element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_mP32_4_2a_12a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', '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: ['7.1466', '0.7742283', '0.96860045', '95.8058', '0.75192886', '0.10608122', '0.91670524', '0.78234904', '0.59285649', '0.52881146', '0.63407828', '0.42048132', '0.065076607', '0.86805794', '0.41192568', '0.098019401', '0.76200552', '0.49835461', '0.88578987', '0.86757045', '0.098249581', '0.79783963', '0.59343613', '0.061635097', '0.83911678', '0.79720788', '0.96648424', '0.050007097', '0.59970264', '0.87879477', '0.38784425', '0.76334614', '0.98832712', '0.54770072', '0.81949191', '0.90364469', '0.33289045', '0.88707987', '0.61561803', '0.67815999', '0.85900414', '0.47343232', '0.41252627', '0.63390578', '0.49972065', '0.56086589', '0.7530768', '0.37736936', '0.99929385', '0.73792311', '0.85772481', '0.44165066'] 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', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] representative atom coordinates = [[8.3294760e-02 1.0608122e-01 7.5192886e-01] [4.7118854e-01 5.9285649e-01 7.8234904e-01] [9.3492339e-01 4.2048132e-01 6.3407828e-01] [9.0198060e-01 4.1192568e-01 8.6805794e-01] [1.1421013e-01 4.9835461e-01 7.6200552e-01] [2.0216037e-01 9.8249581e-02 8.6757045e-01] [1.6088322e-01 6.1635097e-02 5.9343613e-01] [9.4999290e-01 9.6648424e-01 7.9720788e-01] [6.1215575e-01 8.7879477e-01 5.9970264e-01] [4.5229928e-01 9.8832712e-01 7.6334614e-01] [6.6710955e-01 9.0364469e-01 8.1949191e-01] [3.2184001e-01 6.1561803e-01 8.8707987e-01] [5.8747373e-01 4.7343232e-01 8.5900414e-01] [4.3913411e-01 4.9972065e-01 6.3390578e-01] [7.0615000e-04 3.7736936e-01 7.5307680e-01] [5.5834934e-01 8.5772481e-01 7.3792311e-01]] spacegroup = 4 cell = [[6.9222, 0, 0], [0, 5.5331, 0], [0.72292867008816, 0, 7.1099413287287]] ========================================= Step Time Energy fmax BFGS: 0 16:18:05 -110.732144 5.637334 BFGS: 1 16:18:05 -112.851560 7.427658 BFGS: 2 16:18:05 -110.933119 20.796994 BFGS: 3 16:18:05 -113.603154 3.123103 BFGS: 4 16:18:05 -113.811582 2.146769 BFGS: 5 16:18:06 -113.864451 1.757664 BFGS: 6 16:18:06 -113.911145 1.343472 BFGS: 7 16:18:06 -113.922683 0.513749 BFGS: 8 16:18:06 -113.924838 0.669275 BFGS: 9 16:18:06 -113.931899 0.183593 BFGS: 10 16:18:06 -113.936844 0.252338 BFGS: 11 16:18:07 -113.946044 0.497652 BFGS: 12 16:18:07 -113.958852 0.776473 BFGS: 13 16:18:07 -113.974279 0.475204 BFGS: 14 16:18:07 -113.997062 0.864900 BFGS: 15 16:18:08 -114.006204 0.899812 BFGS: 16 16:18:08 -114.017898 0.787163 BFGS: 17 16:18:08 -114.028596 0.720135 BFGS: 18 16:18:08 -114.040599 0.619176 BFGS: 19 16:18:08 -114.051795 0.524200 BFGS: 20 16:18:08 -114.059731 0.581622 BFGS: 21 16:18:08 -114.079763 