element(s): ['B', 'H'] AFLOW prototype label: A2B5_mP56_14_4e_10e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2133', '1.3921071', '0.88480783', '94.8424', '0.75131996', '0.43358361', '0.86495794', '0.90536336', '0.34209043', '0.88559264', '0.72551034', '0.31625122', '0.95840092', '0.71373558', '0.43487685', '0.08321064', '0.67110175', '0.45178172', '0.74624691', '0.88344548', '0.44679013', '0.8358573', '0.93239216', '0.29781624', '0.7626213', '0.0049643249', '0.36047601', '0.98653235', '0.84320119', '0.26465652', '0.98095215', '0.62956556', '0.26341894', '0.89689566', '0.71498923', '0.3262991', '0.11182839', '0.59417315', '0.46150643', '0.11200627', '0.81371482', '0.45365691', '0.18346432', '0.754729', '0.50861258', '0.96674366'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.24868004 0.43358361 0.3837221 ] [0.09463664 0.34209043 0.209044 ] [0.27448966 0.31625122 0.31608874] [0.28626442 0.43487685 0.20305378] [0.32889825 0.45178172 0.58265134] [0.11655452 0.44679013 0.28069722] [0.06760784 0.29781624 0.30498654] [0.99503568 0.36047601 0.00850333] [0.15679881 0.26465652 0.17584666] [0.37043444 0.26341894 0.47353878] [0.28501077 0.3262991 0.17318238] [0.40582685 0.46150643 0.29382058] [0.18628518 0.45365691 0.00282086] [0.245271 0.50861258 0.27852734]] spacegroup = 14 cell = [[12.807, 0, 0], [0, 12.8259, 0], [-5.6840038865315, 0, 5.8435608851021]] ========================================= Step Time Energy fmax BFGS: 0 15:26:46 -150.028143 7.833558 BFGS: 1 15:26:46 -158.977583 5.906647 BFGS: 2 15:26:46 -164.930343 5.344448 BFGS: 3 15:26:46 -169.697599 4.856924 BFGS: 4 15:26:46 -174.163947 4.622088 BFGS: 5 15:26:46 -178.311446 4.738399 BFGS: 6 15:26:46 -182.453690 4.706010 BFGS: 7 15:26:47 -185.274423 9.450267 BFGS: 8 15:26:47 -185.211234 7.683596 BFGS: 9 15:26:47 -188.430128 4.750327 BFGS: 10 15:26:47 -188.725945 9.775941 BFGS: 11 15:26:47 -189.331384 8.536344 BFGS: 12 15:26:47 -190.374829 5.978450 BFGS: 13 15:26:47 -190.301668 9.867309 BFGS: 14 15:26:47 -191.304369 3.914484 BFGS: 15 15:26:47 -191.748793 4.730198 BFGS: 16 15:26:47 -192.358331 5.283492 BFGS: 17 15:26:47 -192.931630 6.348911 BFGS: 18 15:26:47 -193.136273 6.062842 BFGS: 19 15:26:47 -193.506807 3.585269 BFGS: 20 15:26:47 -193.528406 4.655989 BFGS: 21 15:26:47 -193.787315 3.299808 BFGS: 22 15:26:47 -193.884701 2.271873 BFGS: 23 15:26:47 -194.008156 1.373576 BFGS: 24 15:26:47 -194.133527 1.078957 BFGS: 25 15:26:48 -194.205507 1.297987 BFGS: 26 15:26:48 -194.262376 1.033871 BFGS: 27 15:26:48 -194.324961 0.511726 BFGS: 28 15:26:48 -194.355590 0.343163 BFGS: 29 15:26:48 -194.364783 0.257858 BFGS: 30 15:26:48 -194.373138 0.130676 BFGS: 31 15:26:48 -194.377722 0.149339 BFGS: 32 15:26:48 -194.386637 0.227246 BFGS: 33 15:26:48 -194.392241 0.292557 BFGS: 34 15:26:48 -194.396438 