element(s): ['B'] AFLOW prototype label: A_oP28_58_3g2h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0403', '1.1128306', '1.3731722', '0.85200534', '0.22879577', '0.33564542', '0.50803884', '0.67015317', '0.97939715', '0.15280966', '0.59256829', '0.79091291', '0.83940182', '0.71887849', '0.87435176'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'B'] representative atom coordinates = [[0.85200534 0.22879577 0. ] [0.33564542 0.50803884 0. ] [0.67015317 0.97939715 0. ] [0.15280966 0.59256829 0.79091291] [0.83940182 0.71887849 0.87435176]] spacegroup = 58 cell = [[5.0403, 0, 0], [0, 5.609, 0], [0, 0, 6.9212]] ========================================= Step Time Energy fmax BFGS: 0 08:28:58 29.652359 23.704184 BFGS: 1 08:28:59 17.271123 21.668758 BFGS: 2 08:28:59 3.254727 24.677554 BFGS: 3 08:28:59 -12.098746 36.243288 BFGS: 4 08:28:59 -22.378565 27.154085 BFGS: 5 08:28:59 -26.905234 23.759286 BFGS: 6 08:28:59 -30.323157 19.715711 BFGS: 7 08:28:59 -33.643972 18.704760 BFGS: 8 08:29:00 -36.874866 17.211603 BFGS: 9 08:29:00 -39.598490 14.951957 BFGS: 10 08:29:00 -41.786445 13.234222 BFGS: 11 08:29:00 -43.639700 12.071680 BFGS: 12 08:29:01 -45.293713 11.186508 BFGS: 13 08:29:01 -46.816259 10.506005 BFGS: 14 08:29:01 -48.241618 9.970207 BFGS: 15 08:29:02 -49.588077 9.539620 BFGS: 16 08:29:03 -50.866056 9.191366 BFGS: 17 08:29:03 -52.082845 8.914547 BFGS: 18 08:29:04 -53.245339 8.717714 BFGS: 19 08:29:05 -54.360235 8.635114 BFGS: 20 08:29:05 -55.436733 8.708452 BFGS: 21 08:29:06 -56.543019 9.000393 BFGS: 22 08:29:06 -57.752718 9.657965 BFGS: 23 08:29:06 -59.097827 10.718809 BFGS: 24 08:29:07 -60.625374 11.987884 BFGS: 25 08:29:08 -62.452371 13.302190 BFGS: 26 08:29:08 -64.680104 14.188126 BFGS: 27 08:29:09 -67.217550 14.740360 BFGS: 28 08:29:09 -70.240907 15.017278 BFGS: 29 08:29:10 -73.084783 15.386333 BFGS: 30 08:29:10 -75.442135 16.449654 BFGS: 31 08:29:11 -77.486696 17.673901 BFGS: 32 08:29:11 -79.373341 18.812534 BFGS: 33 08:29:12 -81.160429 19.711135 BFGS: 34 08:29:12 -82.853957 20.264479 BFGS: 35 08:29:13 -84.445230 20.401467 BFGS: 36 08:29:13 -85.936549 20.129991 BFGS: 37 08:29:14 -87.341929 19.527367 BFGS: 38 08:29:14 -88.680672 18.703122 BFGS: 39 08:29:15 -89.979458 17.744076 BFGS: 40 08:29:15 -91.238556 16.716434 BFGS: 41 08:29:15 -92.470618 15.711427 BFGS: 42 08:29:15 -93.633493 14.274098 BFGS: 43 08:29:15 -94.789804 13.172125 BFGS: 44 08:29:15 -95.912145 11.904897 BFGS: 45 08:29:15 -97.004741 11.002881 BFGS: 46 08:29:16 -98.039507 9.817619 BFGS: 47 08:29:16 -99.018959 9.084983 BFGS: 48 08:29:16 -99.935945 8.357963 BFGS: 49 08:29:17 -100.810151 8.206370 BFGS: 50 08:29:17 -101.637435 8.069886 BFGS: 51 08:29:18 -102.423809 7.970687 BFGS: 52 08:29:19 -103.168859 7.876896 BFGS: 53 08:29:19 -103.884468 7.811155 BFGS: 54 08:29:20 -104.571531 