element(s): ['B', 'H', 'N', 'O'] AFLOW prototype label: A5B12CD12_oC120_41_a2b_6b_a_6b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4067', '0.95436016', '0.82870594', '0.39876908', '0.97449841', '0.18180216', '0.90024415', '0.30402939', '0.20076487', '0.054051406', '0.48492921', '0.32531763', '0.82371502', '0.22387728', '0.24616773', '0.18400431', '0.62637999', '0.99944979', '0.23975747', '0.25623079', '0.99016096', '0.85585628', '0.65301806', '0.46722276', '0.93246638', '0.40811547', '0.56701956', '0.96318859', '0.53504345', '0.062191834', '0.90968414', '0.3067329', '0.081827238', '0.068867598', '0.49147771', '0.25179518', '0.97180429', '0.39102141', '0.2370822', '0.81856129', '0.21543342', '0.27885465', '0.1157803', '0.56882685', '0.03120198', '0.82306193', '0.73720033'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.39876908] [0.18180216 0.40024415 0.80402939] [0.20076487 0.55405141 0.98492921] [0.32531763 0.32371502 0.72387728] [0.24616773 0.68400431 0.12637999] [0.99944979 0.73975747 0.75623079] [0.99016096 0.35585628 0.15301806] [0.46722276 0.43246638 0.90811547] [0.56701956 0.46318859 0.03504345] [0. 0. 0.97449841] [0.06219183 0.40968414 0.8067329 ] [0.08182724 0.5688676 0.99147771] [0.25179518 0.47180429 0.89102141] [0.2370822 0.31856129 0.71543342] [0.27885465 0.6157803 0.06882685] [0.03120198 0.32306193 0.23720033]] spacegroup = 41 cell = [[11.4067, 0, 0], [0, 10.8861, 0], [0, 0, 9.4528]] ========================================= Step Time Energy fmax BFGS: 0 13:57:25 -414.869240 31.6106 BFGS: 1 13:57:25 -451.812631 24.2685 BFGS: 2 13:57:25 -483.074928 23.1151 BFGS: 3 13:57:25 -505.718091 20.1036 BFGS: 4 13:57:26 -520.547814 14.5006 BFGS: 5 13:57:26 -529.439828 10.8433 BFGS: 6 13:57:26 -538.501313 8.4454 BFGS: 7 13:57:27 -544.803773 9.0676 BFGS: 8 13:57:27 -550.336183 7.4521 BFGS: 9 13:57:27 -553.928410 6.5269 BFGS: 10 13:57:28 -557.050020 4.4458 BFGS: 11 13:57:29 -559.718085 2.7616 BFGS: 12 13:57:30 -561.979617 3.0561 BFGS: 13 13:57:31 -563.975660 5.7650 BFGS: 14 13:57:32 -565.552808 2.6647 BFGS: 15 13:57:33 -566.633985 3.7665 BFGS: 16 13:57:33 -567.576367 1.1123 BFGS: 17 13:57:34 -568.123498 1.1838 BFGS: 18 13:57:35 -568.442290 1.5527 BFGS: 19 13:57:35 -568.834299 2.2264 BFGS: 20 13:57:36 -569.252427 1.9562 BFGS: 21 13:57:37 -569.661913 2.1006 BFGS: 22 13:57:38 -570.025594 1.7494 BFGS: 23 13:57:39 -570.322687 1.4636 BFGS: 24 13:57:40 -570.618199 1.3311 BFGS: 25 13:57:41 -570.881478 1.1144 BFGS: 26 13:57:42 -571.108027 0.9026 BFGS: 27 13:57:43 -571.287134 0.8479 BFGS: 28 13:57:44 -571.436139 1.1964 BFGS: 29 13:57:44 -571.587124 1.0629 BFGS: 30 13:57:45 -571.740610 0.5556 BFGS: 31 13:57:46 -571.849294 0.7834 BFGS: 32 13:57:47 -571.958872 0.9069 BFGS: 33 13:57:48 -572.100017 0.8313 BFGS: 34 13:57:49 -572.254348 0.7571 BFGS: 35 13:57:50 -572.391579 0.6920 BFGS: 36 13:57:50 -572.504101 0.7577 BFGS: 37 13:57:51 -572.578515 0.7089 BFGS: 38 13:57:52 -572.657279 0.8070 BFGS: 39 13:57:53 -572.722089 0.8666 BFGS: 40 13:57:53 -572.786069 0.5820 BFGS: 41 13:57:54 -572.834599 0.5415 BFGS: 42 13:57:54 -572.882395 0.6003 BFGS: 43 13:57:55 -572.926454 0.4105 BFGS: 44 13:57:56 -572.963595 0.7764 BFGS: 45 13:57:57 -573.000117 0.7044 BFGS: 46 13:57:58 -573.034590 0.6339 BFGS: 47 13:57:59 -573.070600 0.5890 BFGS: 48 13:57:59 -573.103530 0.4070 BFGS: 49 13:58:00 -573.140026 0.5851 BFGS: 50 13:58:01 -573.176098 0.4149 BFGS: 51 13:58:02 -573.212674 0.5448 BFGS: 52 13:58:03 -573.252431 0.5187 BFGS: 53 13:58:03 -573.293842 0.4913 BFGS: 54 13:58:04 -573.334721 0.4621 BFGS: 55 13:58:05 -573.379960 0.5575 BFGS: 56 13:58:05 -573.425302 0.5935 BFGS: 57 13:58:06 -573.470570 0.6192 BFGS: 58 13:58:07 -573.519384 0.4909 BFGS: 59 13:58:08 -573.567124 0.6651 BFGS: 60 13:58:09 -573.618216 0.6142 BFGS: 61 13:58:10 -573.664629 0.6555 BFGS: 62 13:58:11 -573.717295 0.5475 BFGS: 63 13:58:11 -573.769429 0.5630 BFGS: 64 13:58:12 -573.823638 0.6220 BFGS: 65 13:58:12 -573.875702 0.6431 BFGS: 66 13:58:13 -573.931859 0.6786 BFGS: 67 13:58:13 -573.985941 0.6764 BFGS: 68 13:58:14 -574.044810 0.6574 BFGS: 69 13:58:15 -574.098912 0.6413 BFGS: 70 13:58:16 -574.155070 0.5994 BFGS: 71 13:58:17 -574.209310 0.5723 BFGS: 72 13:58:18 -574.264693 0.5325 BFGS: 73 13:58:19 -574.315338 0.6095 BFGS: 74 13:58:20 -574.368488 0.8014 BFGS: 75 13:58:20 -574.416102 0.7410 BFGS: 76 13:58:21 -574.464210 0.7940 BFGS: 77 13:58:22 -574.510078 0.8302 BFGS: 78 13:58:23 -574.556082 0.8614 BFGS: 79 13:58:23 -574.600295 0.8828 BFGS: 80 13:58:24 -574.642938 0.8966 BFGS: 81 13:58:24 -574.682976 0.9070 BFGS: 82 13:58:25 -574.728917 0.9007 BFGS: 83 13:58:26 -574.770843 0.9144 BFGS: 84 13:58:26 -574.812706 0.9044 BFGS: 85 13:58:27 -574.852247 0.8959 BFGS: 86 13:58:27 -574.892870 0.8745 BFGS: 87 13:58:28 -574.929690 1.1585 BFGS: 88 13:58:28 -574.967911 1.1697 BFGS: 89 13:58:29 -575.002874 1.1940 BFGS: 90 13:58:30 -575.036962 1.1996 BFGS: 91 13:58:31 -575.069888 1.2050 BFGS: 92 13:58:31 -575.104616 1.2072 BFGS: 93 13:58:32 -575.136333 1.2200 BFGS: 94 13:58:32 -575.169292 1.2215 BFGS: 95 13:58:33 -575.199332 1.2290 BFGS: 96 13:58:33 -575.229910 1.2248 BFGS: 97 13:58:34 -575.258364 1.2259 BFGS: 98 13:58:35 -575.286811 1.2144 BFGS: 99 13:58:35 -575.313506 1.1964 BFGS: 100 13:58:36 -575.339703 0.9423 BFGS: 101 13:58:36 -575.364360 1.1848 BFGS: 102 13:58:37 -575.388254 0.9280 BFGS: 103 13:58:37 -575.411599 1.1534 BFGS: 104 13:58:38 -575.433593 0.8950 BFGS: 105 13:58:38 -575.455421 1.1010 BFGS: 106 13:58:40 -575.476145 0.8389 BFGS: 107 13:58:40 -575.496383 0.8017 BFGS: 108 13:58:41 -575.515764 1.0043 BFGS: 109 13:58:42 -575.534802 0.7101 BFGS: 110 13:58:43 -575.552092 0.6648 BFGS: 111 13:58:44 -575.569204 0.6093 BFGS: 112 13:58:44 -575.584334 0.7754 BFGS: 113 13:58:45 -575.599983 0.5236 BFGS: 114 13:58:45 -575.614159 0.5061 BFGS: 115 13:58:46 -575.630906 0.4738 BFGS: 116 13:58:47 -575.647281 0.4742 BFGS: 117 13:58:47 -575.667610 0.4537 BFGS: 118 13:58:48 -575.688358 0.4632 BFGS: 119 13:58:49 -575.713008 0.4709 BFGS: 120 13:58:50 -575.738446 0.4615 BFGS: 121 13:58:51 -575.766929 0.4458 BFGS: 122 13:58:51 -575.796019 0.4168 BFGS: 123 13:58:52 -575.827178 0.3801 BFGS: 124 13:58:53 -575.858577 0.3328 BFGS: 125 13:58:54 -575.891492 0.2884 BFGS: 126 13:58:55 -575.924852 0.2759 BFGS: 127 13:58:56 -575.960601 0.2827 BFGS: 128 13:58:57 -575.999013 0.3129 BFGS: 129 13:58:58 -576.042585 0.4011 BFGS: 130 13:58:58 -576.088649 0.5579 BFGS: 131 13:58:59 -576.130704 0.6677 BFGS: 132 13:59:00 -576.170603 0.6093 BFGS: 133 13:59:00 -576.209913 0.5230 BFGS: 134 13:59:01 -576.232518 0.5139 BFGS: 135 13:59:02 -576.247967 0.4733 BFGS: 136 13:59:02 -576.262252 0.4254 BFGS: 137 13:59:03 -576.275134 0.3795 BFGS: 138 13:59:03 -576.287676 0.3251 BFGS: 139 13:59:04 -576.300574 0.3987 BFGS: 140 13:59:05 -576.312295 0.3441 BFGS: 141 13:59:06 -576.323096 0.2475 BFGS: 142 13:59:06 -576.333282 0.3690 BFGS: 143 13:59:07 -576.343417 0.2066 BFGS: 144 13:59:08 -576.352624 0.3905 BFGS: 145 13:59:08 -576.362379 0.2297 BFGS: 146 13:59:09 -576.370950 0.4943 BFGS: 147 13:59:09 -576.380462 0.3214 BFGS: 148 13:59:10 -576.388899 0.3875 BFGS: 149 13:59:11 -576.398798 0.7880 BFGS: 150 13:59:11 -576.408204 0.5776 BFGS: 151 13:59:12 -576.422310 0.7264 BFGS: 152 13:59:13 -576.435714 0.7792 BFGS: 153 13:59:14 -576.452134 0.7455 BFGS: 154 13:59:15 -576.464526 0.6904 BFGS: 155 13:59:15 -576.474475 0.6158 BFGS: 156 13:59:16 -576.482618 0.5346 BFGS: 157 13:59:17 -576.490355 0.4514 BFGS: 158 13:59:18 -576.498557 0.3651 BFGS: 159 13:59:18 -576.509625 0.2891 BFGS: 160 13:59:19 -576.525045 0.3263 BFGS: 161 13:59:19 -576.542829 0.2558 BFGS: 162 13:59:20 -576.554218 0.2590 BFGS: 163 13:59:21 -576.563478 0.2628 BFGS: 164 13:59:21 -576.571894 0.2753 BFGS: 165 13:59:22 -576.579755 0.2886 BFGS: 166 13:59:22 -576.587216 0.3022 BFGS: 167 13:59:23 -576.594428 0.3154 BFGS: 168 13:59:24 -576.601394 0.3280 BFGS: 169 13:59:25 -576.608232 0.3389 BFGS: 170 13:59:26 -576.614963 0.3489 BFGS: 171 13:59:26 -576.621621 0.3573 BFGS: 172 13:59:27 -576.628215 0.3647 BFGS: 173 13:59:28 -576.634763 0.3705 BFGS: 174 13:59:28 -576.641268 0.3754 BFGS: 175 13:59:29 -576.647739 0.3785 BFGS: 176 13:59:30 -576.654176 0.3814 BFGS: 177 13:59:31 -576.660576 0.3813 BFGS: 178 13:59:31 -576.666932 0.3833 BFGS: 179 13:59:32 -576.673211 0.3799 BFGS: 180 13:59:33 -576.679444 0.3799 BFGS: 181 13:59:34 -576.685622 0.3760 BFGS: 182 13:59:34 -576.691780 0.3727 BFGS: 183 13:59:35 -576.697912 0.3677 BFGS: 184 13:59:35 -576.704022 0.3623 BFGS: 185 13:59:36 -576.710111 0.3556 BFGS: 186 13:59:36 -576.716174 0.3486 BFGS: 187 13:59:37 -576.722217 0.3404 BFGS: 188 13:59:37 -576.728232 0.3319 BFGS: 189 13:59:38 -576.734226 0.3223 BFGS: 190 13:59:38 -576.740192 0.3125 BFGS: 191 13:59:39 -576.746088 0.3012 BFGS: 192 13:59:39 -576.752018 0.2900 BFGS: 193 13:59:40 -576.757865 0.2783 BFGS: 194 13:59:41 -576.763763 0.2668 BFGS: 195 13:59:42 -576.769457 0.2547 BFGS: 196 13:59:42 -576.775226 0.2433 BFGS: 197 13:59:43 -576.780192 0.2260 BFGS: 198 13:59:44 -576.785865 0.2147 BFGS: 199 13:59:45 -576.791596 0.1920 BFGS: 200 13:59:45 -576.797161 0.1843 BFGS: 201 13:59:46 -576.802894 0.1731 BFGS: 202 13:59:47 -576.808492 0.1645 BFGS: 203 13:59:47 -576.814280 0.1551 BFGS: 204 13:59:48 -576.819943 0.1482 BFGS: 205 13:59:48 -576.825800 0.1419 BFGS: 206 13:59:49 -576.831554 0.1385 BFGS: 207 13:59:50 -576.837500 0.1393 BFGS: 208 13:59:50 -576.843352 0.1493 BFGS: 209 13:59:51 -576.849405 0.1600 BFGS: 210 13:59:52 -576.855400 0.1710 BFGS: 211 13:59:52 -576.861601 0.1822 BFGS: 212 13:59:53 -576.867753 0.1942 BFGS: 213 13:59:53 -576.873924 0.2097 BFGS: 214 13:59:54 -576.880237 0.2227 BFGS: 215 13:59:54 -576.886796 0.2340 BFGS: 216 13:59:55 -576.893277 0.2480 BFGS: 217 13:59:55 -576.899959 0.2597 BFGS: 218 13:59:56 -576.906694 0.2735 BFGS: 219 13:59:56 -576.913563 0.2861 BFGS: 220 13:59:57 -576.920582 0.2996 BFGS: 221 13:59:57 -576.927704 0.3126 BFGS: 222 13:59:58 -576.935012 0.3286 BFGS: 223 13:59:58 -576.942416 0.3466 BFGS: 224 13:59:59 -576.950017 0.3653 BFGS: 225 14:00:00 -576.957711 0.3836 BFGS: 226 14:00:00 -576.965599 0.4024 BFGS: 227 14:00:00 -576.973583 0.4207 BFGS: 228 14:00:01 -576.981744 0.4394 BFGS: 229 14:00:01 -576.990011 0.4574 BFGS: 230 14:00:02 -576.998414 0.4760 BFGS: 231 14:00:03 -577.006956 0.4936 BFGS: 232 14:00:03 -577.015546 0.5120 BFGS: 233 14:00:04 -577.024347 0.5287 BFGS: 234 14:00:04 -577.033052 0.5473 BFGS: 235 14:00:05 -577.042094 0.5628 BFGS: 236 14:00:05 -577.050879 0.5815 BFGS: 237 14:00:06 -577.060047 0.5959 BFGS: 238 14:00:06 -577.068991 0.6138 BFGS: 239 14:00:07 -577.078206 0.6275 BFGS: 240 14:00:07 -577.087328 0.6445 BFGS: 241 14:00:08 -577.096554 0.6567 BFGS: 242 14:00:08 -577.105836 0.6731 BFGS: 243 14:00:08 -577.118563 0.6836 BFGS: 244 14:00:09 -577.124437 0.7132 BFGS: 245 14:00:09 -577.137133 0.7222 BFGS: 246 14:00:10 -577.146409 0.7391 BFGS: 247 14:00:10 -577.155723 0.7545 BFGS: 248 14:00:11 -577.164970 0.7639 BFGS: 249 14:00:11 -577.174317 0.7769 BFGS: 250 14:00:11 -577.183489 0.7824 BFGS: 251 14:00:12 -577.192837 