element(s): ['B', 'H'] AFLOW prototype label: AB3_aP16_2_2i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', '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: ['7.5487', '0.80366156', '0.5962881', '80.4992', '85.5356', '90.0278', '0.53821409', '0.86518336', '0.49004517', '0.95832191', '0.36326236', '0.52455704', '0.62748868', '0.83368584', '0.26979578', '0.8614994', '0.29545777', '0.7437271', '0.50009203', '0.71732336', '0.69557543', '0.99899926', '0.24784338', '0.33963375', '0.60830984', '0.032911325', '0.59611707', '0.89631399', '0.55399972', '0.38834277'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.53821409 0.86518336 0.49004517] [0.95832191 0.36326236 0.52455704] [0.62748868 0.83368584 0.26979578] [0.8614994 0.29545777 0.7437271 ] [0.50009203 0.71732336 0.69557543] [0.99899926 0.24784338 0.33963375] [0.60830984 0.03291132 0.59611707] [0.89631399 0.55399972 0.38834277]] spacegroup = 2 cell = [[7.5487, 0, 0], [-0.0029435234988668, 6.0665992858989, 0], [0.35037187211991, 0.74314435854323, 4.4255821598511]] ========================================= Step Time Energy fmax BFGS: 0 12:16:20 -41.994317 7.977387 BFGS: 1 12:16:20 -44.126987 6.982708 BFGS: 2 12:16:20 -46.274203 9.513932 BFGS: 3 12:16:20 -48.817659 10.713491 BFGS: 4 12:16:21 -50.638853 2.602105 BFGS: 5 12:16:21 -51.262867 2.225672 BFGS: 6 12:16:21 -51.610569 2.044550 BFGS: 7 12:16:21 -52.002703 1.687143 BFGS: 8 12:16:21 -52.273957 1.432322 BFGS: 9 12:16:21 -52.532644 1.444977 BFGS: 10 12:16:21 -52.695266 2.419116 BFGS: 11 12:16:21 -52.928735 1.227049 BFGS: 12 12:16:21 -53.299973 0.743168 BFGS: 13 12:16:21 -53.257528 6.464223 BFGS: 14 12:16:21 -53.556698 1.166014 BFGS: 15 12:16:21 -53.621779 0.437556 BFGS: 16 12:16:21 -53.633080 3.034830 BFGS: 17 12:16:21 -53.685916 0.415902 BFGS: 18 12:16:21 -53.699666 0.344280 BFGS: 19 12:16:21 -53.711011 0.470467 BFGS: 20 12:16:21 -53.716743 0.484923 BFGS: 21 12:16:21 -53.733695 0.495092 BFGS: 22 12:16:21 -53.743871 0.407913 BFGS: 23 12:16:21 -53.764554 0.217654 BFGS: 24 12:16:21 -53.767723 0.612954 BFGS: 25 12:16:21 -53.771410 0.285842 BFGS: 26 12:16:21 -53.774034 0.240353 BFGS: 27 12:16:21 -53.779912 0.404363 BFGS: 28 12:16:21 -53.786661 0.337243 BFGS: 29 12:16:21 -53.800338 0.292936 BFGS: 30 12:16:21 -53.809743 0.219984 BFGS: 31 12:16:21 -53.813662 0.098733 BFGS: 32 12:16:21 -53.814985 0.094037 BFGS: 33 12:16:21 -53.816852 0.122434 BFGS: 34 12:16:21 -53.819335 0.160658 BFGS: 35 12:16:21 -53.821423 0.116408 BFGS: 36 12:16:21 -53.822518 0.060140 BFGS: 37 12:16:21 -53.823237 0.060459 BFGS: 38 12:16:21 -53.824060 0.088059 BFGS: 39 12:16:21 -53.825691 0.148771 BFGS: 40 12:16:21 -53.827880 0.174359 BFGS: 41 12:16:21 -53.830160 0.145261 BFGS: 42 