7.752550 BFGS: 55 08:29:20 -105.240024 7.718026 BFGS: 56 08:29:21 -105.888853 7.694874 BFGS: 57 08:29:21 -106.511667 7.680434 BFGS: 58 08:29:22 -107.122970 7.684799 BFGS: 59 08:29:22 -107.726367 7.699745 BFGS: 60 08:29:23 -108.326955 7.726102 BFGS: 61 08:29:23 -108.927671 7.774797 BFGS: 62 08:29:24 -109.530694 7.838131 BFGS: 63 08:29:24 -110.141263 7.921834 BFGS: 64 08:29:24 -110.762951 8.023125 BFGS: 65 08:29:25 -111.397193 8.139245 BFGS: 66 08:29:26 -112.043130 8.267315 BFGS: 67 08:29:26 -112.672756 8.394732 BFGS: 68 08:29:27 -113.288599 8.506488 BFGS: 69 08:29:27 -113.894088 8.577291 BFGS: 70 08:29:27 -114.486238 8.580708 BFGS: 71 08:29:28 -115.060383 8.515946 BFGS: 72 08:29:28 -115.616352 8.414200 BFGS: 73 08:29:29 -116.159031 8.308843 BFGS: 74 08:29:29 -116.694671 8.216288 BFGS: 75 08:29:30 -117.228315 8.139618 BFGS: 76 08:29:30 -117.763593 8.085099 BFGS: 77 08:29:30 -118.294644 8.189331 BFGS: 78 08:29:31 -118.830525 8.139900 BFGS: 79 08:29:31 -119.376795 8.097545 BFGS: 80 08:29:32 -119.933372 8.062923 BFGS: 81 08:29:32 -120.471321 8.040621 BFGS: 82 08:29:33 -120.985641 8.025834 BFGS: 83 08:29:33 -121.477108 8.017511 BFGS: 84 08:29:34 -121.947472 8.017182 BFGS: 85 08:29:34 -122.397931 8.024289 BFGS: 86 08:29:35 -122.829695 8.035100 BFGS: 87 08:29:35 -123.244210 8.053000 BFGS: 88 08:29:36 -123.642889 8.074009 BFGS: 89 08:29:36 -124.027219 8.102730 BFGS: 90 08:29:37 -124.398493 8.134959 BFGS: 91 08:29:37 -124.758357 8.175755 BFGS: 92 08:29:38 -125.107843 8.087930 BFGS: 93 08:29:38 -125.454445 8.116750 BFGS: 94 08:29:38 -125.790811 8.085114 BFGS: 95 08:29:39 -126.129016 8.094023 BFGS: 96 08:29:39 -126.461891 8.087083 BFGS: 97 08:29:40 -126.782127 8.101084 BFGS: 98 08:29:40 -127.103695 8.187159 BFGS: 99 08:29:41 -127.437153 8.337670 BFGS: 100 08:29:41 -127.808664 8.601232 BFGS: 101 08:29:42 -128.252118 8.982959 BFGS: 102 08:29:43 -128.798696 9.198129 BFGS: 103 08:29:43 -129.317329 8.555262 BFGS: 104 08:29:44 -129.751448 7.636024 BFGS: 105 08:29:44 -130.181549 7.156037 BFGS: 106 08:29:45 -130.613617 6.790479 BFGS: 107 08:29:45 -131.047575 6.645287 BFGS: 108 08:29:46 -131.477864 6.523413 BFGS: 109 08:29:46 -131.905381 6.360666 BFGS: 110 08:29:47 -132.286951 5.875989 BFGS: 111 08:29:47 -132.647360 5.686552 BFGS: 112 08:29:47 -133.003337 5.555445 BFGS: 113 08:29:48 -133.355175 5.680473 BFGS: 114 08:29:48 -133.693141 5.721488 BFGS: 115 08:29:49 -134.015834 5.822369 BFGS: 116 08:29:49 -134.332803 5.776007 BFGS: 117 08:29:50 -134.635336 5.706961 BFGS: 118 08:29:50 -134.934489 5.626934 BFGS: 119 08:29:51 -135.225000 5.549727 BFGS: 120 08:29:52 -135.501939 5.498337 BFGS: 121 08:29:52 -135.780950 5.445544 BFGS: 122 08:29:53 -136.057402 5.396882 BFGS: 123 08:29:53 -136.329770 5.351484 BFGS: 124 08:29:54 -136.593560 5.311623 BFGS: 125 08:29:55 -136.854503 