0.197967 BFGS: 35 15:26:48 -194.399820 0.124721 BFGS: 36 15:26:48 -194.403519 0.177735 BFGS: 37 15:26:48 -194.408058 0.171468 BFGS: 38 15:26:48 -194.413190 0.208109 BFGS: 39 15:26:48 -194.420227 0.224694 BFGS: 40 15:26:48 -194.426532 0.210654 BFGS: 41 15:26:48 -194.430181 0.176344 BFGS: 42 15:26:48 -194.431322 0.169377 BFGS: 43 15:26:48 -194.432040 0.148190 BFGS: 44 15:26:48 -194.432836 0.109672 BFGS: 45 15:26:48 -194.433615 0.070077 BFGS: 46 15:26:49 -194.434224 0.063423 BFGS: 47 15:26:49 -194.434660 0.071709 BFGS: 48 15:26:49 -194.435067 0.075517 BFGS: 49 15:26:49 -194.435544 0.066356 BFGS: 50 15:26:49 -194.436072 0.043118 BFGS: 51 15:26:49 -194.436571 0.040693 BFGS: 52 15:26:49 -194.437007 0.070236 BFGS: 53 15:26:49 -194.437448 0.083500 BFGS: 54 15:26:49 -194.438028 0.083505 BFGS: 55 15:26:49 -194.438941 0.102963 BFGS: 56 15:26:49 -194.440352 0.143666 BFGS: 57 15:26:49 -194.442105 0.189123 BFGS: 58 15:26:49 -194.443586 0.216000 BFGS: 59 15:26:49 -194.444451 0.224195 BFGS: 60 15:26:49 -194.445074 0.209935 BFGS: 61 15:26:49 -194.445657 0.215404 BFGS: 62 15:26:49 -194.446735 0.185543 BFGS: 63 15:26:50 -194.447986 0.133477 BFGS: 64 15:26:50 -194.449800 0.084543 BFGS: 65 15:26:50 -194.451899 0.148969 BFGS: 66 15:26:50 -194.453810 0.188406 BFGS: 67 15:26:50 -194.454697 0.156512 BFGS: 68 15:26:50 -194.455021 0.140149 BFGS: 69 15:26:50 -194.455237 0.113636 BFGS: 70 15:26:50 -194.455459 0.082293 BFGS: 71 15:26:50 -194.455715 0.052384 BFGS: 72 15:26:50 -194.456012 0.032566 BFGS: 73 15:26:50 -194.456308 0.031197 BFGS: 74 15:26:50 -194.456541 0.025913 BFGS: 75 15:26:50 -194.456693 0.018273 BFGS: 76 15:26:51 -194.456815 0.020228 BFGS: 77 15:26:51 -194.456949 0.024488 BFGS: 78 15:26:51 -194.457075 0.025762 BFGS: 79 15:26:51 -194.457155 0.019773 BFGS: 80 15:26:51 -194.457197 0.027992 BFGS: 81 15:26:51 -194.457235 0.033498 BFGS: 82 15:26:51 -194.457300 0.040271 BFGS: 83 15:26:51 -194.457417 0.048654 BFGS: 84 15:26:51 -194.457591 0.056083 BFGS: 85 15:26:51 -194.457778 0.057491 BFGS: 86 15:26:51 -194.457946 0.052307 BFGS: 87 15:26:51 -194.458132 0.058055 BFGS: 88 15:26:52 -194.458435 0.058611 BFGS: 89 15:26:52 -194.458948 0.051370 BFGS: 90 15:26:52 -194.459624 0.079297 BFGS: 91 15:26:52 -194.460243 0.105897 BFGS: 92 15:26:52 -194.460595 0.114384 BFGS: 93 15:26:52 -194.460867 0.104359 BFGS: 94 15:26:52 -194.460990 0.067146 BFGS: 95 15:26:52 -194.461274 0.075079 BFGS: 96 15:26:52 -194.462161 0.072780 BFGS: 97 15:26:52 -194.462329 0.061297 BFGS: 98 15:26:52 -194.462338 0.032821 BFGS: 99 15:26:52 -194.462467 0.055320 BFGS: 100 15:26:53 -194.462545 0.041120 BFGS: 101 15:26:53 -194.462527 0.048300 BFGS: 102 15:26:53 -194.462743 0.032758 BFGS: 103 15:26:53 -194.462896 0.019207 BFGS: 104 15:26:53 -194.462981 0.015134 BFGS: 105 15:26:53 -194.463054 0.016567 BFGS: 106 15:26:53 -194.463122 0.013066 BFGS: 107 15:26:53 -194.463216 0.021586 BFGS: 108 15:26:53 -194.463299 0.017201 BFGS: 109 15:26:53 -194.463361 0.010892 BFGS: 110 15:26:53 -194.463403 0.019139 BFGS: 111 15:26:53 -194.463430 0.029343 BFGS: 112 15:26:53 -194.463495 0.044199 BFGS: 113 15:26:54 -194.463625 0.057413 BFGS: 114 15:26:54 -194.463878 0.059121 BFGS: 115 15:26:54 -194.464122 0.042351 BFGS: 116 15:26:54 -194.464337 0.035047 BFGS: 117 15:26:54 -194.464538 0.038164 BFGS: 118 15:26:54 -194.464833 0.043418 BFGS: 119 15:26:54 -194.465227 0.054898 BFGS: 120 15:26:54 -194.465751 0.086280 BFGS: 121 15:26:54 -194.466467 0.111236 BFGS: 122 15:26:54 -194.467287 0.128585 BFGS: 123 15:26:54 -194.468175 0.125683 BFGS: 124 15:26:54 -194.469150 0.145046 BFGS: 125 15:26:54 -194.470098 0.159014 BFGS: 126 15:26:54 -194.471315 0.162084 BFGS: 127 15:26:54 -194.472202 0.185860 BFGS: 128 15:26:55 -194.473434 0.187205 BFGS: 129 15:26:55 -194.474662 0.196770 BFGS: 130 15:26:55 -194.476103 0.188929 BFGS: 131 15:26:55 -194.477463 0.199328 BFGS: 132 15:26:55 -194.479084 0.186860 BFGS: 133 15:26:55 -194.480582 0.189479 BFGS: 134 15:26:55 -194.482322 0.177424 BFGS: 135 15:26:55 -194.483864 0.176351 BFGS: 136 15:26:56 -194.485751 0.156355 BFGS: 137 15:26:56 -194.487268 0.163545 BFGS: 138 15:26:56 -194.489059 0.144492 BFGS: 139 15:26:56 -194.490709 0.151153 BFGS: 140 15:26:56 -194.492423 0.149245 BFGS: 141 15:26:57 -194.494164 0.136238 BFGS: 142 15:26:57 -194.495875 0.142486 BFGS: 143 15:26:57 -194.497627 0.127389 BFGS: 144 15:26:57 -194.499369 0.136164 BFGS: 145 15:26:57 -194.501088 0.113496 BFGS: 146 15:26:57 -194.502949 0.130968 BFGS: 147 15:26:57 -194.504492 0.111550 BFGS: 148 15:26:57 -194.506369 0.100559 BFGS: 149 15:26:58 -194.507988 0.106958 BFGS: 150 15:26:58 -194.509788 0.093642 BFGS: 151 15:26:58 -194.511496 0.101169 BFGS: 152 15:26:58 -194.513288 0.084837 BFGS: 153 15:26:58 -194.515029 0.098307 BFGS: 154 15:26:58 -194.516830 0.077272 BFGS: 155 15:26:58 -194.518532 0.097396 BFGS: 156 15:26:58 -194.520311 0.082028 BFGS: 157 15:26:58 -194.521977 0.089743 BFGS: 158 15:26:58 -194.523682 0.084695 BFGS: 159 15:26:59 -194.525262 0.085469 BFGS: 160 15:26:59 -194.526870 0.077040 BFGS: 161 15:26:59 -194.528312 0.080028 BFGS: 162 15:26:59 -194.529791 0.070326 BFGS: 163 15:26:59 -194.530957 0.066665 BFGS: 164 15:26:59 -194.532222 0.050504 BFGS: 165 15:26:59 -194.533070 0.067121 BFGS: 166 15:26:59 -194.533978 0.062500 BFGS: 167 15:26:59 -194.534634 0.062707 BFGS: 168 15:26:59 -194.535198 0.068919 BFGS: 169 15:26:59 -194.535652 0.088773 BFGS: 170 15:26:59 -194.536072 0.053782 BFGS: 171 15:27:00 -194.536780 0.084162 BFGS: 172 15:27:00 -194.538182 0.108121 BFGS: 173 15:27:00 -194.538707 0.061775 BFGS: 174 15:27:00 -194.538969 0.134577 BFGS: 175 15:27:00 -194.539344 0.118939 BFGS: 176 