12:16:21 -53.831717 0.092221 BFGS: 43 12:16:21 -53.832323 0.057099 BFGS: 44 12:16:21 -53.832531 0.066573 BFGS: 45 12:16:21 -53.833022 0.077640 BFGS: 46 12:16:21 -53.833720 0.065456 BFGS: 47 12:16:21 -53.834808 0.060094 BFGS: 48 12:16:21 -53.835795 0.078221 BFGS: 49 12:16:22 -53.836714 0.117138 BFGS: 50 12:16:22 -53.837727 0.154555 BFGS: 51 12:16:22 -53.840197 0.347522 BFGS: 52 12:16:22 -53.774371 2.571189 BFGS: 53 12:16:22 -53.836344 1.081116 BFGS: 54 12:16:22 -53.844795 0.278737 BFGS: 55 12:16:22 -53.847059 0.083425 BFGS: 56 12:16:22 -53.852502 0.305825 BFGS: 57 12:16:22 -53.856378 0.516439 BFGS: 58 12:16:22 -53.860316 0.474178 BFGS: 59 12:16:22 -53.864529 0.287387 BFGS: 60 12:16:22 -53.867380 0.124923 BFGS: 61 12:16:22 -53.869202 0.122113 BFGS: 62 12:16:22 -53.871008 0.143718 BFGS: 63 12:16:22 -53.872098 0.179311 BFGS: 64 12:16:22 -53.874147 0.105851 BFGS: 65 12:16:22 -53.877426 0.123794 BFGS: 66 12:16:22 -53.882348 0.135900 BFGS: 67 12:16:22 -53.887201 0.160040 BFGS: 68 12:16:22 -53.890694 0.176742 BFGS: 69 12:16:22 -53.893175 0.155892 BFGS: 70 12:16:22 -53.895024 0.092614 BFGS: 71 12:16:22 -53.896435 0.086050 BFGS: 72 12:16:22 -53.898359 0.167909 BFGS: 73 12:16:22 -53.901781 0.303676 BFGS: 74 12:16:22 -53.906113 0.401626 BFGS: 75 12:16:22 -53.910790 0.434448 BFGS: 76 12:16:22 -53.915804 0.385753 BFGS: 77 12:16:22 -53.920403 0.252311 BFGS: 78 12:16:22 -53.922962 0.071533 BFGS: 79 12:16:22 -53.923611 0.047161 BFGS: 80 12:16:22 -53.924159 0.055907 BFGS: 81 12:16:22 -53.924756 0.079037 BFGS: 82 12:16:22 -53.925653 0.074243 BFGS: 83 12:16:22 -53.926755 0.096278 BFGS: 84 12:16:22 -53.927668 0.089411 BFGS: 85 12:16:22 -53.928668 0.101592 BFGS: 86 12:16:22 -53.929411 0.075711 BFGS: 87 12:16:22 -53.930370 0.036315 BFGS: 88 12:16:22 -53.931115 0.049902 BFGS: 89 12:16:22 -53.931913 0.084551 BFGS: 90 12:16:22 -53.933128 0.166683 BFGS: 91 12:16:22 -53.934165 0.160249 BFGS: 92 12:16:23 -53.935080 0.093524 BFGS: 93 12:16:23 -53.935745 0.108130 BFGS: 94 12:16:23 -53.936411 0.246409 BFGS: 95 12:16:23 -53.937508 0.203908 BFGS: 96 12:16:23 -53.939417 0.114218 BFGS: 97 12:16:23 -53.942234 0.140101 BFGS: 98 12:16:23 -53.945393 0.306064 BFGS: 99 12:16:23 -53.946809 0.150414 BFGS: 100 12:16:23 -53.948740 0.125085 BFGS: 101 12:16:23 -53.950642 0.099716 BFGS: 102 12:16:23 -53.954320 0.084671 BFGS: 103 12:16:23 -53.957056 0.186746 BFGS: 104 12:16:23 -53.957395 0.209794 BFGS: 105 12:16:23 -53.957902 0.082083 BFGS: 106 12:16:23 -53.958094 0.085819 BFGS: 107 12:16:23 -53.959323 0.129368 BFGS: 108 12:16:23 -53.960359 0.237043 BFGS: 109 12:16:23 -53.961084 0.337305 BFGS: 110 12:16:23 -53.961832 0.092795 BFGS: 111 12:16:23 -53.963173 0.060276 BFGS: 112 12:16:23 -53.963509 0.058285 BFGS: 