0.579967 BFGS: 22 16:18:08 -114.094287 0.550556 BFGS: 23 16:18:08 -114.116266 0.315203 BFGS: 24 16:18:09 -114.123942 0.591569 BFGS: 25 16:18:09 -114.128825 0.627107 BFGS: 26 16:18:09 -114.139891 0.349440 BFGS: 27 16:18:09 -114.146903 0.257800 BFGS: 28 16:18:09 -114.164134 0.218284 BFGS: 29 16:18:10 -114.170296 0.247591 BFGS: 30 16:18:10 -114.172442 0.210221 BFGS: 31 16:18:10 -114.174189 0.162763 BFGS: 32 16:18:10 -114.175909 0.140320 BFGS: 33 16:18:11 -114.178271 0.106894 BFGS: 34 16:18:11 -114.180803 0.089591 BFGS: 35 16:18:11 -114.183805 0.091858 BFGS: 36 16:18:11 -114.186745 0.126812 BFGS: 37 16:18:11 -114.189054 0.103340 BFGS: 38 16:18:12 -114.189639 0.550376 BFGS: 39 16:18:12 -114.192886 0.130067 BFGS: 40 16:18:12 -114.195816 0.096133 BFGS: 41 16:18:12 -114.204673 0.397563 BFGS: 42 16:18:12 -114.211308 0.469357 BFGS: 43 16:18:12 -114.219543 0.563158 BFGS: 44 16:18:12 -114.226261 0.218294 BFGS: 45 16:18:12 -114.229096 0.407906 BFGS: 46 16:18:13 -114.232841 0.192682 BFGS: 47 16:18:13 -114.235730 0.110364 BFGS: 48 16:18:13 -114.238847 0.085989 BFGS: 49 16:18:13 -114.240501 0.184080 BFGS: 50 16:18:14 -114.242213 0.148566 BFGS: 51 16:18:14 -114.245024 0.273640 BFGS: 52 16:18:14 -114.248336 0.139320 BFGS: 53 16:18:14 -114.254245 0.160645 BFGS: 54 16:18:15 -114.257247 0.188504 BFGS: 55 16:18:15 -114.260837 0.327262 BFGS: 56 16:18:15 -114.264579 0.272169 BFGS: 57 16:18:15 -114.271881 0.286991 BFGS: 58 16:18:16 -114.279383 0.238494 BFGS: 59 16:18:16 -114.285721 0.218798 BFGS: 60 16:18:16 -114.287078 0.186051 BFGS: 61 16:18:17 -114.288607 0.157725 BFGS: 62 16:18:17 -114.289420 0.111168 BFGS: 63 16:18:17 -114.290060 0.054056 BFGS: 64 16:18:17 -114.290945 0.078345 BFGS: 65 16:18:17 -114.293661 0.244445 BFGS: 66 16:18:18 -114.296125 0.266892 BFGS: 67 16:18:18 -114.300300 0.223835 BFGS: 68 16:18:18 -114.302819 0.267577 BFGS: 69 16:18:18 -114.303510 0.092595 BFGS: 70 16:18:18 -114.304970 0.146935 BFGS: 71 16:18:18 -114.306266 0.148964 BFGS: 72 16:18:19 -114.307544 0.056045 BFGS: 73 16:18:19 -114.308062 0.053633 BFGS: 74 16:18:19 -114.309202 0.091979 BFGS: 75 16:18:20 -114.310179 0.136486 BFGS: 76 16:18:20 -114.311252 0.107888 BFGS: 77 16:18:20 -114.311984 0.041201 BFGS: 78 16:18:20 -114.312744 0.116436 BFGS: 79 16:18:21 -114.313985 0.229567 BFGS: 80 16:18:21 -114.316089 0.319010 BFGS: 81 16:18:21 -114.318152 0.360024 BFGS: 82 16:18:22 -114.321153 0.358102 BFGS: 83 16:18:22 -114.324364 0.363695 BFGS: 84 16:18:23 -114.328022 0.368541 BFGS: 85 16:18:23 -114.331472 0.305464 BFGS: 86 16:18:24 -114.335156 0.183965 BFGS: 87 16:18:24 -114.336781 0.113459 BFGS: 88 16:18:24 -114.337860 0.116995 BFGS: 89 16:18:25 -114.340231 0.178095 BFGS: 90 16:18:25 -114.345715 0.258945 BFGS: 91 16:18:26 -114.349970 0.279987 BFGS: 92 16:18:26 -114.353744 