5.277010 BFGS: 126 08:29:55 -137.115219 5.245677 BFGS: 127 08:29:56 -137.367141 5.309427 BFGS: 128 08:29:56 -137.623439 5.291626 BFGS: 129 08:29:57 -137.876703 5.277657 BFGS: 130 08:29:57 -138.128420 5.264032 BFGS: 131 08:29:58 -138.377572 5.252346 BFGS: 132 08:29:59 -138.614609 5.244158 BFGS: 133 08:30:00 -138.850845 5.231275 BFGS: 134 08:30:00 -139.085879 5.229064 BFGS: 135 08:30:01 -139.319512 5.230687 BFGS: 136 08:30:01 -139.555504 5.245571 BFGS: 137 08:30:02 -139.788313 5.285266 BFGS: 138 08:30:02 -140.012556 5.366475 BFGS: 139 08:30:03 -140.236203 5.482448 BFGS: 140 08:30:03 -140.455329 5.558050 BFGS: 141 08:30:04 -140.674914 5.722976 BFGS: 142 08:30:04 -140.901009 5.885135 BFGS: 143 08:30:04 -141.134485 6.031662 BFGS: 144 08:30:05 -141.353784 6.159017 BFGS: 145 08:30:05 -141.586312 6.265555 BFGS: 146 08:30:06 -141.817022 6.353090 BFGS: 147 08:30:06 -142.050767 6.426908 BFGS: 148 08:30:07 -142.289448 6.489770 BFGS: 149 08:30:07 -142.526589 6.543120 BFGS: 150 08:30:07 -142.765429 6.588381 BFGS: 151 08:30:08 -142.986717 6.628997 BFGS: 152 08:30:08 -143.223161 6.663308 BFGS: 153 08:30:09 -143.462271 6.693522 BFGS: 154 08:30:09 -143.685058 6.725787 BFGS: 155 08:30:10 -143.920601 6.747960 BFGS: 156 08:30:10 -144.154200 6.771342 BFGS: 157 08:30:11 -144.393924 6.790452 BFGS: 158 08:30:11 -144.632563 6.809419 BFGS: 159 08:30:12 -144.877963 6.829168 BFGS: 160 08:30:12 -145.116644 6.848650 BFGS: 161 08:30:13 -145.345642 6.871049 BFGS: 162 08:30:13 -145.558394 6.897921 BFGS: 163 08:30:14 -145.790880 6.917998 BFGS: 164 08:30:15 -146.024563 6.891136 BFGS: 165 08:30:15 -146.261578 6.883445 BFGS: 166 08:30:16 -146.488696 6.896851 BFGS: 167 08:30:16 -146.720843 6.908366 BFGS: 168 08:30:17 -146.940898 7.000522 BFGS: 169 08:30:17 -147.164308 7.001537 BFGS: 170 08:30:18 -147.398568 7.007681 BFGS: 171 08:30:18 -147.625654 7.017062 BFGS: 172 08:30:19 -147.857697 7.026749 BFGS: 173 08:30:19 -148.081717 7.038754 BFGS: 174 08:30:20 -148.306541 7.050468 BFGS: 175 08:30:20 -148.536323 7.062013 BFGS: 176 08:30:21 -148.767597 7.072057 BFGS: 177 08:30:21 -149.000107 7.012022 BFGS: 178 08:30:22 -149.223102 7.005574 BFGS: 179 08:30:23 -149.452428 6.999243 BFGS: 180 08:30:23 -149.678980 6.991259 BFGS: 181 08:30:24 -149.914121 6.979565 BFGS: 182 08:30:25 -150.136108 6.966739 BFGS: 183 08:30:25 -150.377813 6.936739 BFGS: 184 08:30:27 -150.619830 6.890274 BFGS: 185 08:30:27 -150.856165 6.967714 BFGS: 186 08:30:28 -151.102286 6.936244 BFGS: 187 08:30:28 -151.348708 6.899210 BFGS: 188 08:30:29 -151.590383 6.831729 BFGS: 189 08:30:30 -151.828924 6.773979 BFGS: 190 08:30:31 -152.069156 6.721103 BFGS: 191 08:30:32 -152.311540 6.684959 BFGS: 192 08:30:32 -152.540740 6.633663 BFGS: 193 08:30:33 -152.779732 6.592447 BFGS: 194 08:30:33 -153.016747 6.556483 BFGS: 195 08:30:34 -153.248730 