113 12:16:23 -53.963813 0.132753 BFGS: 114 12:16:23 -53.964033 0.050218 BFGS: 115 12:16:23 -53.964265 0.026254 BFGS: 116 12:16:23 -53.964706 0.059713 BFGS: 117 12:16:23 -53.965328 0.065732 BFGS: 118 12:16:23 -53.966376 0.073489 BFGS: 119 12:16:23 -53.967447 0.070334 BFGS: 120 12:16:23 -53.968498 0.140432 BFGS: 121 12:16:23 -53.968933 0.066178 BFGS: 122 12:16:23 -53.969431 0.219277 BFGS: 123 12:16:23 -53.969855 0.145828 BFGS: 124 12:16:23 -53.970491 0.038552 BFGS: 125 12:16:23 -53.970886 0.056183 BFGS: 126 12:16:23 -53.971359 0.042398 BFGS: 127 12:16:23 -53.971666 0.052326 BFGS: 128 12:16:23 -53.971852 0.024383 BFGS: 129 12:16:23 -53.971986 0.030904 BFGS: 130 12:16:23 -53.972146 0.033813 BFGS: 131 12:16:23 -53.972660 0.070220 BFGS: 132 12:16:24 -53.973404 0.118731 BFGS: 133 12:16:24 -53.974243 0.143372 BFGS: 134 12:16:24 -53.974769 0.107691 BFGS: 135 12:16:24 -53.974982 0.076515 BFGS: 136 12:16:24 -53.975100 0.057187 BFGS: 137 12:16:24 -53.975372 0.046579 BFGS: 138 12:16:24 -53.976004 0.049805 BFGS: 139 12:16:24 -53.976760 0.060897 BFGS: 140 12:16:24 -53.977641 0.068743 BFGS: 141 12:16:24 -53.978682 0.083814 BFGS: 142 12:16:24 -53.980062 0.090897 BFGS: 143 12:16:24 -53.981686 0.092773 BFGS: 144 12:16:24 -53.983318 0.097595 BFGS: 145 12:16:24 -53.985015 0.103469 BFGS: 146 12:16:24 -53.986638 0.154479 BFGS: 147 12:16:24 -53.988174 0.121589 BFGS: 148 12:16:24 -53.989807 0.172814 BFGS: 149 12:16:24 -53.991432 0.219703 BFGS: 150 12:16:24 -53.993092 0.260285 BFGS: 151 12:16:24 -53.994728 0.394125 BFGS: 152 12:16:24 -53.996383 0.322390 BFGS: 153 12:16:24 -53.997976 0.366362 BFGS: 154 12:16:24 -53.999638 0.379426 BFGS: 155 12:16:24 -54.001252 0.413236 BFGS: 156 12:16:24 -54.002898 0.423999 BFGS: 157 12:16:24 -54.004528 0.437960 BFGS: 158 12:16:24 -54.006184 0.441060 BFGS: 159 12:16:24 -54.007849 0.438918 BFGS: 160 12:16:24 -54.009546 0.423242 BFGS: 161 12:16:24 -54.011220 0.387680 BFGS: 162 12:16:24 -54.012772 0.293577 BFGS: 163 12:16:24 -54.014047 0.168473 BFGS: 164 12:16:24 -54.014899 0.098552 BFGS: 165 12:16:24 -54.015481 0.049513 BFGS: 166 12:16:24 -54.015970 0.129244 BFGS: 167 12:16:25 -54.016402 0.091874 BFGS: 168 12:16:25 -54.016905 0.126257 BFGS: 169 12:16:25 -54.017836 0.126774 BFGS: 170 12:16:25 -54.018615 0.111381 BFGS: 171 12:16:25 -54.020685 0.121947 BFGS: 172 12:16:25 -54.023509 0.143589 BFGS: 173 12:16:25 -54.026612 0.148714 BFGS: 174 12:16:25 -54.031003 0.147203 BFGS: 175 12:16:25 -54.034918 0.156707 BFGS: 176 12:16:25 -54.039611 0.202206 BFGS: 177 12:16:25 -54.044927 0.228029 BFGS: 178 12:16:25 -54.049185 0.246785 BFGS: 179 12:16:25 -54.055667 0.236013 BFGS: 180 12:16:25 -54.062431 0.166140 BFGS: 181 12:16:25 -54.068282 0.109901 BFGS: 182 12:16:25 -54.071122 0.254028 BFGS: 183 12:16:25 -54.072884 0.429439 BFGS: 184 12:16:25 -54.074397 0.162918 BFGS: 185 12:16:25 -54.075964 0.190895 BFGS: 186 12:16:25 -54.078112 0.177897 BFGS: 187 12:16:25 -54.079359 0.193450 BFGS: 188 12:16:25 -54.079824 0.247961 BFGS: 189 12:16:25 -54.080163 0.221393 BFGS: 190 12:16:25 -54.080871 0.155268 BFGS: 191 12:16:25 -54.081710 0.094758 BFGS: 192 12:16:25 -54.083516 0.074286 BFGS: 193 12:16:25 -54.086464 0.100743 BFGS: 194 12:16:25 -54.089476 0.101803 BFGS: 195 12:16:25 -54.091776 0.083140 BFGS: 196 12:16:25 -54.092520 0.086342 BFGS: 197 12:16:25 -54.092830 0.060388 BFGS: 198 12:16:25 -54.093216 0.063521 BFGS: 199 12:16:26 -54.093882 0.047446 BFGS: 200 12:16:26 -54.094856 0.056225 BFGS: 201 12:16:26 -54.096011 0.064486 BFGS: 202 12:16:26 -54.096956 0.075437 BFGS: 203 12:16:26 -54.097531 0.134780 BFGS: 204 12:16:26 -54.097882 0.132751 BFGS: 205 12:16:26 -54.098365 0.200363 BFGS: 206 12:16:26 -54.099104 0.262460 BFGS: 207 12:16:26 -54.099840 0.304214 BFGS: 208 12:16:26 -54.100723 0.276291 BFGS: 209 12:16:26 -54.101484 0.216097 BFGS: 210 12:16:26 -54.102195 0.141732 BFGS: 211 12:16:26 -54.103264 0.078341 BFGS: 212 12:16:26 -54.104520 0.118562 BFGS: 213 12:16:26 -54.106612 0.064920 BFGS: 214 12:16:26 -54.109228 0.154359 BFGS: 215 12:16:26 -54.112224 0.083644 BFGS: 216 12:16:26 -54.115985 0.086365 BFGS: 217 12:16:26 -54.119991 0.168158 BFGS: 218 12:16:26 -54.123904 0.223200 BFGS: 219 12:16:26 -54.126767 0.202867 BFGS: 220 12:16:26 -54.128001 0.260049 BFGS: 221 12:16:26 -54.128902 0.095275 BFGS: 222 12:16:26 -54.129379 0.031652 BFGS: 223 12:16:26 -54.129474 0.028484 BFGS: 224 12:16:26 -54.129527 0.042832 BFGS: 225 12:16:26 -54.129553 0.036904 BFGS: 226 12:16:26 -54.129586 0.016959 BFGS: 227 12:16:26 -54.129670 0.037881 BFGS: 228 12:16:26 -54.129748 0.051914 BFGS: 229 12:16:26 -54.129966 0.082959 BFGS: 230 12:16:27 -54.130365 0.108886 BFGS: 231 12:16:27 -54.131195 0.135859 BFGS: 232 12:16:27 -54.132553 0.143171 BFGS: 233 12:16:27 -54.133896 0.148832 BFGS: 234 12:16:27 -54.135280 0.177594 BFGS: 235 12:16:27 -54.136509 0.172006 BFGS: 236 12:16:27 -54.137398 0.113608 BFGS: 237 12:16:27 -54.137661 0.091633 BFGS: 238 12:16:27 -54.137745 0.019752 BFGS: 239 12:16:27 -54.137812 0.020165 BFGS: 240 12:16:27 -54.137841 0.018040 BFGS: 241 12:16:27 -54.137865 0.012203 BFGS: 242 12:16:27 -54.137879 0.014522 BFGS: 243 12:16:27 -54.137899 0.028307 BFGS: 244 12:16:27 -54.137930 0.040522 BFGS: 245 12:16:27 -54.138000 0.063800 BFGS: 246 12:16:27 -54.138152 0.086587 BFGS: 247 12:16:27 -54.138477 0.132692 BFGS: 248 12:16:27 -54.139045 0.169085 BFGS: 249 12:16:27 -54.139681 0.230616 BFGS: 250 12:16:27 -54.140385 0.244769 BFGS: 251 12:16:27 -54.141233 