39.0982 BFGS: 405 14:13:19 -693.947975 39.3464 BFGS: 406 14:13:19 -695.544297 39.5983 BFGS: 407 14:13:19 -697.182522 39.8611 BFGS: 408 14:13:20 -698.873414 40.1308 BFGS: 409 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40.2806 BFGS: 711 14:14:31 -1505.673368 40.4600 BFGS: 712 14:14:32 -1506.149511 40.6397 BFGS: 713 14:14:32 -1506.614040 40.7329 BFGS: 714 14:14:32 -1507.071967 40.8523 BFGS: 715 14:14:32 -1507.523544 40.8014 BFGS: 716 14:14:33 -1507.965591 40.8962 BFGS: 717 14:14:33 -1508.403982 40.5262 BFGS: 718 14:14:33 -1508.830314 40.8360 BFGS: 719 14:14:34 -1509.259615 39.9774 BFGS: 720 14:14:34 -1509.678168 40.0776 BFGS: 721 14:14:34 -1510.113581 39.2693 BFGS: 722 14:14:35 -1510.564707 38.7544 BFGS: 723 14:14:35 -1511.057193 37.6238 BFGS: 724 14:14:35 -1511.601072 36.4203 BFGS: 725 14:14:36 -1512.230908 34.4090 BFGS: 726 14:14:36 -1512.994512 32.0949 BFGS: 727 14:14:36 -1513.940986 27.3317 BFGS: 728 14:14:37 -1515.109611 25.7872 BFGS: 729 14:14:37 -1516.219197 26.8618 BFGS: 730 14:14:37 -1516.943838 26.8839 BFGS: 731 14:14:37 -1517.579907 26.8184 BFGS: 732 14:14:38 -1518.095445 26.7099 BFGS: 733 14:14:38 -1518.512908 26.6658 BFGS: 734 14:14:38 -1518.795500 26.5535 BFGS: 735 14:14:38 -1518.960418 26.4687 BFGS: 736 14:14:39 -1519.038259 26.2436 BFGS: 737 14:14:39 -1519.191764 25.8905 BFGS: 738 14:14:39 -1519.361390 25.3432 BFGS: 739 14:14:39 -1519.558126 24.9650 BFGS: 740 14:14:40 -1519.755598 24.6055 BFGS: 741 14:14:40 -1519.962857 24.2876 BFGS: 742 14:14:40 -1520.186047 23.9602 BFGS: 743 14:14:40 -1520.422950 23.6289 BFGS: 744 14:14:41 -1520.673304 23.2846 BFGS: 745 14:14:41 -1520.934482 22.9447 BFGS: 746 14:14:41 -1521.206694 22.5856 BFGS: 747 14:14:42 -1521.489065 22.2240 BFGS: 748 14:14:42 -1521.780502 21.8526 BFGS: 749 14:14:42 -1522.080567 21.4725 BFGS: 750 14:14:42 -1522.385193 21.0873 BFGS: 751 14:14:43 -1522.695265 20.6997 BFGS: 752 14:14:43 -1523.011048 20.2953 BFGS: 753 14:14:43 -1523.329201 19.8854 BFGS: 754 14:14:43 -1523.650448 19.4581 BFGS: 755 14:14:44 -1523.973011 19.0178 BFGS: 756 14:14:44 -1524.289048 18.5735 BFGS: 757 14:14:44 -1524.603562 18.1033 BFGS: 758 14:14:45 -1524.906269 17.6248 BFGS: 759 14:14:45 -1525.195237 17.1258 BFGS: 760 14:14:45 -1525.467215 16.6038 BFGS: 761 14:14:46 -1525.718601 16.0454 BFGS: 762 14:14:46 -1525.940838 15.4558 BFGS: 763 14:14:46 -1526.120692 14.8242 BFGS: 764 14:14:47 -1526.243014 14.1521 BFGS: 765 14:14:47 -1526.284938 13.8998 BFGS: 766 14:14:47 -1526.313840 13.9151 BFGS: 767 14:14:48 -1526.337167 14.1358 BFGS: 768 14:14:48 -1526.350243 14.4305 BFGS: 769 14:14:48 -1526.358362 14.6404 BFGS: 770 14:14:49 -1526.362979 14.7967 BFGS: 771 14:14:49 -1526.365865 14.7930 BFGS: 772 14:14:49 -1526.368170 14.7278 BFGS: 773 14:14:50 -1526.369447 14.6360 BFGS: 774 14:14:50 -1526.370256 14.5587 BFGS: 775 14:14:51 -1526.370725 14.5152 BFGS: 776 14:14:51 -1526.371049 14.5008 BFGS: 777 14:14:51 -1526.371282 