0.7949 BFGS: 252 14:00:12 -577.201916 0.7979 BFGS: 253 14:00:13 -577.211181 0.8088 BFGS: 254 14:00:13 -577.220197 0.8113 BFGS: 255 14:00:13 -577.229310 0.8194 BFGS: 256 14:00:14 -577.238259 0.8217 BFGS: 257 14:00:14 -577.247191 0.8273 BFGS: 258 14:00:15 -577.256052 0.8291 BFGS: 259 14:00:15 -577.264756 0.8329 BFGS: 260 14:00:15 -577.273552 0.8339 BFGS: 261 14:00:16 -577.281907 0.8361 BFGS: 262 14:00:16 -577.290730 0.8367 BFGS: 263 14:00:16 -577.298664 0.8374 BFGS: 264 14:00:17 -577.307252 0.8384 BFGS: 265 14:00:17 -577.315141 0.8375 BFGS: 266 14:00:17 -577.323270 0.8380 BFGS: 267 14:00:18 -577.331083 0.8358 BFGS: 268 14:00:18 -577.338891 0.8362 BFGS: 269 14:00:19 -577.346531 0.8325 BFGS: 270 14:00:19 -577.353477 1.2492 BFGS: 271 14:00:19 -577.361107 1.2074 BFGS: 272 14:00:20 -577.369098 1.1837 BFGS: 273 14:00:20 -577.376959 1.1652 BFGS: 274 14:00:20 -577.384748 1.1526 BFGS: 275 14:00:21 -577.392326 1.1405 BFGS: 276 14:00:21 -577.399741 1.1306 BFGS: 277 14:00:21 -577.406730 1.1452 BFGS: 278 14:00:22 -577.413876 1.1338 BFGS: 279 14:00:22 -577.420871 1.1211 BFGS: 280 14:00:22 -577.427673 1.1108 BFGS: 281 14:00:23 -577.434343 1.0976 BFGS: 282 14:00:23 -577.440811 1.0881 BFGS: 283 14:00:23 -577.447196 1.0737 BFGS: 284 14:00:24 -577.453368 1.0647 BFGS: 285 14:00:24 -577.460442 1.0497 BFGS: 286 14:00:25 -577.466779 1.0377 BFGS: 287 14:00:25 -577.472963 1.0305 BFGS: 288 14:00:26 -577.478922 1.0177 BFGS: 289 14:00:26 -577.484740 1.0067 BFGS: 290 14:00:27 -577.490444 0.9931 BFGS: 291 14:00:27 -577.495520 1.0042 BFGS: 292 14:00:27 -577.501122 0.9884 BFGS: 293 14:00:28 -577.506583 0.9747 BFGS: 294 14:00:29 -577.512024 0.9597 BFGS: 295 14:00:29 -577.517325 0.9464 BFGS: 296 14:00:29 -577.522634 0.9316 BFGS: 297 14:00:30 -577.527805 0.9186 BFGS: 298 14:00:30 -577.533008 0.9040 BFGS: 299 14:00:31 -577.538075 0.8912 BFGS: 300 14:00:31 -577.543196 0.8767 BFGS: 301 14:00:32 -577.548180 0.8642 BFGS: 302 14:00:32 -577.553234 0.8498 BFGS: 303 14:00:32 -577.558156 0.8375 BFGS: 304 14:00:32 -577.563155 0.8234 BFGS: 305 14:00:33 -577.568039 0.8111 BFGS: 306 14:00:33 -577.572923 0.7976 BFGS: 307 14:00:34 -577.577767 0.7859 BFGS: 308 14:00:34 -577.582630 0.7723 BFGS: 309 14:00:34 -577.587458 0.7605 BFGS: 310 14:00:34 -577.592304 0.7471 BFGS: 311 14:00:35 -577.597120 0.7355 BFGS: 312 14:00:35 -577.601952 0.7222 BFGS: 313 14:00:35 -577.606751 0.7108 BFGS: 314 14:00:36 -577.611571 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0.4061 BFGS: 1051 14:04:28 -578.634058 0.4054 BFGS: 1052 14:04:29 -578.634518 0.4036 BFGS: 1053 14:04:29 -578.634981 0.4026 BFGS: 1054 14:04:29 -578.635440 0.4013 BFGS: 1055 14:04:30 -578.635899 0.4002 BFGS: 1056 14:04:30 -578.636355 0.3991 BFGS: 1057 14:04:30 -578.636810 0.3982 BFGS: 1058 14:04:31 -578.637261 0.3972 BFGS: 1059 14:04:31 -578.637711 0.0809 BFGS: 1060 14:04:31 -578.638185 0.3954 BFGS: 1061 14:04:32 -578.638617 0.3945 BFGS: 1062 14:04:32 -578.639053 0.3941 BFGS: 1063 14:04:32 -578.639482 0.3934 BFGS: 1064 14:04:32 -578.639911 0.3930 BFGS: 1065 14:04:32 -578.640334 0.3925 BFGS: 1066 14:04:33 -578.640755 0.3923 BFGS: 1067 14:04:33 -578.641168 0.0600 BFGS: 1068 14:04:33 -578.641614 0.3917 BFGS: 1069 14:04:33 -578.642006 0.3914 BFGS: 1070 14:04:34 -578.642399 0.3918 BFGS: 1071 14:04:34 -578.642783 0.3916 BFGS: 1072 14:04:34 -578.643165 0.3921 BFGS: 1073 14:04:35 -578.643537 0.0544 BFGS: 1074 14:04:35 -578.643945 0.3929 BFGS: 1075 14:04:35 -578.644295 0.3933 BFGS: 1076 14:04:35 -578.644646 0.3946 BFGS: 1077 14:04:36 -578.644995 0.0588 BFGS: 1078 14:04:36 -578.645398 0.3972 BFGS: 1079 14:04:36 -578.645756 0.3990 BFGS: 1080 14:04:37 -578.646170 0.0709 BFGS: 1081 14:04:37 -578.646787 