6.560824 BFGS: 196 08:30:35 -153.487061 6.527787 BFGS: 197 08:30:35 -153.720663 6.516049 BFGS: 198 08:30:36 -153.948688 6.534065 BFGS: 199 08:30:36 -154.168527 6.427332 BFGS: 200 08:30:37 -154.390145 6.589317 BFGS: 201 08:30:37 -154.612359 6.917860 BFGS: 202 08:30:38 -154.813792 7.167765 BFGS: 203 08:30:38 -155.034152 7.398011 BFGS: 204 08:30:39 -155.280033 7.175253 BFGS: 205 08:30:39 -155.544583 7.451909 BFGS: 206 08:30:40 -155.840102 8.145744 BFGS: 207 08:30:40 -156.140488 8.853809 BFGS: 208 08:30:42 -156.526799 9.453671 BFGS: 209 08:30:42 -157.064537 9.905233 BFGS: 210 08:30:43 -157.787257 10.226070 BFGS: 211 08:30:45 -158.593312 10.374131 BFGS: 212 08:30:46 -159.348615 10.414879 BFGS: 213 08:30:47 -160.002775 10.287450 BFGS: 214 08:30:48 -160.583462 10.032678 BFGS: 215 08:30:49 -161.103465 9.647136 BFGS: 216 08:30:50 -161.593312 9.128247 BFGS: 217 08:30:52 -162.065037 8.481812 BFGS: 218 08:30:52 -162.545659 7.784221 BFGS: 219 08:30:53 -163.044739 7.068093 BFGS: 220 08:30:54 -163.586451 6.326779 BFGS: 221 08:30:55 -164.185183 5.932487 BFGS: 222 08:30:56 -164.730491 6.862685 BFGS: 223 08:30:59 -165.201497 7.719429 BFGS: 224 08:31:01 -165.663048 8.443277 BFGS: 225 08:31:02 -166.136479 8.969776 BFGS: 226 08:31:03 -166.562602 9.151802 BFGS: 227 08:31:04 -166.903759 8.998106 BFGS: 228 08:31:05 -167.204852 8.594056 BFGS: 229 08:31:07 -167.492470 7.967474 BFGS: 230 08:31:08 -167.776404 7.098083 BFGS: 231 08:31:09 -168.095281 6.000570 BFGS: 232 08:31:10 -168.404458 5.364044 BFGS: 233 08:31:11 -168.741038 5.437161 BFGS: 234 08:31:12 -169.016330 5.916578 BFGS: 235 08:31:14 -169.240489 6.403429 BFGS: 236 08:31:16 -169.442816 6.304076 BFGS: 237 08:31:17 -169.641101 5.666209 BFGS: 238 08:31:19 -169.804903 5.264873 BFGS: 239 08:31:21 -169.915772 5.454725 BFGS: 240 08:31:23 -170.024721 5.459346 BFGS: 241 08:31:24 -170.141502 5.062708 BFGS: 242 08:31:26 -170.295857 5.165717 BFGS: 243 08:31:27 -170.425423 5.442583 BFGS: 244 08:31:31 -170.550158 5.315242 BFGS: 245 08:31:33 -170.637949 5.019564 BFGS: 246 08:31:36 -170.691648 4.548174 BFGS: 247 08:31:38 -170.755958 4.996141 BFGS: 248 08:31:40 -170.803356 4.583529 BFGS: 249 08:31:42 -170.860968 4.616557 BFGS: 250 08:31:44 -170.936644 4.372367 BFGS: 251 08:31:47 -170.989428 4.629301 BFGS: 252 08:31:49 -171.028913 4.886396 BFGS: 253 08:31:51 -171.060492 5.123368 BFGS: 254 08:31:53 -171.092492 5.324372 BFGS: 255 08:31:55 -171.105188 5.409804 BFGS: 256 08:31:58 -171.129234 5.438033 BFGS: 257 08:32:02 -171.147428 5.358813 BFGS: 258 08:32:04 -171.165956 5.090275 BFGS: 259 08:32:06 -171.182174 4.862410 BFGS: 260 08:32:07 -171.199233 4.687225 BFGS: 261 08:32:08 -171.202541 4.696160 BFGS: 262 08:32:10 -171.212593 4.840623 BFGS: 263 08:32:13 -171.224944 4.883763 BFGS: 264 08:32:15 -171.228422 4.881370 BFGS: 265 08:32:17 -171.231681 5.083255 BFGS: 266 08:32:19 -171.233968 5.069366 BFGS: 267 08:32:21 -171.236232 4.934268 BFGS: 268 08:32:22 -171.236816 4.960823 BFGS: 269 08:32:25 -171.236925 5.113439 BFGS: 270 08:32:28 -171.237329 5.074121 BFGS: 271 08:32:30 -171.237381 4.985414 BFGS: 272 08:32:33 -171.237420 5.065718 BFGS: 273 08:32:36 -171.237466 5.061061 BFGS: 274 08:32:38 -171.237202 4.966547 BFGS: 275 08:32:40 -171.237531 4.987728 BFGS: 276 08:32:42 -171.237216 5.092196 BFGS: 277 08:32:43 -171.237651 5.065016 BFGS: 278 08:32:46 -171.237471 4.964796 BFGS: 279 08:32:48 -171.237860 4.986105 BFGS: 280 08:32:51 -171.237608 5.095236 BFGS: 281 08:32:53 -171.238100 5.070549 BFGS: 282 08:32:56 -171.238163 4.959715 BFGS: 283 08:32:59 -171.238732 4.978580 BFGS: 284 08:33:01 -171.239417 5.121304 BFGS: 285 08:33:04 -171.240824 5.103718 BFGS: 286 08:33:05 -171.259003 4.791588 BFGS: 287 08:33:08 -171.280990 4.699807 BFGS: 288 08:33:10 -171.544717 4.371599 BFGS: 289 08:33:13 -171.911850 4.615312 BFGS: 290 08:33:15 -172.296775 4.652225 BFGS: 291 08:33:17 -172.640338 4.617700 BFGS: 292 08:33:20 -172.980224 4.568191 BFGS: 293 08:33:21 -173.311254 4.497153 BFGS: 294 08:33:23 -173.625946 4.416835 BFGS: 295 08:33:25 -173.926285 4.331331 BFGS: 296 08:33:27 -174.212747 4.242377 BFGS: 297 08:33:29 -174.482049 4.150160 BFGS: 298 08:33:31 -174.735228 4.054047 BFGS: 299 08:33:33 -174.971907 3.955650 BFGS: 300 08:33:34 -175.191984 3.852469 BFGS: 301 08:33:36 -175.400817 3.754319 BFGS: 302 08:33:38 -175.596880 3.654126 BFGS: 303 08:33:40 -175.782498 3.556847 BFGS: 304 08:33:42 -175.956420 3.458415 BFGS: 305 08:33:43 -176.121334 3.363696 BFGS: 306 08:33:45 -176.277300 3.269349 BFGS: 307 08:33:47 -176.424415 3.226804 BFGS: 308 08:33:49 -176.562844 3.239533 BFGS: 309 08:33:51 -176.692980 3.251892 BFGS: 310 08:33:52 -176.817314 3.263817 BFGS: 311 08:33:53 -176.931197 3.201483 BFGS: 312 08:33:56 -177.032039 3.235746 BFGS: 313 08:33:58 -177.132699 3.240946 BFGS: 314 08:34:00 -177.226779 3.249011 BFGS: 315 08:34:02 -177.316561 3.251388 BFGS: 316 08:34:03 -177.400863 3.259530 BFGS: 317 08:34:04 -177.477400 3.305120 BFGS: 318 08:34:05 -177.553724 3.335600 BFGS: 319 08:34:06 -177.623990 3.378538 BFGS: 320 08:34:07 -177.689240 3.412106 BFGS: 321 08:34:09 -177.744317 3.435367 BFGS: 322 08:34:11 -177.801600 3.467055 BFGS: 323 08:34:12 -177.857524 3.495725 BFGS: 324 08:34:14 -177.905973 3.513624 BFGS: 325 08:34:17 -177.955468 3.539648 BFGS: 326 08:34:19 -178.002249 3.557914 BFGS: 327 08:34:21 -178.046035 3.574843 BFGS: 328 08:34:23 -178.087263 3.588066 BFGS: 329 08:34:26 -178.126284 3.596795 BFGS: 330 08:34:29 -178.162784 3.604343 BFGS: 331 08:34:31 -178.196541 3.655751 BFGS: 332 08:34:33 -178.233152 3.542619 BFGS: 333 08:34:35 -178.263456 3.564222 BFGS: 334 08:34:37 -178.287567 3.552025 BFGS: 335 08:34:39 -178.311894 3.569863 BFGS: 336 08:34:43 -178.333791 3.565485 BFGS: 337 08:34:45 -178.353563 3.557649 BFGS: 338 08:34:48 -178.369624 3.550611 BFGS: 339 08:34:51 -178.383541 3.540751 BFGS: 340 08:34:53 -178.396287 3.528988 BFGS: 341 08:34:54 -178.404414 3.515668 BFGS: 342 08:34:57 -178.415097 3.499435 BFGS: 343 08:35:00 -178.419465 3.481056 BFGS: 344 08:35:03 -178.426793 3.470689 BFGS: 345 08:35:05 -178.432524 3.436225 BFGS: 346 08:35:07 -178.421013 3.445026 BFGS: 347 08:35:08 -178.421257 3.413572 BFGS: 348 08:35:10 -178.421652 3.396716 BFGS: 349 08:35:12 -178.421721 3.380818 BFGS: 350 08:35:14 -178.423929 3.375534 BFGS: 351 08:35:16 -178.423944 3.371980 BFGS: 352 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0.014900 BFGS: 9884 10:47:35 -181.083569 0.005396 BFGS: 9885 10:47:36 -181.088491 0.010953 BFGS: 9886 10:47:36 -181.083570 0.004924 BFGS: 9887 10:47:37 -181.083570 0.004625 BFGS: 9888 10:47:37 -181.088485 0.014899 BFGS: 9889 10:47:37 -181.088490 0.011383 BFGS: 9890 10:47:38 -181.083559 0.014944 BFGS: 9891 10:47:39 -181.083567 0.008462 BFGS: 9892 10:47:39 -181.088485 0.014900 BFGS: 9893 10:47:39 -181.083569 0.005396 BFGS: 9894 10:47:39 -181.088491 0.010953 BFGS: 9895 10:47:39 -181.083570 0.004924 BFGS: 9896 10:47:40 -181.083570 0.004625 BFGS: 9897 10:47:40 -181.088485 0.014899 BFGS: 9898 10:47:40 -181.088490 0.011383 BFGS: 9899 10:47:41 -181.083559 0.014944 BFGS: 9900 10:47:41 -181.083567 0.008462 BFGS: 9901 10:47:42 -181.088485 0.014900 BFGS: 9902 10:47:42 -181.083569 0.005396 BFGS: 9903 10:47:43 -181.088491 0.010953 BFGS: 9904 10:47:43 -181.083570 0.004924 BFGS: 9905 10:47:44 -181.083570 0.004625 BFGS: 9906 10:47:44 -181.088485 0.014899 BFGS: 9907 10:47:45 -181.088490 0.011383 BFGS: 9908 10:47:45 -181.083559 0.014944 BFGS: 9909 10:47:46 -181.083567 0.008462 BFGS: 9910 10:47:47 -181.088485 0.014900 BFGS: 9911 10:47:47 -181.083569 0.005396 BFGS: 9912 10:47:48 -181.088491 0.010953 BFGS: 9913 10:47:48 -181.083570 0.004924 BFGS: 9914 10:47:49 -181.083570 0.004625 BFGS: 9915 10:47:49 -181.088485 0.014899 BFGS: 9916 10:47:50 -181.088490 0.011383 BFGS: 9917 10:47:50 -181.083559 0.014944 BFGS: 9918 10:47:50 -181.083567 0.008462 BFGS: 9919 10:47:51 -181.088485 0.014900 BFGS: 9920 10:47:52 -181.083569 0.005396 BFGS: 9921 10:47:52 -181.088491 0.010953 BFGS: 9922 10:47:53 -181.083570 0.004924 BFGS: 9923 10:47:53 -181.083570 0.004625 BFGS: 9924 10:47:53 -181.088485 0.014899 BFGS: 9925 10:47:54 -181.088490 0.011383 BFGS: 9926 10:47:55 -181.083559 0.014944 BFGS: 9927 10:47:55 -181.083567 0.008462 BFGS: 9928 10:47:56 -181.088485 0.014900 BFGS: 9929 10:47:57 -181.083569 0.005396 BFGS: 9930 10:47:57 -181.088491 0.010953 BFGS: 9931 10:47:57 -181.083570 0.004924 BFGS: 9932 10:47:57 -181.083570 0.004625 BFGS: 9933 10:47:58 -181.088485 0.014899 BFGS: 9934 