0.289553 BFGS: 93 16:18:26 -114.357313 0.269879 BFGS: 94 16:18:26 -114.360695 0.256139 BFGS: 95 16:18:27 -114.363833 0.227058 BFGS: 96 16:18:27 -114.366386 0.204411 BFGS: 97 16:18:28 -114.369301 0.162469 BFGS: 98 16:18:28 -114.371778 0.140774 BFGS: 99 16:18:28 -114.374296 0.102864 BFGS: 100 16:18:29 -114.376588 0.113398 BFGS: 101 16:18:29 -114.378801 0.071154 BFGS: 102 16:18:30 -114.380862 0.143487 BFGS: 103 16:18:30 -114.382677 0.079559 BFGS: 104 16:18:30 -114.384681 0.143909 BFGS: 105 16:18:31 -114.386633 0.110569 BFGS: 106 16:18:31 -114.388119 0.128206 BFGS: 107 16:18:32 -114.390192 0.086159 BFGS: 108 16:18:32 -114.391645 0.173023 BFGS: 109 16:18:33 -114.392561 0.169836 BFGS: 110 16:18:33 -114.393287 0.095688 BFGS: 111 16:18:33 -114.394427 0.075328 BFGS: 112 16:18:33 -114.395471 0.123478 BFGS: 113 16:18:33 -114.396729 0.058088 BFGS: 114 16:18:33 -114.397634 0.059098 BFGS: 115 16:18:34 -114.398442 0.107172 BFGS: 116 16:18:34 -114.399273 0.119020 BFGS: 117 16:18:34 -114.399986 0.121197 BFGS: 118 16:18:35 -114.400500 0.079267 BFGS: 119 16:18:35 -114.401058 0.044937 BFGS: 120 16:18:35 -114.401427 0.040508 BFGS: 121 16:18:36 -114.402051 0.040285 BFGS: 122 16:18:36 -114.402686 0.049373 BFGS: 123 16:18:37 -114.403560 0.079516 BFGS: 124 16:18:37 -114.404615 0.115318 BFGS: 125 16:18:37 -114.405891 0.099938 BFGS: 126 16:18:38 -114.407136 0.124612 BFGS: 127 16:18:38 -114.408073 0.058865 BFGS: 128 16:18:39 -114.408823 0.167054 BFGS: 129 16:18:39 -114.409606 0.098426 BFGS: 130 16:18:40 -114.410490 0.077653 BFGS: 131 16:18:40 -114.411134 0.064724 BFGS: 132 16:18:40 -114.411936 0.066800 BFGS: 133 16:18:41 -114.412478 0.051721 BFGS: 134 16:18:41 -114.413196 0.048981 BFGS: 135 16:18:42 -114.413828 0.073260 BFGS: 136 16:18:42 -114.414463 0.109765 BFGS: 137 16:18:42 -114.415233 0.136872 BFGS: 138 16:18:43 -114.416133 0.134692 BFGS: 139 16:18:43 -114.417998 0.102712 BFGS: 140 16:18:44 -114.419653 0.129148 BFGS: 141 16:18:44 -114.421374 0.106061 BFGS: 142 16:18:45 -114.422485 0.157210 BFGS: 143 16:18:45 -114.423216 0.107554 BFGS: 144 16:18:45 -114.423715 0.054099 BFGS: 145 16:18:46 -114.424604 0.100639 BFGS: 146 16:18:46 -114.425643 0.094498 BFGS: 147 16:18:47 -114.426976 0.109100 BFGS: 148 16:18:47 -114.428630 0.127886 BFGS: 149 16:18:47 -114.430079 0.141974 BFGS: 150 16:18:48 -114.431752 0.143852 BFGS: 151 16:18:48 -114.433265 0.134016 BFGS: 152 16:18:48 -114.434909 0.136523 BFGS: 153 16:18:49 -114.436243 0.131396 BFGS: 154 16:18:49 -114.437825 0.146906 BFGS: 155 16:18:49 -114.438943 0.161065 BFGS: 156 16:18:50 -114.440353 0.098284 BFGS: 157 16:18:50 -114.441243 0.127067 BFGS: 158 16:18:51 -114.442464 0.108788 BFGS: 159 16:18:51 -114.443694 0.119955 BFGS: 160 16:18:52 -114.445286 0.184252 BFGS: 161 16:18:52 -114.446287 0.158231 