0.4086 BFGS: 1082 14:04:37 -578.647437 0.4152 BFGS: 1083 14:04:37 -578.648013 0.0575 BFGS: 1084 14:04:38 -578.648339 0.0515 BFGS: 1085 14:04:38 -578.648588 0.0450 BFGS: 1086 14:04:38 -578.648791 0.0388 BFGS: 1087 14:04:39 -578.648960 0.0332 BFGS: 1088 14:04:39 -578.649105 0.0280 BFGS: 1089 14:04:39 -578.649230 0.0232 BFGS: 1090 14:04:40 -578.649338 0.0188 BFGS: 1091 14:04:40 -578.649432 0.0165 BFGS: 1092 14:04:40 -578.649514 0.0165 BFGS: 1093 14:04:41 -578.649585 0.0165 BFGS: 1094 14:04:41 -578.649646 0.0165 BFGS: 1095 14:04:41 -578.649698 0.0164 BFGS: 1096 14:04:42 -578.649741 0.0164 BFGS: 1097 14:04:42 -578.649777 0.0164 BFGS: 1098 14:04:42 -578.649805 0.0164 BFGS: 1099 14:04:42 -578.649826 0.0163 BFGS: 1100 14:04:43 -578.649840 0.0163 BFGS: 1101 14:04:43 -578.649846 0.0161 BFGS: 1102 14:04:43 -578.649847 0.0159 BFGS: 1103 14:04:44 -578.649843 0.0155 BFGS: 1104 14:04:44 -578.649849 0.0154 BFGS: 1105 14:04:44 -578.649851 0.0148 BFGS: 1106 14:04:45 -578.649884 0.0155 BFGS: 1107 14:04:45 -578.649892 0.0154 BFGS: 1108 14:04:45 -578.649906 0.0154 BFGS: 1109 14:04:45 -578.649917 0.0153 BFGS: 1110 14:04:46 -578.649941 0.0151 BFGS: 1111 14:04:46 -578.649968 0.0150 BFGS: 1112 14:04:46 -578.650002 0.0151 BFGS: 1113 14:04:47 -578.650056 0.0151 BFGS: 1114 14:04:47 -578.650138 0.0243 BFGS: 1115 14:04:47 -578.650282 0.0416 BFGS: 1116 14:04:47 -578.650511 0.4402 BFGS: 1117 14:04:48 -578.650799 0.4471 BFGS: 1118 14:04:48 -578.651046 0.4503 BFGS: 1119 14:04:48 -578.651349 0.4506 BFGS: 1120 14:04:49 -578.651713 0.4492 BFGS: 1121 14:04:49 -578.652092 0.4462 BFGS: 1122 14:04:49 -578.652471 0.4426 BFGS: 1123 14:04:50 -578.652849 0.4384 BFGS: 1124 14:04:50 -578.653230 0.4341 BFGS: 1125 14:04:50 -578.653607 0.4298 BFGS: 1126 14:04:50 -578.653984 0.4254 BFGS: 1127 14:04:51 -578.654353 0.4211 BFGS: 1128 14:04:51 -578.654718 0.4169 BFGS: 1129 14:04:51 -578.655068 0.4128 BFGS: 1130 14:04:52 -578.655415 0.4090 BFGS: 1131 14:04:52 -578.655734 0.4052 BFGS: 1132 14:04:52 -578.656056 0.4017 BFGS: 1133 14:04:53 -578.656332 0.3981 BFGS: 1134 14:04:53 -578.656619 0.3951 BFGS: 1135 14:04:53 -578.656853 0.3919 BFGS: 1136 14:04:53 -578.657085 0.3891 BFGS: 1137 14:04:54 -578.657275 0.3864 BFGS: 1138 14:04:54 -578.657447 0.3841 BFGS: 1139 14:04:54 -578.657582 0.3819 BFGS: 1140 14:04:54 -578.657690 0.3800 BFGS: 1141 14:04:55 -578.657759 0.3784 BFGS: 1142 14:04:55 -578.657795 0.3772 BFGS: 1143 14:04:55 -578.657789 0.3764 BFGS: 1144 14:04:56 -578.657745 0.3764 BFGS: 1145 14:04:56 -578.657706 0.3773 BFGS: 1146 14:04:56 -578.657681 0.3794 BFGS: 1147 14:04:57 -578.657694 0.3818 BFGS: 1148 14:04:57 -578.657761 0.3886 BFGS: 1149 14:04:57 -578.657825 0.3918 BFGS: 1150 14:04:58 -578.657943 0.3950 BFGS: 1151 14:04:58 -578.658006 0.3955 BFGS: 1152 14:04:58 -578.658266 0.3953 BFGS: 1153 14:04:59 -578.658363 0.0791 BFGS: 1154 14:04:59 -578.658528 0.0689 BFGS: 1155 14:04:59 -578.658508 0.3898 BFGS: 1156 14:05:00 -578.658567 0.3876 BFGS: 1157 14:05:00 -578.658663 0.3857 BFGS: 1158 14:05:00 -578.658645 0.0501 BFGS: 1159 14:05:01 -578.658667 0.0499 BFGS: 1160 14:05:01 -578.658680 0.0477 BFGS: 1161 14:05:01 -578.658705 0.0418 BFGS: 1162 14:05:02 -578.658741 0.0041 BFGS: 1163 14:05:02 -578.658744 0.0127 BFGS: 1164 14:05:02 -578.658747 0.0081 BFGS: 1165 14:05:02 -578.658743 0.0039 BFGS: 1166 14:05:03 -578.658742 0.0017 BFGS: 1167 14:05:03 -578.658741 0.0015 BFGS: 1168 14:05:03 -578.658742 0.0019 BFGS: 1169 14:05:04 -578.658742 0.0010 BFGS: 1170 14:05:04 -578.658743 0.0002 BFGS: 1171 14:05:04 -578.658743 0.0002 BFGS: 1172 14:05:04 -578.658743 0.0003 BFGS: 1173 14:05:05 -578.658743 0.0001 BFGS: 1174 14:05:05 -578.658743 0.0000 BFGS: 1175 