10:47:58 -181.088490 0.011383 BFGS: 9935 10:47:58 -181.083559 0.014944 BFGS: 9936 10:47:59 -181.083567 0.008462 BFGS: 9937 10:48:00 -181.088485 0.014900 BFGS: 9938 10:48:00 -181.083569 0.005396 BFGS: 9939 10:48:01 -181.088491 0.010953 BFGS: 9940 10:48:01 -181.083570 0.004924 BFGS: 9941 10:48:02 -181.083570 0.004625 BFGS: 9942 10:48:02 -181.088485 0.014899 BFGS: 9943 10:48:03 -181.088490 0.011383 BFGS: 9944 10:48:03 -181.083559 0.014944 BFGS: 9945 10:48:04 -181.083567 0.008462 BFGS: 9946 10:48:05 -181.088485 0.014900 BFGS: 9947 10:48:05 -181.083569 0.005396 BFGS: 9948 10:48:06 -181.088491 0.010953 BFGS: 9949 10:48:07 -181.083570 0.004924 BFGS: 9950 10:48:07 -181.083570 0.004625 BFGS: 9951 10:48:08 -181.088485 0.014899 BFGS: 9952 10:48:09 -181.088490 0.011383 BFGS: 9953 10:48:09 -181.083559 0.014944 BFGS: 9954 10:48:10 -181.083567 0.008462 BFGS: 9955 10:48:10 -181.088485 0.014900 BFGS: 9956 10:48:11 -181.083569 0.005396 BFGS: 9957 10:48:12 -181.088491 0.010953 BFGS: 9958 10:48:13 -181.083570 0.004924 BFGS: 9959 10:48:13 -181.083570 0.004625 BFGS: 9960 10:48:14 -181.088485 0.014899 BFGS: 9961 10:48:14 -181.088490 0.011383 BFGS: 9962 10:48:14 -181.083559 0.014944 BFGS: 9963 10:48:15 -181.083567 0.008462 BFGS: 9964 10:48:15 -181.088485 0.014900 BFGS: 9965 10:48:16 -181.083569 0.005396 BFGS: 9966 10:48:17 -181.088491 0.010953 BFGS: 9967 10:48:17 -181.083570 0.004924 BFGS: 9968 10:48:18 -181.083570 0.004625 BFGS: 9969 10:48:18 -181.088485 0.014899 BFGS: 9970 10:48:19 -181.088490 0.011383 BFGS: 9971 10:48:19 -181.083559 0.014944 BFGS: 9972 10:48:20 -181.083567 0.008462 BFGS: 9973 10:48:20 -181.088485 0.014900 BFGS: 9974 10:48:21 -181.083569 0.005396 BFGS: 9975 10:48:22 -181.088491 0.010953 BFGS: 9976 10:48:22 -181.083570 0.004924 BFGS: 9977 10:48:22 -181.083570 0.004625 BFGS: 9978 10:48:23 -181.088485 0.014899 BFGS: 9979 10:48:23 -181.088490 0.011383 BFGS: 9980 10:48:24 -181.083559 0.014944 BFGS: 9981 10:48:25 -181.083567 0.008462 BFGS: 9982 10:48:25 -181.088485 0.014900 BFGS: 9983 10:48:25 -181.083569 0.005396 BFGS: 9984 10:48:26 -181.088491 0.010953 BFGS: 9985 10:48:26 -181.083570 0.004924 BFGS: 9986 10:48:27 -181.083570 0.004625 BFGS: 9987 10:48:27 -181.088485 0.014899 BFGS: 9988 10:48:28 -181.088490 0.011383 BFGS: 9989 10:48:28 -181.083559 0.014944 BFGS: 9990 10:48:29 -181.083567 0.008462 BFGS: 9991 10:48:29 -181.088485 0.014900 BFGS: 9992 10:48:30 -181.083569 0.005396 BFGS: 9993 10:48:30 -181.088491 0.010953 BFGS: 9994 10:48:31 -181.083570 0.004924 BFGS: 9995 10:48:31 -181.083570 0.004625 BFGS: 9996 10:48:32 -181.088485 0.014899 BFGS: 9997 10:48:32 -181.088490 0.011383 BFGS: 9998 10:48:33 -181.083559 0.014944 BFGS: 9999 10:48:34 -181.083567 0.008462 BFGS: 10000 10:48:34 -181.088485 0.014900 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.009312986486603154 