0.286136 BFGS: 252 12:16:27 -54.142161 0.220362 BFGS: 253 12:16:27 -54.143000 0.396989 BFGS: 254 12:16:27 -54.144053 0.108492 BFGS: 255 12:16:27 -54.144591 0.250747 BFGS: 256 12:16:27 -54.145563 0.178046 BFGS: 257 12:16:27 -54.146027 0.073737 BFGS: 258 12:16:27 -54.146192 0.191140 BFGS: 259 12:16:28 -54.146353 0.075367 BFGS: 260 12:16:28 -54.146509 0.065594 BFGS: 261 12:16:28 -54.146604 0.053959 BFGS: 262 12:16:28 -54.146644 0.023678 BFGS: 263 12:16:28 -54.146661 0.018157 BFGS: 264 12:16:28 -54.146674 0.012814 BFGS: 265 12:16:28 -54.146687 0.013808 BFGS: 266 12:16:28 -54.146710 0.025771 BFGS: 267 12:16:28 -54.146748 0.018545 BFGS: 268 12:16:28 -54.146830 0.089415 BFGS: 269 12:16:28 -54.146961 0.029866 BFGS: 270 12:16:28 -54.147281 0.031979 BFGS: 271 12:16:28 -54.148256 0.050264 BFGS: 272 12:16:28 -54.148936 0.047648 BFGS: 273 12:16:28 -54.149367 0.201759 BFGS: 274 12:16:28 -54.149644 0.060545 BFGS: 275 12:16:28 -54.149737 0.034369 BFGS: 276 12:16:28 -54.149805 0.040661 BFGS: 277 12:16:28 -54.149828 0.034991 BFGS: 278 12:16:28 -54.149883 0.026702 BFGS: 279 12:16:28 -54.149915 0.025801 BFGS: 280 12:16:28 -54.149936 0.019638 BFGS: 281 12:16:28 -54.149942 0.024604 BFGS: 282 12:16:28 -54.149950 0.021950 BFGS: 283 12:16:28 -54.149958 0.026701 BFGS: 284 12:16:28 -54.149979 0.026047 BFGS: 285 12:16:28 -54.150028 0.034177 BFGS: 286 12:16:28 -54.150155 0.036821 BFGS: 287 12:16:29 -54.150460 0.061089 BFGS: 288 12:16:29 -54.150873 0.088096 BFGS: 289 12:16:29 -54.151384 0.122370 BFGS: 290 12:16:29 -54.151887 0.151546 BFGS: 291 12:16:29 -54.152550 0.171336 BFGS: 292 12:16:29 -54.153231 0.194099 BFGS: 293 12:16:29 -54.154044 0.179103 BFGS: 294 12:16:29 -54.154748 0.199975 BFGS: 295 12:16:29 -54.155439 0.136992 BFGS: 296 12:16:29 -54.155950 0.165102 BFGS: 297 12:16:29 -54.156393 0.094909 BFGS: 298 12:16:29 -54.156630 0.117316 BFGS: 299 12:16:29 -54.156713 0.024125 BFGS: 300 12:16:29 -54.156774 0.028859 BFGS: 301 12:16:29 -54.156791 0.036537 BFGS: 302 12:16:29 -54.156819 0.021096 BFGS: 303 12:16:29 -54.156829 0.012181 BFGS: 304 12:16:29 -54.156835 0.010694 BFGS: 305 12:16:29 -54.156843 0.006825 BFGS: 306 12:16:29 -54.156848 0.009700 BFGS: 307 12:16:29 -54.156854 0.006863 BFGS: 308 12:16:29 -54.156863 0.012557 BFGS: 309 12:16:29 -54.156877 0.015574 BFGS: 310 12:16:29 -54.156883 0.035523 BFGS: 311 12:16:29 -54.156926 0.022292 BFGS: 312 12:16:29 -54.157035 0.018002 BFGS: 313 12:16:29 -54.157203 0.032150 BFGS: 314 12:16:29 -54.157468 0.042154 BFGS: 315 12:16:29 -54.157743 0.042309 BFGS: 316 12:16:30 -54.157975 0.038583 BFGS: 317 12:16:30 -54.158233 0.089529 BFGS: 318 12:16:30 -54.158398 0.017331 BFGS: 319 12:16:30 -54.158464 0.026725 BFGS: 320 12:16:30 -54.158505 0.013712 BFGS: 