14:05:05 -578.658743 0.0000 BFGS: 1176 14:05:06 -578.658743 0.0000 BFGS: 1177 14:05:06 -578.658743 0.0000 BFGS: 1178 14:05:06 -578.658743 0.0000 BFGS: 1179 14:05:06 -578.658743 0.0000 BFGS: 1180 14:05:07 -578.658743 0.0000 BFGS: 1181 14:05:07 -578.658743 0.0000 BFGS: 1182 14:05:07 -578.658743 0.0000 BFGS: 1183 14:05:08 -578.658743 0.0000 BFGS: 1184 14:05:08 -578.658743 0.0000 BFGS: 1185 14:05:08 -578.658743 0.0000 BFGS: 1186 14:05:09 -578.658743 0.0000 BFGS: 1187 14:05:09 -578.658743 0.0000 BFGS: 1188 14:05:09 -578.658743 0.0000 BFGS: 1189 14:05:09 -578.658743 0.0000 Minimization converged after 1189 steps. Maximum force component: 8.197077741366274e-09 eV/Angstrom Maximum stress component: 7.260651939463993e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0.38179918] [0.5 0.5 0.38179918] [0. 0.5 0.88179918] [0.5 0. 0.88179918] [0.17287885 0.39516382 0.79637942] [0.82712115 0.60483618 0.79637942] [0.67287885 0.10483618 0.79637942] [0.32712115 0.89516382 0.79637942] [0.17287885 0.89516382 0.29637942] [0.82712115 0.10483618 0.29637942] [0.67287885 0.60483618 0.29637942] [0.32712115 0.39516382 0.29637942] [0.19843963 0.53751934 0.98793396] [0.80156037 0.46248066 0.98793396] [0.69843963 0.96248066 0.98793396] [0.30156037 0.03751934 0.98793396] [0.19843963 0.03751934 0.48793396] [0.80156037 0.96248066 0.48793396] [0.69843963 0.46248066 0.48793396] [0.30156037 0.53751934 0.48793396] [0.30120865 0.31225014 0.7311336 ] [0.69879135 0.68774986 0.7311336 ] [0.80120865 0.18774986 0.7311336 ] [0.19879135 0.81225014 0.7311336 ] [0.30120865 0.81225014 0.2311336 ] [0.69879135 0.18774986 0.2311336 ] [0.80120865 0.68774986 0.2311336 ] [0.19879135 0.31225014 0.2311336 ] [0.2440579 0.64536742 0.12822899] [0.7559421 0.35463258 0.12822899] [0.7440579 0.85463258 0.12822899] [0.2559421 0.14536742 0.12822899] [0.2440579 0.14536742 0.62822899] [0.7559421 0.85463258 0.62822899] [0.7440579 0.35463258 0.62822899] [0.2559421 0.64536742 0.62822899] [0.97895059 0.75163674 0.76182232] [0.02104941 0.24836326 0.76182232] [0.47895059 0.74836326 0.76182232] [0.52104941 0.25163674 0.76182232] [0.97895059 0.25163674 0.26182232] [0.02104941 0.74836326 0.26182232] [0.47895059 0.24836326 0.26182232] [0.52104941 0.75163674 0.26182232] [0.98947376 0.35289987 0.16629183] [0.01052624 0.64710013 0.16629183] [0.48947376 0.14710013 0.16629183] [0.51052624 0.85289987 0.16629183] [0.98947376 0.85289987 0.66629183] [0.01052624 0.14710013 0.66629183] [0.48947376 0.64710013 0.66629183] [0.51052624 0.35289987 0.66629183] [0.48405814 0.44467399 0.91322127] [0.51594186 0.55532601 0.91322127] [0.98405814 0.05532601 0.91322127] [0.01594186 0.94467399 0.91322127] [0.48405814 0.94467399 0.41322127] [0.51594186 0.05532601 0.41322127] [0.98405814 0.55532601 0.41322127] [0.01594186 0.44467399 0.41322127] [0.56025619 0.48537808 0.02862941] [0.43974381 0.51462192 0.02862941] [0.06025619 0.01462192 0.02862941] [0.93974381 0.98537808 0.02862941] [0.56025619 0.98537808 0.52862941] [0.43974381 0.01462192 0.52862941] [0.06025619 0.51462192 0.52862941] [0.93974381 0.48537808 0.52862941] [0. 0. 0.97092718] [0.5 0.5 0.97092718] [0. 0.5 0.47092718] [0.5 0. 