BFGS: 162 16:18:53 -114.447998 0.290067 BFGS: 163 16:18:53 -114.449633 0.328558 BFGS: 164 16:18:54 -114.452304 0.208112 BFGS: 165 16:18:54 -114.455478 0.248986 BFGS: 166 16:18:55 -114.461728 0.148502 BFGS: 167 16:18:55 -114.465297 0.286505 BFGS: 168 16:18:56 -114.468296 0.227453 BFGS: 169 16:18:56 -114.471623 0.339791 BFGS: 170 16:18:57 -114.475371 0.358646 BFGS: 171 16:18:57 -114.481503 0.139983 BFGS: 172 16:18:57 -114.483515 0.134925 BFGS: 173 16:18:58 -114.484721 0.269470 BFGS: 174 16:18:58 -114.486427 0.208524 BFGS: 175 16:18:59 -114.488118 0.269873 BFGS: 176 16:18:59 -114.489898 0.169855 BFGS: 177 16:18:59 -114.492229 0.194275 BFGS: 178 16:19:00 -114.494377 0.225818 BFGS: 179 16:19:00 -114.499462 0.214198 BFGS: 180 16:19:01 -114.505496 0.285379 BFGS: 181 16:19:01 -114.512085 0.349465 BFGS: 182 16:19:01 -114.517011 0.346576 BFGS: 183 16:19:02 -114.520562 0.159226 BFGS: 184 16:19:02 -114.523985 0.362459 BFGS: 185 16:19:03 -114.530638 0.555121 BFGS: 186 16:19:03 -114.537461 0.821267 BFGS: 187 16:19:04 -114.546002 1.142933 BFGS: 188 16:19:04 -114.558078 1.439584 BFGS: 189 16:19:05 -114.577305 1.704643 BFGS: 190 16:19:05 -114.604822 1.823429 BFGS: 191 16:19:06 -114.636679 1.778435 BFGS: 192 16:19:06 -114.662025 2.018960 BFGS: 193 16:19:07 -114.718402 1.890669 BFGS: 194 16:19:07 -114.772421 2.004737 BFGS: 195 16:19:08 -114.844744 2.023375 BFGS: 196 16:19:09 -114.913623 1.998070 BFGS: 197 16:19:09 -114.992208 1.919599 BFGS: 198 16:19:10 -115.048471 1.969391 BFGS: 199 16:19:10 -115.142183 1.766096 BFGS: 200 16:19:11 -115.184951 1.834636 BFGS: 201 16:19:12 -115.258332 1.611462 BFGS: 202 16:19:12 -115.318804 1.547621 BFGS: 203 16:19:12 -115.392473 1.409104 BFGS: 204 16:19:13 -115.455607 1.455331 BFGS: 205 16:19:13 -115.518015 1.273596 BFGS: 206 16:19:14 -115.587285 1.019403 BFGS: 207 16:19:14 -115.634136 0.819305 BFGS: 208 16:19:15 -115.669094 0.781304 BFGS: 209 16:19:15 -115.715241 0.528393 BFGS: 210 16:19:15 -115.738824 0.506440 BFGS: 211 16:19:16 -115.763192 0.414938 BFGS: 212 16:19:16 -115.785245 0.371240 BFGS: 213 16:19:16 -115.803257 0.317029 BFGS: 214 16:19:17 -115.818791 0.344190 BFGS: 215 16:19:18 -115.832858 0.282316 BFGS: 216 16:19:18 -115.845820 0.280460 BFGS: 217 16:19:18 -115.857362 0.343592 BFGS: 218 16:19:19 -115.867978 0.416411 BFGS: 219 16:19:20 -115.879631 0.444304 BFGS: 220 16:19:21 -115.889558 0.488306 BFGS: 221 16:19:21 -115.900595 0.519592 BFGS: 222 16:19:22 -115.911297 0.534278 BFGS: 223 16:19:22 -115.922997 0.544191 BFGS: 224 16:19:23 -115.934549 0.538339 BFGS: 225 16:19:23 -115.947048 0.521385 BFGS: 226 16:19:24 -115.959216 0.496287 BFGS: 227 16:19:24 -115.971873 0.462807 BFGS: 228 16:19:25 -115.984507 0.425181 BFGS: 229 16:19:25 -115.998001 0.422018 BFGS: 230 16:19:26 -116.012173 0.406193 