15:27:00 -194.539899 0.106517 BFGS: 177 15:27:00 -194.540469 0.091612 BFGS: 178 15:27:00 -194.540980 0.121130 BFGS: 179 15:27:00 -194.541623 0.117823 BFGS: 180 15:27:00 -194.542088 0.119848 BFGS: 181 15:27:00 -194.542804 0.105207 BFGS: 182 15:27:00 -194.543426 0.092730 BFGS: 183 15:27:00 -194.543926 0.095540 BFGS: 184 15:27:00 -194.544283 0.060210 BFGS: 185 15:27:00 -194.544389 0.072759 BFGS: 186 15:27:00 -194.544635 0.057318 BFGS: 187 15:27:00 -194.544724 0.062883 BFGS: 188 15:27:00 -194.544972 0.052835 BFGS: 189 15:27:01 -194.545783 0.052117 BFGS: 190 15:27:01 -194.546026 0.032695 BFGS: 191 15:27:01 -194.546340 0.020435 BFGS: 192 15:27:01 -194.546436 0.035402 BFGS: 193 15:27:01 -194.546558 0.034494 BFGS: 194 15:27:01 -194.546639 0.033172 BFGS: 195 15:27:01 -194.546659 0.041368 BFGS: 196 15:27:01 -194.546781 0.025111 BFGS: 197 15:27:01 -194.547075 0.061744 BFGS: 198 15:27:01 -194.547269 0.046997 BFGS: 199 15:27:01 -194.547619 0.029983 BFGS: 200 15:27:01 -194.547920 0.035801 BFGS: 201 15:27:01 -194.548158 0.040128 BFGS: 202 15:27:01 -194.548275 0.048144 BFGS: 203 15:27:01 -194.548494 0.053186 BFGS: 204 15:27:01 -194.549118 0.056227 BFGS: 205 15:27:02 -194.549493 0.063930 BFGS: 206 15:27:02 -194.549845 0.073404 BFGS: 207 15:27:02 -194.550199 0.080896 BFGS: 208 15:27:02 -194.550566 0.087070 BFGS: 209 15:27:02 -194.550945 0.092114 BFGS: 210 15:27:02 -194.551341 0.096019 BFGS: 211 15:27:02 -194.551746 0.099501 BFGS: 212 15:27:02 -194.552171 0.101333 BFGS: 213 15:27:02 -194.552594 0.104354 BFGS: 214 15:27:02 -194.553056 0.102512 BFGS: 215 15:27:02 -194.553331 0.108557 BFGS: 216 15:27:02 -194.553648 0.205712 BFGS: 217 15:27:03 -194.554471 0.082028 BFGS: 218 15:27:03 -194.554911 0.054650 BFGS: 219 15:27:03 -194.555393 0.053803 BFGS: 220 15:27:03 -194.556033 0.052755 BFGS: 221 15:27:03 -194.556583 0.091946 BFGS: 222 15:27:03 -194.557299 0.178377 BFGS: 223 15:27:04 -194.557873 0.186460 BFGS: 224 15:27:04 -194.559627 0.176539 BFGS: 225 15:27:04 -194.562075 0.166237 BFGS: 226 15:27:04 -194.564229 0.161302 BFGS: 227 15:27:04 -194.565690 0.140005 BFGS: 228 15:27:05 -194.566931 0.126920 BFGS: 229 15:27:05 -194.568035 0.115572 BFGS: 230 15:27:05 -194.569208 0.125955 BFGS: 231 15:27:05 -194.570299 0.132994 BFGS: 232 15:27:05 -194.571357 0.139668 BFGS: 233 15:27:05 -194.572411 0.143270 BFGS: 234 15:27:05 -194.573346 0.147800 BFGS: 235 15:27:05 -194.574512 0.149638 BFGS: 236 15:27:05 -194.575581 0.157095 BFGS: 237 15:27:05 -194.576668 0.165415 BFGS: 238 15:27:05 -194.577760 0.171481 BFGS: 239 15:27:05 -194.578889 0.175644 BFGS: 240 15:27:05 -194.580030 0.177232 BFGS: 241 15:27:06 -194.581208 0.176740 BFGS: 242 15:27:06 -194.582388 0.173544 BFGS: 243 15:27:06 -194.583602 0.168463 BFGS: 244 15:27:06 -194.584789 0.160394 BFGS: 245 15:27:06 -194.585818 0.152880 BFGS: 