14.5083 BFGS: 778 14:14:52 -1526.371451 14.5287 BFGS: 779 14:14:52 -1526.371566 14.5500 BFGS: 780 14:14:52 -1526.371639 14.5643 BFGS: 781 14:14:53 -1526.371681 14.5698 BFGS: 782 14:14:53 -1526.371704 14.5729 BFGS: 783 14:14:53 -1526.371714 14.5714 BFGS: 784 14:14:54 -1526.371721 14.5679 BFGS: 785 14:14:54 -1526.371722 14.5672 BFGS: 786 14:14:55 -1526.371724 14.5667 BFGS: 787 14:14:55 -1526.371724 14.5671 BFGS: 788 14:14:55 -1526.371724 14.5678 BFGS: 789 14:14:55 -1526.371724 14.5680 BFGS: 790 14:14:56 -1526.371724 14.5684 BFGS: 791 14:14:56 -1526.371724 14.5687 BFGS: 792 14:14:56 -1526.371725 14.5692 BFGS: 793 14:14:57 -1526.371725 14.5700 BFGS: 794 14:14:57 -1526.371726 14.5713 BFGS: 795 14:14:57 -1526.371730 14.5733 BFGS: 796 14:14:57 -1526.371739 14.5766 BFGS: 797 14:14:58 -1526.371762 14.5819 BFGS: 798 14:14:58 -1526.371823 14.5904 BFGS: 799 14:14:58 -1526.371983 14.6042 BFGS: 800 14:14:58 -1526.372401 14.6263 BFGS: 801 14:14:59 -1526.373497 14.6619 BFGS: 802 14:14:59 -1526.376370 14.7187 BFGS: 803 14:14:59 -1526.383898 14.8087 BFGS: 804 14:14:59 -1526.403710 14.9493 BFGS: 805 14:15:00 -1526.455717 15.1897 BFGS: 806 14:15:00 -1526.585126 15.5006 BFGS: 807 14:15:00 -1526.827594 15.7704 BFGS: 808 14:15:01 -1527.186426 15.9173 BFGS: 809 14:15:01 -1527.666272 15.9392 BFGS: 810 14:15:01 -1528.264569 15.8417 BFGS: 811 14:15:01 -1528.946435 15.6449 BFGS: 812 14:15:02 -1529.740748 15.3254 BFGS: 813 14:15:02 -1530.653531 14.8685 BFGS: 814 14:15:02 -1531.678442 14.2617 BFGS: 815 14:15:02 -1532.821672 13.4750 BFGS: 816 14:15:03 -1534.101025 12.4558 BFGS: 817 14:15:03 -1535.522558 11.1391 BFGS: 818 14:15:03 -1537.046287 9.4918 BFGS: 819 14:15:04 -1538.664275 8.7235 BFGS: 820 14:15:04 -1540.386159 8.3368 BFGS: 821 14:15:04 -1541.999586 8.6885 BFGS: 822 14:15:04 -1542.286990 9.2795 BFGS: 823 14:15:05 -1542.464229 9.4642 BFGS: 824 14:15:05 -1542.591963 9.4707 BFGS: 825 14:15:05 -1542.683198 9.3317 BFGS: 826 14:15:05 -1542.730112 9.1510 BFGS: 827 14:15:05 -1542.748634 9.0069 BFGS: 828 14:15:06 -1542.756101 8.8954 BFGS: 829 14:15:06 -1542.758604 8.8548 BFGS: 830 14:15:06 -1542.762399 8.7853 BFGS: 831 14:15:07 -1542.765639 8.7507 BFGS: 832 14:15:07 -1542.780694 8.6625 BFGS: 833 14:15:07 -1542.812085 8.6238 BFGS: 834 14:15:07 -1542.904576 9.0407 BFGS: 835 14:15:08 -1543.121031 9.6597 BFGS: 836 14:15:08 -1543.421545 10.1769 BFGS: 837 14:15:08 -1543.823120 10.6199 BFGS: 838 14:15:08 -1544.320410 11.0039 BFGS: 839 14:15:08 -1544.914111 11.3392 BFGS: 840 14:15:09 -1545.599521 11.6357 BFGS: 841 14:15:09 -1546.380910 11.8865 BFGS: 842 14:15:09 -1547.276149 12.1017 BFGS: 843 14:15:10 -1548.258515 12.2746 BFGS: 844 14:15:10 -1549.363281 12.4063 BFGS: 845 14:15:10 -1550.540607 12.5122 BFGS: 846 14:15:10 -1551.895356 12.5447 BFGS: 847 14:15:11 -1553.303146 12.5754 BFGS: 848 14:15:11 -1554.805971 12.5532 BFGS: 849 14:15:11 -1556.374052 12.5322 BFGS: 850 14:15:11 -1558.048947 12.4769 BFGS: 851 14:15:12 -1559.702194 12.4922 BFGS: 852 14:15:12 -1561.486115 12.5446 BFGS: 853 14:15:12 -1563.210153 12.8219 BFGS: 854 14:15:12 -1565.103979 13.2254 BFGS: 855 14:15:13 -1566.962930 13.6671 BFGS: 856 14:15:13 -1569.085650 14.3320 BFGS: 857 14:15:13 -1571.077554 14.9412 BFGS: 858 14:15:13 -1573.473374 15.8886 BFGS: 859 14:15:14 -1575.609838 16.6496 BFGS: 860 14:15:14 -1578.210654 17.7827 BFGS: 861 14:15:14 -1580.387024 18.5704 BFGS: 862 14:15:14 -1583.046072 19.6796 BFGS: 863 14:15:15 -1585.121696 20.2668 BFGS: 864 14:15:15 -1587.592642 20.8998 BFGS: 865 14:15:15 -1589.387872 20.8407 BFGS: 866 14:15:16 -1591.640396 20.3991 BFGS: 867 14:15:16 -1593.205269 19.2521 BFGS: 868 14:15:16 -1595.247400 16.8405 BFGS: 869 14:15:17 -1596.306377 14.4136 BFGS: 870 14:15:17 -1597.509488 12.1009 BFGS: 871 14:15:17 -1598.262664 11.7197 BFGS: 872 14:15:17 -1599.481578 11.1074 BFGS: 873 14:15:17 -1601.348371 9.6780 BFGS: 874 14:15:18 -1603.077894 7.7834 BFGS: 875 14:15:18 -1604.164689 6.5307 BFGS: 876 14:15:18 -1605.145831 5.3846 BFGS: 877 14:15:19 -1605.648915 5.2484 BFGS: 878 14:15:19 -1605.823192 5.2125 BFGS: 879 14:15:19 -1605.875273 5.4984 BFGS: 880 14:15:19 -1605.960923 5.5593 BFGS: 881 14:15:19 -1606.123457 5.8485 BFGS: 882 14:15:20 -1606.448634 5.6763 BFGS: 883 14:15:20 -1606.845926 5.1304 BFGS: 884 14:15:20 -1607.334177 3.3265 BFGS: 885 14:15:21 -1607.618806 2.4620 BFGS: 886 14:15:21 -1607.675431 2.3673 BFGS: 887 14:15:21 -1607.700377 1.5148 BFGS: 888 14:15:21 -1607.705335 1.5882 BFGS: 889 14:15:22 -1607.706629 1.7183 BFGS: 890 14:15:22 -1607.707234 1.8025 BFGS: 891 14:15:22 -1607.707622 1.8590 BFGS: 892 14:15:23 -1607.707863 1.8942 BFGS: 893 14:15:23 -1607.708062 1.9137 BFGS: 894 14:15:23 -1607.708164 1.9174 BFGS: 895 14:15:23 -1607.708220 1.9143 BFGS: 896 14:15:24 -1607.708245 1.9116 BFGS: 897 14:15:24 -1607.708255 1.9096 BFGS: 898 14:15:24 -1607.708258 1.9094 BFGS: 899 14:15:24 -1607.708265 1.9093 BFGS: 900 14:15:25 -1607.708273 1.9095 BFGS: 901 14:15:25 -1607.708306 1.9105 BFGS: 902 14:15:25 -1607.708379 1.9119 BFGS: 903 14:15:25 -1607.708583 1.9144 BFGS: 904 14:15:26 -1607.709104 1.9174 BFGS: 905 14:15:26 -1607.710478 1.9199 BFGS: 906 14:15:26 -1607.714036 1.9163 BFGS: 907 14:15:27 -1607.723178 1.8916 BFGS: 908 14:15:27 -1607.745815 1.8080 BFGS: 909 14:15:27 -1607.797095 2.2827 BFGS: 910 14:15:27 -1607.890821 2.5082 BFGS: 911 14:15:28 -1608.001796 1.9670 BFGS: 912 14:15:28 -1608.065214 0.8494 BFGS: 913 14:15:28 -1608.077498 0.2577 BFGS: 914 14:15:29 -1608.078214 0.2141 BFGS: 915 14:15:29 -1608.078239 0.2093 BFGS: 916 14:15:29 -1608.078248 0.2074 BFGS: 917 14:15:29 -1608.078253 0.2054 BFGS: 918 14:15:30 -1608.078255 0.2052 BFGS: 919 14:15:30 -1608.078269 0.2034 BFGS: 920 14:15:30 -1608.078296 0.2041 BFGS: 921 14:15:31 -1608.078377 0.2184 BFGS: 922 14:15:31 -1608.078573 0.2394 BFGS: 923 14:15:31 -1608.079083 0.2709 BFGS: 924 14:15:31 -1608.080297 0.3091 BFGS: 925 14:15:32 -1608.082884 0.3340 BFGS: 926 14:15:32 -1608.087003 0.3001 BFGS: 927 14:15:32 -1608.090475 0.1733 BFGS: 928 14:15:32 -1608.091902 0.0401 BFGS: 929 14:15:33 -1608.092053 0.0053 BFGS: 930 14:15:33 -1608.092058 0.0012 BFGS: 931 14:15:33 -1608.092058 0.0002 BFGS: 932 14:15:34 -1608.092058 0.0000 BFGS: 933 14:15:34 -1608.092058 0.0000 BFGS: 934 14:15:34 -1608.092058 0.0000 BFGS: 935 14:15:34 -1608.092058 0.0000 BFGS: 936 14:15:35 -1608.092058 0.0000 BFGS: 937 14:15:35 -1608.092058 0.0000 BFGS: 938 14:15:35 -1608.092058 0.0000 Minimization converged after 938 steps. Maximum force component: 4.497869895391276e-09 eV/Angstrom Maximum stress component: 3.681960176318717e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.21608256e-01 2.21608256e-01 5.40956550e-30] [7.78391744e-01 7.78391744e-01 5.00000000e-01] [2.78391744e-01 7.21608256e-01 7.50000000e-01] [7.21608256e-01 2.78391744e-01 2.50000000e-01] [4.38841479e-01 8.92207311e-01 1.32686707e-01] [5.61158521e-01 1.07792689e-01 6.32686707e-01] [6.07792689e-01 9.38841479e-01 8.82686707e-01] [3.92207311e-01 6.11585208e-02 3.82686707e-01] [6.11585208e-02 3.92207311e-01 6.17313293e-01] [9.38841479e-01 6.07792689e-01 1.17313293e-01] [8.92207311e-01 4.38841479e-01 8.67313293e-01] [1.07792689e-01 5.61158521e-01 3.67313293e-01] [8.27355485e-01 8.27355485e-01 0.00000000e+00] [1.72644515e-01 1.72644515e-01 5.00000000e-01] [6.72644515e-01 3.27355485e-01 7.50000000e-01] [3.27355485e-01 6.72644515e-01 2.50000000e-01] [9.64854473e-01 9.64854473e-01 5.42392822e-30] [3.51455272e-02 3.51455272e-02 5.00000000e-01] [5.35145527e-01 4.64854473e-01 7.50000000e-01] [4.64854473e-01 5.35145527e-01 2.50000000e-01] [3.19165922e-01 5.50008813e-01 1.03580041e-01] [6.80834078e-01 4.49991187e-01 6.03580041e-01] [9.49991187e-01 8.19165922e-01 8.53580041e-01] [5.00088132e-02 1.80834078e-01 3.53580041e-01] [1.80834078e-01 5.00088132e-02 6.46419959e-01] [8.19165922e-01 9.49991187e-01 1.46419959e-01] [5.50008813e-01 3.19165922e-01 8.96419959e-01] [4.49991187e-01 6.80834078e-01 3.96419959e-01] [4.89694234e-01 5.32210645e-01 1.57451139e-01] [5.10305766e-01 4.67789355e-01 6.57451139e-01] [9.67789355e-01 9.89694234e-01 9.07451139e-01] [3.22106452e-02 1.03057663e-02 4.07451139e-01] [1.03057663e-02 3.22106452e-02 5.92548861e-01] [9.89694234e-01 9.67789355e-01 9.25488609e-02] [5.32210645e-01 4.89694234e-01 8.42548861e-01] [4.67789355e-01 5.10305766e-01 3.42548861e-01] [5.48932418e-01 5.48932418e-01 6.56037485e-31] [4.51067582e-01 4.51067582e-01 5.00000000e-01] [9.51067582e-01 4.89324185e-02 7.50000000e-01] [4.89324185e-02 9.51067582e-01 2.50000000e-01] [7.61392511e-01 1.78605604e-01 4.59169237e-02] [2.38607489e-01 8.21394396e-01 5.45916924e-01] [3.21394396e-01 2.61392511e-01 7.95916924e-01] [6.78605604e-01 7.38607489e-01 2.95916924e-01] [7.38607489e-01 6.78605604e-01 7.04083076e-01] [2.61392511e-01 3.21394396e-01 