BFGS: 231 16:19:26 -116.027264 0.394119 BFGS: 232 16:19:27 -116.036173 0.578588 BFGS: 233 16:19:27 -116.048772 0.405247 BFGS: 234 16:19:27 -116.058077 0.335063 BFGS: 235 16:19:28 -116.067607 0.292858 BFGS: 236 16:19:28 -116.076514 0.357214 BFGS: 237 16:19:29 -116.084093 0.380939 BFGS: 238 16:19:29 -116.093516 0.403659 BFGS: 239 16:19:29 -116.101655 0.317778 BFGS: 240 16:19:30 -116.108627 0.243561 BFGS: 241 16:19:30 -116.114566 0.177525 BFGS: 242 16:19:31 -116.120220 0.197616 BFGS: 243 16:19:32 -116.124542 0.227272 BFGS: 244 16:19:32 -116.128356 0.209367 BFGS: 245 16:19:32 -116.131807 0.221150 BFGS: 246 16:19:33 -116.135819 0.344792 BFGS: 247 16:19:33 -116.139949 0.167141 BFGS: 248 16:19:34 -116.143738 0.377377 BFGS: 249 16:19:34 -116.145939 0.237710 BFGS: 250 16:19:34 -116.148263 0.140035 BFGS: 251 16:19:35 -116.151038 0.158086 BFGS: 252 16:19:35 -116.155739 0.205476 BFGS: 253 16:19:36 -116.160938 0.236434 BFGS: 254 16:19:36 -116.165731 0.173762 BFGS: 255 16:19:36 -116.168469 0.147511 BFGS: 256 16:19:37 -116.170448 0.137834 BFGS: 257 16:19:37 -116.173756 0.190916 BFGS: 258 16:19:38 -116.177486 0.213122 BFGS: 259 16:19:38 -116.180502 0.113080 BFGS: 260 16:19:39 -116.182154 0.051965 BFGS: 261 16:19:39 -116.182941 0.056926 BFGS: 262 16:19:39 -116.183603 0.081952 BFGS: 263 16:19:40 -116.184214 0.067666 BFGS: 264 16:19:40 -116.184787 0.038514 BFGS: 265 16:19:41 -116.185307 0.068132 BFGS: 266 16:19:41 -116.185937 0.073641 BFGS: 267 16:19:42 -116.186657 0.064369 BFGS: 268 16:19:42 -116.187567 0.077681 BFGS: 269 16:19:43 -116.188319 0.071558 BFGS: 270 16:19:43 -116.189067 0.079567 BFGS: 271 16:19:43 -116.189698 0.086042 BFGS: 272 16:19:44 -116.190304 0.077782 BFGS: 273 16:19:44 -116.190868 0.066856 BFGS: 274 16:19:45 -116.191484 0.068898 BFGS: 275 16:19:45 -116.192006 0.070380 BFGS: 276 16:19:46 -116.193020 0.080710 BFGS: 277 16:19:46 -116.193964 0.092063 BFGS: 278 16:19:47 -116.195307 0.094209 BFGS: 279 16:19:47 -116.196323 0.100043 BFGS: 280 16:19:47 -116.197192 0.087268 BFGS: 281 16:19:48 -116.198016 0.051014 BFGS: 282 16:19:48 -116.198918 0.101529 BFGS: 283 16:19:49 -116.199532 0.090365 BFGS: 284 16:19:49 -116.200069 0.119948 BFGS: 285 16:19:50 -116.200576 0.046329 BFGS: 286 16:19:50 -116.200876 0.042296 BFGS: 287 16:19:50 -116.201331 0.048602 BFGS: 288 16:19:51 -116.201703 0.057862 BFGS: 289 16:19:51 -116.202218 0.064648 BFGS: 290 16:19:52 -116.203269 0.086082 BFGS: 291 16:19:52 -116.204620 0.187212 BFGS: 292 16:19:52 -116.205958 0.124689 BFGS: 293 16:19:53 -116.208554 0.152757 BFGS: 294 16:19:53 -116.210473 0.101459 BFGS: 295 16:19:53 -116.213459 0.089297 BFGS: 296 16:19:54 -116.215235 0.096624 BFGS: 297 16:19:54 -116.217324 0.050754 BFGS: 298 16:19:55 -116.218332 0.119157 BFGS: 299 16:19:55 -116.219302 0.076749 BFGS: 