0.47092718] [0.05855376 0.41611332 0.78332688] [0.94144624 0.58388668 0.78332688] [0.55855376 0.08388668 0.78332688] [0.44144624 0.91611332 0.78332688] [0.05855376 0.91611332 0.28332688] [0.94144624 0.08388668 0.28332688] [0.55855376 0.58388668 0.28332688] [0.44144624 0.41611332 0.28332688] [0.08721693 0.55927682 0.98897487] [0.91278307 0.44072318 0.98897487] [0.58721693 0.94072318 0.98897487] [0.41278307 0.05927682 0.98897487] [0.08721693 0.05927682 0.48897487] [0.91278307 0.94072318 0.48897487] [0.58721693 0.44072318 0.48897487] [0.41278307 0.55927682 0.48897487] [0.24497448 0.44968352 0.88849601] [0.75502552 0.55031648 0.88849601] [0.74497448 0.05031648 0.88849601] [0.25502552 0.94968352 0.88849601] [0.24497448 0.94968352 0.38849601] [0.75502552 0.05031648 0.38849601] [0.74497448 0.55031648 0.38849601] [0.25502552 0.44968352 0.38849601] [0.22153201 0.30524385 0.70297081] [0.77846799 0.69475615 0.70297081] [0.72153201 0.19475615 0.70297081] [0.27846799 0.80524385 0.70297081] [0.22153201 0.80524385 0.20297081] [0.77846799 0.19475615 0.20297081] [0.72153201 0.69475615 0.20297081] [0.27846799 0.30524385 0.20297081] [0.28708995 0.59156887 0.07540046] [0.71291005 0.40843113 0.07540046] [0.78708995 0.90843113 0.07540046] [0.21291005 0.09156887 0.07540046] [0.28708995 0.09156887 0.57540046] [0.71291005 0.90843113 0.57540046] [0.78708995 0.40843113 0.57540046] [0.21291005 0.59156887 0.57540046] [0.01497881 0.3207829 0.25977698] [0.98502119 0.6792171 0.25977698] [0.51497881 0.1792171 0.25977698] [0.48502119 0.8207829 0.25977698] [0.01497881 0.8207829 0.75977698] [0.98502119 0.1792171 0.75977698] [0.51497881 0.6792171 0.75977698] [0.48502119 0.3207829 0.75977698]] cellpar = Cell([12.281223621273995, 13.377030599754809, 9.378166523756915]) forces = [[ 0.00000000e+00 0.00000000e+00 4.30735525e-09] [ 0.00000000e+00 0.00000000e+00 4.30735525e-09] [ 0.00000000e+00 0.00000000e+00 4.30735525e-09] [ 0.00000000e+00 0.00000000e+00 4.30735525e-09] [-3.87904449e-09 -9.08168621e-10 1.01890860e-09] [ 3.87904449e-09 9.08168621e-10 1.01890860e-09] [-3.87904449e-09 9.08168621e-10 1.01890860e-09] [ 3.87904449e-09 -9.08168621e-10 1.01890860e-09] [-3.87904449e-09 -9.08168621e-10 1.01890860e-09] [ 3.87904449e-09 9.08168621e-10 1.01890860e-09] [-3.87904449e-09 9.08168621e-10 1.01890860e-09] [ 3.87904449e-09 -9.08168621e-10 1.01890860e-09] [-6.35141936e-09 1.71721491e-09 1.90402911e-09] [ 6.35141936e-09 -1.71721491e-09 1.90402911e-09] [-6.35141936e-09 -1.71721491e-09 1.90402911e-09] [ 6.35141936e-09 1.71721491e-09 1.90402911e-09] [-6.35141936e-09 1.71721491e-09 1.90402911e-09] [ 6.35141936e-09 -1.71721491e-09 1.90402911e-09] [-6.35141936e-09 -1.71721491e-09 1.90402911e-09] [ 6.35141936e-09 1.71721491e-09 1.90402911e-09] [ 2.20896715e-09 -1.25711706e-09 -1.17945795e-09] [-2.20896715e-09 1.25711706e-09 -1.17945795e-09] [ 2.20896715e-09 1.25711706e-09 -1.17945795e-09] [-2.20896715e-09 -1.25711706e-09 -1.17945795e-09] [ 2.20896715e-09 -1.25711706e-09 -1.17945795e-09] [-2.20896715e-09 1.25711706e-09 -1.17945795e-09] [ 2.20896715e-09 1.25711706e-09 -1.17945795e-09] [-2.20896715e-09 -1.25711706e-09 -1.17945795e-09] [-4.12390202e-10 -1.45588947e-09 -1.90544650e-09] [ 4.12390202e-10 1.45588947e-09 -1.90544650e-09] [-4.12390202e-10 1.45588947e-09 -1.90544650e-09] [ 4.12390202e-10 -1.45588947e-09 -1.90544650e-09] [-4.12390202e-10 -1.45588947e-09 -1.90544650e-09] [ 4.12390202e-10 1.45588947e-09 -1.90544650e-09] [-4.12390202e-10 1.45588947e-09 -1.90544650e-09] [ 4.12390202e-10 -1.45588947e-09 -1.90544650e-09] [-3.26010000e-10 -9.23294296e-10 1.20423161e-09] [ 3.26010000e-10 9.23294296e-10 1.20423161e-09] [-3.26010000e-10 9.23294296e-10 1.20423161e-09] [ 3.26010000e-10 -9.23294296e-10 1.20423161e-09] [-3.26010000e-10 -9.23294296e-10 1.20423161e-09] [ 3.26010000e-10 9.23294296e-10 1.20423161e-09] [-3.26010000e-10 9.23294296e-10 1.20423161e-09] [ 3.26010000e-10 -9.23294296e-10 1.20423161e-09] [-7.02410264e-11 1.90267697e-09 -2.62264193e-09] [ 7.02410264e-11 -1.90267697e-09 -2.62264193e-09] [-7.02410264e-11 -1.90267697e-09 -2.62264193e-09] [ 7.02410264e-11 1.90267697e-09 -2.62264193e-09] [-7.02410264e-11 1.90267697e-09 -2.62264193e-09] [ 