321 12:16:30 -54.158519 0.005778 BFGS: 322 12:16:30 -54.158521 0.004001 BFGS: 323 12:16:30 -54.158523 0.003881 BFGS: 324 12:16:30 -54.158523 0.003807 BFGS: 325 12:16:30 -54.158524 0.003763 BFGS: 326 12:16:30 -54.158524 0.003754 BFGS: 327 12:16:30 -54.158524 0.003775 BFGS: 328 12:16:30 -54.158525 0.003828 BFGS: 329 12:16:30 -54.158526 0.003911 BFGS: 330 12:16:30 -54.158527 0.004147 BFGS: 331 12:16:30 -54.158530 0.005204 BFGS: 332 12:16:30 -54.158535 0.011015 BFGS: 333 12:16:30 -54.158547 0.019590 BFGS: 334 12:16:30 -54.158575 0.030611 BFGS: 335 12:16:30 -54.158630 0.041801 BFGS: 336 12:16:30 -54.158728 0.048457 BFGS: 337 12:16:30 -54.158842 0.046177 BFGS: 338 12:16:30 -54.158969 0.036501 BFGS: 339 12:16:30 -54.159067 0.019252 BFGS: 340 12:16:30 -54.159120 0.009407 BFGS: 341 12:16:30 -54.159135 0.009372 BFGS: 342 12:16:30 -54.159145 0.008571 BFGS: 343 12:16:30 -54.159150 0.004211 BFGS: 344 12:16:31 -54.159151 0.004476 BFGS: 345 12:16:31 -54.159152 0.004101 BFGS: 346 12:16:31 -54.159152 0.002389 BFGS: 347 12:16:31 -54.159152 0.002449 BFGS: 348 12:16:31 -54.159152 0.002309 BFGS: 349 12:16:31 -54.159152 0.002910 BFGS: 350 12:16:31 -54.159152 0.004176 BFGS: 351 12:16:31 -54.159153 0.006220 BFGS: 352 12:16:31 -54.159154 0.009708 BFGS: 353 12:16:31 -54.159158 0.014350 BFGS: 354 12:16:31 -54.159049 0.109851 BFGS: 355 12:16:31 -54.159169 0.022443 BFGS: 356 12:16:31 -54.159178 0.019980 BFGS: 357 12:16:31 -54.159224 0.007620 BFGS: 358 12:16:31 -54.159253 0.012199 BFGS: 359 12:16:31 -54.159263 0.003438 BFGS: 360 12:16:31 -54.159264 0.001732 BFGS: 361 12:16:31 -54.159264 0.000947 BFGS: 362 12:16:31 -54.159264 0.000676 BFGS: 363 12:16:31 -54.159264 0.000683 BFGS: 364 12:16:31 -54.159264 0.000753 BFGS: 365 12:16:31 -54.159264 0.000851 BFGS: 366 12:16:31 -54.159264 0.000978 BFGS: 367 12:16:31 -54.159264 0.001005 BFGS: 368 12:16:31 -54.159264 0.000934 BFGS: 369 12:16:31 -54.159264 0.000855 BFGS: 370 12:16:31 -54.159264 0.000802 BFGS: 371 12:16:32 -54.159264 0.000769 BFGS: 372 12:16:32 -54.159264 0.000748 BFGS: 373 12:16:32 -54.159264 0.000729 BFGS: 374 12:16:32 -54.159264 0.000705 BFGS: 375 12:16:32 -54.159264 0.000682 BFGS: 376 12:16:32 -54.159264 0.000769 BFGS: 377 12:16:32 -54.159264 0.000923 BFGS: 378 12:16:32 -54.159264 0.001179 BFGS: 379 12:16:32 -54.159264 0.001554 BFGS: 380 12:16:32 -54.159265 0.002180 BFGS: 381 12:16:32 -54.159266 0.003306 BFGS: 382 12:16:32 -54.159268 0.005860 BFGS: 383 12:16:32 -54.159272 0.011706 BFGS: 384 12:16:32 -54.159278 0.015512 BFGS: 385 12:16:32 -54.159286 0.014573 BFGS: 386 12:16:32 -54.159295 0.008209 BFGS: 387 12:16:32 -54.159299 0.012155 BFGS: 388 12:16:32 -54.159302 0.001757 BFGS: 389 12:16:32 -54.159304 0.012257 BFGS: 390 12:16:32 -54.159305 0.009093 BFGS: 391 12:16:32 -54.159307 0.005781 BFGS: 392 12:16:32 -54.159308 0.001178 BFGS: 393 12:16:32 -54.159308 0.005961 BFGS: 394 12:16:32 -54.159308 0.000225 BFGS: 395 12:16:32 -54.159308 0.000200 BFGS: 396 12:16:32 -54.159308 0.000400 BFGS: 397 12:16:32 -54.159308 0.000145 BFGS: 398 12:16:33 -54.159308 0.000037 BFGS: 399 12:16:33 -54.159308 0.000023 BFGS: 400 12:16:33 -54.159308 0.000003 BFGS: 401 12:16:33 -54.159308 0.000002 BFGS: 402 12:16:33 -54.159308 0.000003 BFGS: 403 12:16:33 -54.159308 0.000001 BFGS: 404 12:16:33 -54.159308 0.000000 BFGS: 405 12:16:33 -54.159308 0.000000 BFGS: 406 12:16:33 -54.159308 0.000000 BFGS: 407 12:16:33 -54.159308 0.000000 BFGS: 408 12:16:33 -54.159308 0.000000 BFGS: 409 12:16:33 -54.159308 0.000000 Minimization converged after 409 steps. Maximum force component: 5.422182298038558e-09 eV/Angstrom Maximum stress component: 2.5415789653504896e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.48385903 0.79385781 0.59791449] [0.51614097 0.20614219 0.40208551] [0.04517119 0.28281089 0.39684378] [0.95482881 0.71718911 0.60315622] [0.57816742 0.69271493 0.42652035] [0.42183258 0.30728507 0.57347965] [0.07718841 0.10634912 0.63854439] [0.92281159 0.89365088 0.36145561] [0.3715071 0.65793533 0.88092232] [0.6284929 0.34206467 0.11907768] [0.05487478 0.28917795 0.06313246] [0.94512522 0.71082205 0.93686754] [0.64764254 0.00243856 0.74150138] [0.35235746 0.99756144 0.25849862] [0.8590737 0.43382638 0.55618036] [0.1409263 0.56617362 0.44381964]] cellpar = Cell([[6.8100800930866425, -0.6861692300347974, 0.4627097320815181], [-0.148680987738414, 5.976616056474018, 0.3131065109922077], [0.2544416163191113, 1.0361502197895383, 3.4438674794229662]]) forces = [[-2.82381095e-10 5.42218230e-09 -5.60167162e-10] [ 2.82381095e-10 -5.42218230e-09 5.60167162e-10] [-1.67181005e-09 5.26579335e-09 -2.34935159e-09] [ 1.67181005e-09 -5.26579335e-09 2.34935159e-09] [ 1.48218608e-09 -3.29023527e-09 -2.16961291e-09] [-1.48218608e-09 3.29023527e-09 2.16961291e-09] [ 1.69255815e-09 -4.57058831e-09 4.99392870e-09] [-1.69255815e-09 4.57058831e-09 -4.99392870e-09] [-1.23892954e-09 -1.68260415e-09 2.75109033e-09] [ 1.23892954e-09 1.68260415e-09 -2.75109033e-09] [ 4.60939769e-10 -2.57942484e-09 -3.50612630e-09] [-4.60939769e-10 2.57942484e-09 3.50612630e-09] [ 1.57722800e-09 3.38896795e-10 1.63136079e-09] [-1.57722800e-09 -3.38896795e-10 -1.63136079e-09] [-3.77522313e-09 -7.91902004e-10 4.97151270e-10] [ 3.77522313e-09 7.91902004e-10 -4.97151270e-10]] stress = [-1.41506947e-10 -2.54157897e-10 -2.46015362e-10 -4.94767268e-12 1.83119550e-11 4.35568987e-12] energy per atom = -3.3791415630204313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0