300 16:19:55 -116.220042 0.117850 BFGS: 301 16:19:56 -116.220865 0.121707 BFGS: 302 16:19:56 -116.221483 0.144689 BFGS: 303 16:19:56 -116.222124 0.076022 BFGS: 304 16:19:57 -116.222816 0.074547 BFGS: 305 16:19:57 -116.223431 0.120696 BFGS: 306 16:19:57 -116.224121 0.085533 BFGS: 307 16:19:58 -116.224789 0.064149 BFGS: 308 16:19:58 -116.225632 0.080296 BFGS: 309 16:19:58 -116.226231 0.086909 BFGS: 310 16:19:59 -116.227169 0.216718 BFGS: 311 16:19:59 -116.228152 0.076786 BFGS: 312 16:20:00 -116.228902 0.042622 BFGS: 313 16:20:00 -116.229262 0.038311 BFGS: 314 16:20:00 -116.229661 0.065834 BFGS: 315 16:20:00 -116.230221 0.104720 BFGS: 316 16:20:01 -116.231091 0.124530 BFGS: 317 16:20:01 -116.232344 0.123514 BFGS: 318 16:20:01 -116.233816 0.079207 BFGS: 319 16:20:02 -116.235112 0.120982 BFGS: 320 16:20:02 -116.235880 0.181996 BFGS: 321 16:20:03 -116.236791 0.082712 BFGS: 322 16:20:03 -116.237680 0.083906 BFGS: 323 16:20:03 -116.238865 0.073045 BFGS: 324 16:20:04 -116.239759 0.098173 BFGS: 325 16:20:04 -116.240811 0.179343 BFGS: 326 16:20:05 -116.241767 0.172755 BFGS: 327 16:20:05 -116.242927 0.104413 BFGS: 328 16:20:06 -116.243963 0.062557 BFGS: 329 16:20:06 -116.244362 0.063321 BFGS: 330 16:20:07 -116.244674 0.055932 BFGS: 331 16:20:07 -116.244844 0.062748 BFGS: 332 16:20:07 -116.245102 0.060599 BFGS: 333 16:20:08 -116.245418 0.050430 BFGS: 334 16:20:08 -116.245851 0.051286 BFGS: 335 16:20:09 -116.246104 0.066831 BFGS: 336 16:20:09 -116.246364 0.057215 BFGS: 337 16:20:09 -116.246483 0.054264 BFGS: 338 16:20:10 -116.246634 0.041212 BFGS: 339 16:20:10 -116.246817 0.036012 BFGS: 340 16:20:10 -116.246992 0.039101 BFGS: 341 16:20:11 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-116.769730 0.132833 BFGS: 567 16:21:32 -116.770226 0.136874 BFGS: 568 16:21:32 -116.770697 0.118944 BFGS: 569 16:21:32 -116.771131 0.124552 BFGS: 570 16:21:33 -116.771570 0.104795 BFGS: 571 16:21:33 -116.771919 0.098439 BFGS: 572 16:21:34 -116.772308 0.090977 BFGS: 573 16:21:34 -116.772625 0.073999 BFGS: 574 16:21:34 -116.772971 0.052891 BFGS: 575 16:21:35 -116.773194 0.074745 BFGS: 576 16:21:35 -116.773440 0.054324 BFGS: 577 16:21:35 -116.773610 0.040911 BFGS: 578 16:21:36 -116.773786 0.039931 BFGS: 579 16:21:36 -116.773925 0.055300 BFGS: 580 16:21:37 -116.774028 0.032874 BFGS: 581 16:21:37 -116.774164 0.027345 BFGS: 582 16:21:37 -116.774409 0.031536 BFGS: 583 16:21:38 -116.774635 0.035586 BFGS: 584 16:21:38 -116.774863 0.042663 BFGS: 585 16:21:39 -116.775124 0.073632 BFGS: 586 16:21:39 -116.775312 0.049388 BFGS: 587 16:21:39 -116.775515 0.111638 BFGS: 588 16:21:40 -116.775838 0.053454 BFGS: 589 16:21:40 -116.776207 0.074936 BFGS: 590 16:21:40 -116.776660 0.042833 BFGS: 591 16:21:40 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-116.780779 