246 15:27:06 -194.587317 0.170570 BFGS: 247 15:27:06 -194.588601 0.140666 BFGS: 248 15:27:06 -194.589655 0.134609 BFGS: 249 15:27:06 -194.590847 0.100128 BFGS: 250 15:27:06 -194.592616 0.145781 BFGS: 251 15:27:06 -194.593913 0.167530 BFGS: 252 15:27:06 -194.595786 0.244779 BFGS: 253 15:27:06 -194.597761 0.113148 BFGS: 254 15:27:06 -194.599203 0.108497 BFGS: 255 15:27:06 -194.600060 0.065440 BFGS: 256 15:27:06 -194.600642 0.029283 BFGS: 257 15:27:07 -194.601002 0.045718 BFGS: 258 15:27:07 -194.601432 0.068799 BFGS: 259 15:27:07 -194.601944 0.074600 BFGS: 260 15:27:07 -194.602528 0.053837 BFGS: 261 15:27:07 -194.603386 0.100380 BFGS: 262 15:27:07 -194.603950 0.095802 BFGS: 263 15:27:07 -194.604996 0.083691 BFGS: 264 15:27:07 -194.605729 0.055669 BFGS: 265 15:27:07 -194.606041 0.042490 BFGS: 266 15:27:07 -194.606235 0.024330 BFGS: 267 15:27:07 -194.606516 0.043639 BFGS: 268 15:27:07 -194.606572 0.025459 BFGS: 269 15:27:07 -194.606683 0.044378 BFGS: 270 15:27:07 -194.606776 0.024046 BFGS: 271 15:27:07 -194.606996 0.039074 BFGS: 272 15:27:07 -194.607154 0.040287 BFGS: 273 15:27:08 -194.607311 0.025993 BFGS: 274 15:27:08 -194.607575 0.053742 BFGS: 275 15:27:08 -194.607775 0.074828 BFGS: 276 15:27:08 -194.608177 0.098444 BFGS: 277 15:27:08 -194.608683 0.104754 BFGS: 278 15:27:08 -194.609208 0.078473 BFGS: 279 15:27:08 -194.610035 0.055971 BFGS: 280 15:27:08 -194.610577 0.083194 BFGS: 281 15:27:08 -194.611184 0.089995 BFGS: 282 15:27:08 -194.611758 0.058296 BFGS: 283 15:27:08 -194.612868 0.103642 BFGS: 284 15:27:08 -194.613894 0.098455 BFGS: 285 15:27:08 -194.615791 0.063731 BFGS: 286 15:27:08 -194.616559 0.072369 BFGS: 287 15:27:08 -194.616964 0.075735 BFGS: 288 15:27:08 -194.617299 0.044678 BFGS: 289 15:27:08 -194.617522 0.040084 BFGS: 290 15:27:08 -194.617786 0.045919 BFGS: 291 15:27:09 -194.618073 0.054530 BFGS: 292 15:27:09 -194.618566 0.050122 BFGS: 293 15:27:09 -194.618967 0.039540 BFGS: 294 15:27:09 -194.619451 0.056379 BFGS: 295 15:27:09 -194.619890 0.048684 BFGS: 296 15:27:09 -194.620342 0.039062 BFGS: 297 15:27:09 -194.620554 0.033101 BFGS: 298 15:27:09 -194.620703 0.021289 BFGS: 299 15:27:09 -194.620639 0.018233 BFGS: 300 15:27:09 -194.620738 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-194.857828 0.001118 BFGS: 9883 15:43:12 -194.857818 0.002469 BFGS: 9884 15:43:12 -194.857825 0.002118 BFGS: 9885 15:43:12 -194.857779 0.009609 BFGS: 9886 15:43:12 -194.857821 0.001685 BFGS: 9887 15:43:12 -194.857826 0.002114 BFGS: 9888 15:43:12 -194.857825 0.001382 BFGS: 9889 15:43:12 -194.857827 0.001226 BFGS: 9890 15:43:12 -194.857779 0.004012 BFGS: 9891 15:43:12 -194.857820 0.002393 BFGS: 9892 15:43:12 -194.857780 0.003528 BFGS: 9893 15:43:12 -194.857815 0.002024 BFGS: 9894 15:43:12 -194.857778 0.004062 BFGS: 9895 15:43:12 -194.857828 0.001118 