2.04083076e-01] [1.78605604e-01 7.61392511e-01 9.54083076e-01] [8.21394396e-01 2.38607489e-01 4.54083076e-01]] cellpar = Cell([[3.110134149941759, -1.0028330607664427e-35, -4.0568221794030517e-35], [-2.124406628103051e-35, 3.110134149941711, -2.250037805645552e-17], [4.903504467659048e-35, -1.3089128656959527e-16, 6.878934734357624]]) forces = [[-3.91353596e-10 -3.91353596e-10 2.83126175e-27] [ 3.91353596e-10 3.91353596e-10 -2.87467393e-27] [ 3.91353596e-10 -3.91353596e-10 2.89638003e-27] [-3.91353596e-10 3.91353596e-10 -3.00491048e-27] [ 7.63980703e-10 1.24148480e-09 -1.01869192e-10] [-7.63980703e-10 -1.24148480e-09 -1.01869192e-10] [-1.24148480e-09 7.63980703e-10 -1.01869192e-10] [ 1.24148480e-09 -7.63980703e-10 -1.01869192e-10] [-7.63980703e-10 1.24148480e-09 1.01869192e-10] [ 7.63980703e-10 -1.24148480e-09 1.01869192e-10] [ 1.24148480e-09 7.63980703e-10 1.01869192e-10] [-1.24148480e-09 -7.63980703e-10 1.01869192e-10] [ 2.44754835e-09 2.44754835e-09 -1.76200527e-26] [-2.44754835e-09 -2.44754835e-09 1.77937015e-26] [-2.44754835e-09 2.44754835e-09 -1.76634649e-26] [ 2.44754835e-09 -2.44754835e-09 1.77068771e-26] [-2.63191558e-09 -2.63191558e-09 1.86933911e-26] [ 2.63191558e-09 2.63191558e-09 -1.90406885e-26] [ 2.63191558e-09 -2.63191558e-09 1.90406885e-26] [-2.63191558e-09 2.63191558e-09 -1.90406885e-26] [-3.70212809e-09 1.53496127e-09 1.38588002e-09] [ 3.70212809e-09 -1.53496127e-09 1.38588002e-09] [-1.53496127e-09 -3.70212809e-09 1.38588002e-09] [ 1.53496127e-09 3.70212809e-09 1.38588002e-09] [ 3.70212809e-09 1.53496127e-09 -1.38588002e-09] [-3.70212809e-09 -1.53496127e-09 -1.38588002e-09] [ 1.53496127e-09 -3.70212809e-09 -1.38588002e-09] [-1.53496127e-09 3.70212809e-09 -1.38588002e-09] [ 1.05814836e-09 1.84517715e-10 2.23987367e-09] [-1.05814836e-09 -1.84517715e-10 2.23987367e-09] [-1.84517715e-10 1.05814836e-09 2.23987367e-09] [ 1.84517715e-10 -1.05814836e-09 2.23987367e-09] [-1.05814836e-09 1.84517715e-10 -2.23987367e-09] [ 1.05814836e-09 -1.84517715e-10 -2.23987367e-09] [ 1.84517715e-10 1.05814836e-09 -2.23987367e-09] [-1.84517715e-10 -1.05814836e-09 -2.23987367e-09] [ 4.49786990e-09 4.49786990e-09 -3.22795294e-26] [-4.49786990e-09 -4.49786990e-09 3.21927051e-26] [-4.49786990e-09 4.49786990e-09 -3.28873000e-26] [ 4.49786990e-09 -4.49786990e-09 3.26919452e-26] [ 2.19382888e-09 -1.78893213e-09 -4.20439903e-10] [-2.19382888e-09 1.78893213e-09 -4.20439903e-10] [ 1.78893213e-09 2.19382888e-09 -4.20439903e-10] [-1.78893213e-09 -2.19382888e-09 -4.20439903e-10] [-2.19382888e-09 -1.78893213e-09 4.20439903e-10] [ 2.19382888e-09 1.78893213e-09 4.20439903e-10] [-1.78893213e-09 2.19382888e-09 4.20439903e-10] [ 1.78893213e-09 -2.19382888e-09 4.20439903e-10]] stress = [ 3.68196018e-10 3.68196018e-10 -2.94962897e-10 6.32740123e-26 -1.29103806e-44 -2.46300154e-61] energy per atom = -33.50191787899471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0