0.010931 BFGS: 617 16:21:46 -116.780784 0.009299 BFGS: 618 16:21:47 -116.780787 0.006299 BFGS: 619 16:21:47 -116.780789 0.003737 BFGS: 620 16:21:47 -116.780790 0.003427 BFGS: 621 16:21:48 -116.780793 0.006352 BFGS: 622 16:21:48 -116.780794 0.004208 BFGS: 623 16:21:48 -116.780796 0.003860 BFGS: 624 16:21:48 -116.780799 0.004649 BFGS: 625 16:21:49 -116.780804 0.005915 BFGS: 626 16:21:49 -116.780810 0.006427 BFGS: 627 16:21:49 -116.780818 0.004962 BFGS: 628 16:21:50 -116.780828 0.006133 BFGS: 629 16:21:50 -116.780843 0.012315 BFGS: 630 16:21:50 -116.780859 0.009911 BFGS: 631 16:21:50 -116.780888 0.012398 BFGS: 632 16:21:50 -116.780932 0.015016 BFGS: 633 16:21:51 -116.780983 0.020779 BFGS: 634 16:21:51 -116.781038 0.041297 BFGS: 635 16:21:51 -116.781128 0.073607 BFGS: 636 16:21:51 -116.781205 0.072789 BFGS: 637 16:21:52 -116.781325 0.061283 BFGS: 638 16:21:52 -116.781396 0.008886 BFGS: 639 16:21:52 -116.781398 0.008536 BFGS: 640 16:21:53 -116.781398 0.007935 BFGS: 641 16:21:53 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-116.781769 0.009646 BFGS: 667 16:22:01 -116.781790 0.014966 BFGS: 668 16:22:01 -116.781825 0.021275 BFGS: 669 16:22:02 -116.781855 0.024552 BFGS: 670 16:22:02 -116.781876 0.021127 BFGS: 671 16:22:02 -116.781880 0.027222 BFGS: 672 16:22:03 -116.781891 0.009158 BFGS: 673 16:22:03 -116.781908 0.004889 BFGS: 674 16:22:03 -116.781912 0.002460 BFGS: 675 16:22:04 -116.781914 0.001498 BFGS: 676 16:22:04 -116.781915 0.002623 BFGS: 677 16:22:04 -116.781916 0.001934 BFGS: 678 16:22:05 -116.781916 0.000771 BFGS: 679 16:22:05 -116.781916 0.000408 BFGS: 680 16:22:05 -116.781916 0.000381 BFGS: 681 16:22:06 -116.781916 0.000214 BFGS: 682 16:22:06 -116.781916 0.000074 BFGS: 683 16:22:06 -116.781916 0.000053 BFGS: 684 16:22:07 -116.781916 0.000046 BFGS: 685 16:22:07 -116.781916 0.000021 BFGS: 686 16:22:07 -116.781916 0.000006 BFGS: 687 16:22:07 -116.781916 0.000003 BFGS: 688 16:22:08 -116.781916 0.000002 BFGS: 689 16:22:08 -116.781916 0.000000 BFGS: 690 16:22:08 -116.781916 0.000000 BFGS: 691 16:22:08 -116.781916 0.000000 BFGS: 692 16:22:09 -116.781916 0.000000 BFGS: 693 16:22:09 -116.781916 0.000000 BFGS: 694 16:22:09 -116.781916 0.000000 BFGS: 695 16:22:09 -116.781916 0.000000 Minimization converged after 695 steps. Maximum force component: 4.748163780308511e-09 eV/Angstrom Maximum stress component: 5.080853014002045e-11 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.04044881 0.2430657 0.80171014] [0.95955119 0.7430657 0.19828986] [0.48923777 0.70833911 0.71739696] [0.51076223 0.20833911 0.28260304] [0.8807417 0.08360021 0.55545588] [0.1192583 0.58360021 0.44454412] [0.82351908 0.3577267 0.60091725] [0.17648092 0.8577267 0.39908275] [0.01855022 0.28928233 0.45205901] [0.98144978 0.78928233 