eV/Angstrom Maximum stress component: 0.00036356905332323304 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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[8.75412249e-01 2.21926061e-01 4.12315219e-32] [1.24587751e-01 7.78073939e-01 0.00000000e+00] [6.24587751e-01 7.21926061e-01 5.00000000e-01] [3.75412249e-01 2.78073939e-01 5.00000000e-01] [3.31947307e-01 4.88484553e-01 6.00904217e-35] [6.68052693e-01 5.11515447e-01 0.00000000e+00] [1.68052693e-01 9.88484553e-01 5.00000000e-01] [8.31947307e-01 1.15154472e-02 5.00000000e-01] [6.79824893e-01 9.70715623e-01 3.26387165e-34] [3.20175107e-01 2.92843766e-02 0.00000000e+00] [8.20175107e-01 4.70715623e-01 5.00000000e-01] [1.79824893e-01 5.29284377e-01 5.00000000e-01] [1.61469107e-01 6.01826825e-01 8.13854759e-01] [8.38530893e-01 3.98173175e-01 8.13854759e-01] [3.38530893e-01 1.01826825e-01 6.86145241e-01] [6.61469107e-01 8.98173175e-01 6.86145241e-01] [8.38530893e-01 3.98173175e-01 1.86145241e-01] [1.61469107e-01 6.01826825e-01 1.86145241e-01] [6.61469107e-01 8.98173175e-01 3.13854759e-01] [3.38530893e-01 1.01826825e-01 3.13854759e-01] [8.23368476e-01 7.40995605e-01 8.54922634e-01] [1.76631524e-01 2.59004395e-01 8.54922634e-01] [6.76631524e-01 2.40995605e-01 6.45077366e-01] [3.23368476e-01 7.59004395e-01 6.45077366e-01] [1.76631524e-01 2.59004395e-01 1.45077366e-01] [8.23368476e-01 7.40995605e-01 1.45077366e-01] [3.23368476e-01 7.59004395e-01 3.54922634e-01] [6.76631524e-01 2.40995605e-01 3.54922634e-01]] cellpar = Cell([[5.599106984726708, -6.449305167203248e-35, 0.0], [-1.0527070423683316e-34, 6.227446515029305, 0.0], [0.0, 0.0, 9.621571666994848]]) forces = [[ 0.00064238 -0.00310872 0. ] [-0.00064238 0.00310872 0. ] [-0.00064238 -0.00310872 0. ] [ 0.00064238 0.00310872 0. ] [ 0.00297732 -0.00201652 0. ] [-0.00297732 0.00201652 0. ] [-0.00297732 -0.00201652 0. ] [ 0.00297732 0.00201652 0. ] [-0.00020539 -0.00132426 0. ] [ 0.00020539 0.00132426 0. ] [ 0.00020539 -0.00132426 0. ] [-0.00020539 0.00132426 0. ] [ 0.00588769 0.00307187 -0.00931299] [-0.00588769 -0.00307187 -0.00931299] [-0.00588769 0.00307187 0.00931299] [ 0.00588769 -0.00307187 0.00931299] [-0.00588769 -0.00307187 0.00931299] [ 0.00588769 0.00307187 0.00931299] [ 0.00588769 -0.00307187 -0.00931299] [-0.00588769 0.00307187 -0.00931299] [-0.00158147 0.00230791 0.00379863] [ 0.00158147 -0.00230791 0.00379863] [ 0.00158147 0.00230791 -0.00379863] [-0.00158147 -0.00230791 -0.00379863] [ 0.00158147 -0.00230791 -0.00379863] [-0.00158147 0.00230791 -0.00379863] [-0.00158147 -0.00230791 0.00379863] [ 0.00158147 0.00230791 0.00379863]] stress = [-3.39442669e-04 -3.63569053e-04 1.70299736e-05 0.00000000e+00 0.00000000e+00 1.86463844e-39] energy per atom = -6.44418511023113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0