BFGS: 9896 15:43:13 -194.857818 0.002471 BFGS: 9897 15:43:13 -194.857825 0.002122 BFGS: 9898 15:43:13 -194.857779 0.009607 BFGS: 9899 15:43:13 -194.857821 0.001683 BFGS: 9900 15:43:13 -194.857825 0.002116 BFGS: 9901 15:43:13 -194.857825 0.001381 BFGS: 9902 15:43:13 -194.857827 0.001225 BFGS: 9903 15:43:13 -194.857779 0.004012 BFGS: 9904 15:43:13 -194.857820 0.002394 BFGS: 9905 15:43:13 -194.857780 0.009231 BFGS: 9906 15:43:13 -194.857822 0.001580 BFGS: 9907 15:43:13 -194.857822 0.002270 BFGS: 9908 15:43:13 -194.857826 0.001281 BFGS: 9909 15:43:13 -194.857828 0.001138 BFGS: 9910 15:43:14 -194.857779 0.004007 BFGS: 9911 15:43:14 -194.857818 0.002458 BFGS: 9912 15:43:14 -194.857780 0.003522 BFGS: 9913 15:43:14 -194.857815 0.002006 BFGS: 9914 15:43:14 -194.857778 0.004060 BFGS: 9915 15:43:14 -194.857828 0.001967 BFGS: 9916 15:43:14 -194.857780 0.009443 BFGS: 9917 15:43:14 -194.857819 0.001754 BFGS: 9918 15:43:14 -194.857827 0.002053 BFGS: 9919 15:43:14 -194.857824 0.001445 BFGS: 9920 15:43:14 -194.857826 0.001288 BFGS: 9921 15:43:14 -194.857779 0.004014 BFGS: 9922 15:43:14 -194.857821 0.002356 BFGS: 9923 15:43:14 -194.857780 0.003529 BFGS: 9924 15:43:15 -194.857815 0.002034 BFGS: 9925 15:43:15 -194.857778 0.004063 BFGS: 9926 15:43:15 -194.857828 0.001118 BFGS: 9927 15:43:15 -194.857818 0.002469 BFGS: 9928 15:43:15 -194.857825 0.002118 BFGS: 9929 15:43:15 -194.857779 0.009610 BFGS: 9930 15:43:15 -194.857821 0.001685 BFGS: 9931 15:43:15 -194.857826 0.002114 BFGS: 9932 15:43:15 -194.857825 0.001382 BFGS: 9933 15:43:15 -194.857827 0.001226 BFGS: 9934 15:43:15 -194.857779 0.004012 BFGS: 9935 15:43:15 -194.857820 0.002393 BFGS: 9936 15:43:15 -194.857780 0.003528 BFGS: 9937 15:43:15 -194.857815 0.002024 BFGS: 9938 15:43:16 -194.857778 0.004062 BFGS: 9939 15:43:16 -194.857828 0.001118 BFGS: 9940 15:43:16 -194.857818 0.002471 BFGS: 9941 15:43:16 -194.857825 0.002122 BFGS: 9942 15:43:16 -194.857779 0.009607 BFGS: 9943 15:43:16 -194.857821 0.001683 BFGS: 9944 15:43:16 -194.857825 0.002116 BFGS: 9945 15:43:16 -194.857825 0.001381 BFGS: 9946 15:43:16 -194.857827 0.001225 BFGS: 9947 15:43:16 -194.857779 0.004012 BFGS: 9948 15:43:16 -194.857820 0.002394 BFGS: 9949 15:43:16 -194.857780 0.003527 BFGS: 9950 15:43:16 -194.857815 0.002023 BFGS: 9951 15:43:17 -194.857778 0.004061 BFGS: 9952 15:43:17 -194.857828 0.001118 BFGS: 9953 15:43:17 -194.857818 0.002471 BFGS: 9954 15:43:17 -194.857825 0.002122 BFGS: 9955 15:43:17 -194.857779 0.009608 BFGS: 9956 15:43:17 -194.857821 0.001683 BFGS: 9957 15:43:17 -194.857826 0.002116 BFGS: 9958 15:43:17 -194.857825 0.001381 BFGS: 9959 15:43:17 -194.857827 0.001225 BFGS: 9960 15:43:17 -194.857779 0.004011 BFGS: 9961 15:43:17 -194.857820 0.002394 BFGS: 9962 15:43:17 -194.857780 0.009232 BFGS: 9963 15:43:17 -194.857822 0.001579 BFGS: 