0.54794099] [0.11211747 0.4592977 0.78669456] [0.88788253 0.9592977 0.21330544] [0.1584419 0.06540209 0.75128554] [0.8415581 0.56540209 0.24871446] [0.8969625 0.20609797 0.95820648] [0.1030375 0.70609797 0.04179352] [0.81457905 0.6189617 0.70787852] [0.18542095 0.1189617 0.29212148] [0.78405088 0.89853297 0.73352783] [0.21594912 0.39853297 0.26647217] [0.71481253 0.72607352 0.92706989] [0.28518747 0.22607352 0.07293011] [0.39925678 0.88820784 0.82330081] [0.60074322 0.38820784 0.17669919] [0.43979789 0.492897 0.78820989] [0.56020211 0.992897 0.21179011] [0.53231433 0.73078113 0.52094372] [0.46768567 0.23078113 0.47905628] [0.9338234 0.24263483 0.59184807] [0.0661766 0.74263483 0.40815193] [0.71245698 0.73979917 0.7761867 ] [0.28754302 0.23979917 0.2238133 ]] cellpar = Cell([[6.922101223426653, 3.5531678567868516e-17, 0.6384138541976355], [2.7113864950882933e-17, 5.124727168510113, -1.3635495677197687e-18], [1.2425888864154835, 3.011902475491889e-18, 6.237916859727388]]) forces = [[-4.80133241e-10 1.61867975e-09 -4.15020237e-09] [ 4.80133241e-10 1.61867975e-09 4.15020237e-09] [ 8.20104148e-10 -3.90968320e-11 1.20417223e-09] [-8.20104148e-10 -3.90968320e-11 -1.20417223e-09] [ 5.31840396e-11 -3.10617072e-09 1.09124702e-10] [-5.31840396e-11 -3.10617072e-09 -1.09124702e-10] [-2.07427995e-09 2.37460296e-09 1.43663944e-09] [ 2.07427995e-09 2.37460296e-09 -1.43663944e-09] [ 2.04290516e-09 1.94111948e-09 -2.99735734e-09] [-2.04290516e-09 1.94111948e-09 2.99735734e-09] [-9.46833422e-10 -2.62084033e-09 1.30161918e-10] [ 9.46833422e-10 -2.62084033e-09 -1.30161918e-10] [-1.86642484e-09 1.40750283e-09 1.05261684e-09] [ 1.86642484e-09 1.40750283e-09 -1.05261684e-09] [ 2.00254067e-10 -6.77023095e-10 7.35876789e-10] [-2.00254067e-10 -6.77023095e-10 -7.35876789e-10] [ 3.71417655e-11 -9.08883238e-10 5.50799646e-10] [-3.71417655e-11 -9.08883238e-10 -5.50799646e-10] [-2.63807734e-10 -3.87036746e-10 2.66127579e-09] [ 2.63807734e-10 -3.87036746e-10 -2.66127579e-09] [ 7.87329354e-10 1.88150741e-09 -2.93627755e-09] [-7.87329354e-10 1.88150741e-09 2.93627755e-09] [ 2.05270317e-10 -3.99099522e-10 -5.02834937e-10] [-2.05270317e-10 -3.99099522e-10 5.02834937e-10] [ 4.79719592e-11 1.62674548e-09 -1.43359289e-09] [-4.79719592e-11 1.62674548e-09 1.43359289e-09] [-4.15758978e-10 -7.64680670e-10 1.36865026e-09] [ 4.15758978e-10 -7.64680670e-10 -1.36865026e-09] [ 3.36956821e-09 -8.10636294e-10 4.74816378e-09] [-3.36956821e-09 -8.10636294e-10 -4.74816378e-09] [-1.85465755e-09 -1.13667372e-09 -6.94036860e-10] [ 1.85465755e-09 -1.13667372e-09 6.94036860e-10]] stress = [ 2.92719521e-11 3.90375707e-11 5.08085301e-11 -2.40215951e-28 3.46237425e-11 -7.34933192e-29] energy per atom = -3.6355149928944197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0