7.02410264e-11 -1.90267697e-09 -2.62264193e-09] [-7.02410264e-11 -1.90267697e-09 -2.62264193e-09] [ 7.02410264e-11 1.90267697e-09 -2.62264193e-09] [ 1.02437733e-09 6.04055493e-09 2.69454079e-10] [-1.02437733e-09 -6.04055493e-09 2.69454079e-10] [ 1.02437733e-09 -6.04055493e-09 2.69454079e-10] [-1.02437733e-09 6.04055493e-09 2.69454079e-10] [ 1.02437733e-09 6.04055493e-09 2.69454079e-10] [-1.02437733e-09 -6.04055493e-09 2.69454079e-10] [ 1.02437733e-09 -6.04055493e-09 2.69454079e-10] [-1.02437733e-09 6.04055493e-09 2.69454079e-10] [-8.19707774e-09 1.90204448e-09 -2.79670253e-09] [ 8.19707774e-09 -1.90204448e-09 -2.79670253e-09] [-8.19707774e-09 -1.90204448e-09 -2.79670253e-09] [ 8.19707774e-09 1.90204448e-09 -2.79670253e-09] [-8.19707774e-09 1.90204448e-09 -2.79670253e-09] [ 8.19707774e-09 -1.90204448e-09 -2.79670253e-09] [-8.19707774e-09 -1.90204448e-09 -2.79670253e-09] [ 8.19707774e-09 1.90204448e-09 -2.79670253e-09] [ 0.00000000e+00 0.00000000e+00 5.55649352e-09] [ 0.00000000e+00 0.00000000e+00 5.55649352e-09] [ 0.00000000e+00 0.00000000e+00 5.55649352e-09] [ 0.00000000e+00 0.00000000e+00 5.55649352e-09] [ 4.92396242e-09 2.23825549e-09 -3.24644248e-09] [-4.92396242e-09 -2.23825549e-09 -3.24644248e-09] [ 4.92396242e-09 -2.23825549e-09 -3.24644248e-09] [-4.92396242e-09 2.23825549e-09 -3.24644248e-09] [ 4.92396242e-09 2.23825549e-09 -3.24644248e-09] [-4.92396242e-09 -2.23825549e-09 -3.24644248e-09] [ 4.92396242e-09 -2.23825549e-09 -3.24644248e-09] [-4.92396242e-09 2.23825549e-09 -3.24644248e-09] [ 6.86034187e-09 -3.78209786e-09 2.79139004e-09] [-6.86034187e-09 3.78209786e-09 2.79139004e-09] [ 6.86034187e-09 3.78209786e-09 2.79139004e-09] [-6.86034187e-09 -3.78209786e-09 2.79139004e-09] [ 6.86034187e-09 -3.78209786e-09 2.79139004e-09] [-6.86034187e-09 3.78209786e-09 2.79139004e-09] [ 6.86034187e-09 3.78209786e-09 2.79139004e-09] [-6.86034187e-09 -3.78209786e-09 2.79139004e-09] [ 1.19806234e-09 -1.96571296e-10 -1.37923738e-09] [-1.19806234e-09 1.96571296e-10 -1.37923738e-09] [ 1.19806234e-09 1.96571296e-10 -1.37923738e-09] [-1.19806234e-09 -1.96571296e-10 -1.37923738e-09] [ 1.19806234e-09 -1.96571296e-10 -1.37923738e-09] [-1.19806234e-09 1.96571296e-10 -1.37923738e-09] [ 1.19806234e-09 1.96571296e-10 -1.37923738e-09] [-1.19806234e-09 -1.96571296e-10 -1.37923738e-09] [ 4.60367303e-10 -1.94818575e-10 -9.33270096e-10] [-4.60367303e-10 1.94818575e-10 -9.33270096e-10] [ 4.60367303e-10 1.94818575e-10 -9.33270096e-10] [-4.60367303e-10 -1.94818575e-10 -9.33270096e-10] [ 4.60367303e-10 -1.94818575e-10 -9.33270096e-10] [-4.60367303e-10 1.94818575e-10 -9.33270096e-10] [ 4.60367303e-10 1.94818575e-10 -9.33270096e-10] [-4.60367303e-10 -1.94818575e-10 -9.33270096e-10] [-2.86957962e-10 2.15810398e-10 7.81243329e-10] [ 2.86957962e-10 -2.15810398e-10 7.81243329e-10] [-2.86957962e-10 -2.15810398e-10 7.81243329e-10] [ 2.86957962e-10 2.15810398e-10 7.81243329e-10] [-2.86957962e-10 2.15810398e-10 7.81243329e-10] [ 2.86957962e-10 -2.15810398e-10 7.81243329e-10] [-2.86957962e-10 -2.15810398e-10 7.81243329e-10] [ 2.86957962e-10 2.15810398e-10 7.81243329e-10] [ 1.58759002e-10 -1.01635860e-09 1.16202176e-09] [-1.58759002e-10 1.01635860e-09 1.16202176e-09] [ 1.58759002e-10 1.01635860e-09 1.16202176e-09] [-1.58759002e-10 -1.01635860e-09 1.16202176e-09] [ 1.58759002e-10 -1.01635860e-09 1.16202176e-09] [-1.58759002e-10 1.01635860e-09 1.16202176e-09] [ 1.58759002e-10 1.01635860e-09 1.16202176e-09] [-1.58759002e-10 -1.01635860e-09 1.16202176e-09]] stress = [ 7.26065194e-11 3.79654523e-12 -2.61840833e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.780749272957729 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0