9964 15:43:17 -194.857823 0.002270 BFGS: 9965 15:43:18 -194.857826 0.001281 BFGS: 9966 15:43:18 -194.857828 0.001138 BFGS: 9967 15:43:18 -194.857779 0.004007 BFGS: 9968 15:43:18 -194.857818 0.002458 BFGS: 9969 15:43:18 -194.857780 0.003522 BFGS: 9970 15:43:18 -194.857815 0.002006 BFGS: 9971 15:43:18 -194.857778 0.004060 BFGS: 9972 15:43:18 -194.857828 0.001967 BFGS: 9973 15:43:18 -194.857780 0.009444 BFGS: 9974 15:43:18 -194.857819 0.001754 BFGS: 9975 15:43:18 -194.857827 0.002053 BFGS: 9976 15:43:18 -194.857824 0.001445 BFGS: 9977 15:43:18 -194.857826 0.001288 BFGS: 9978 15:43:19 -194.857779 0.004014 BFGS: 9979 15:43:19 -194.857821 0.002356 BFGS: 9980 15:43:19 -194.857780 0.003529 BFGS: 9981 15:43:19 -194.857815 0.002034 BFGS: 9982 15:43:19 -194.857778 0.004063 BFGS: 9983 15:43:19 -194.857828 0.001118 BFGS: 9984 15:43:19 -194.857818 0.002469 BFGS: 9985 15:43:19 -194.857825 0.002118 BFGS: 9986 15:43:19 -194.857779 0.009609 BFGS: 9987 15:43:19 -194.857821 0.001685 BFGS: 9988 15:43:19 -194.857826 0.002114 BFGS: 9989 15:43:19 -194.857825 0.001382 BFGS: 9990 15:43:19 -194.857827 0.001226 BFGS: 9991 15:43:19 -194.857779 0.004012 BFGS: 9992 15:43:20 -194.857820 0.002393 BFGS: 9993 15:43:20 -194.857780 0.003527 BFGS: 9994 15:43:20 -194.857815 0.002024 BFGS: 9995 15:43:20 -194.857778 0.004062 BFGS: 9996 15:43:20 -194.857828 0.001118 BFGS: 9997 15:43:20 -194.857818 0.002471 BFGS: 9998 15:43:20 -194.857825 0.002122 BFGS: 9999 15:43:20 -194.857779 0.009607 BFGS: 10000 15:43:20 -194.857821 0.001683 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.001656115489289064 eV/Angstrom Maximum stress component: 2.0947108413955898e-05 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', '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'] basis = [[0.23389699 0.51976488 0.2895143 ] [0.76610301 0.01976488 0.2104857 ] [0.76610301 0.48023512 0.7104857 ] [0.23389699 0.98023512 0.7895143 ] [0.14484808 0.27970965 0.17126121] [0.85515192 0.77970965 0.32873879] [0.85515192 0.72029035 0.82873879] [0.14484808 0.22029035 0.67126121] [0.35620064 0.34701666 0.2758497 ] [0.64379936 0.84701666 0.2241503 ] [0.64379936 0.65298334 0.7241503 ] [0.35620064 0.15298334 0.7758497 ] [0.31079744 0.57583557 0.10893789] [0.68920256 0.07583557 0.39106211] [0.68920256 0.42416443 0.89106211] [0.31079744 0.92416443 0.60893789] [0.27295116 0.58089441 0.45895111] [0.72704884 0.08089441 0.04104889] [0.72704884 0.41910559 0.54104889] [0.27295116 0.91910559 0.95895111] [0.05572468 0.46695386 0.17959914] [0.94427532 0.96695386 0.32040086] [0.94427532 0.53304614 0.82040086] [0.05572468 0.03304614 0.67959914] [0.12693855 0.18133316 0.27605421] [0.87306145 0.68133316 0.22394579] [0.87306145 0.81866684 0.72394579] [0.12693855 0.31866684 0.77605421] [0.03545014 0.24709014 0.97084605] [0.96454986 0.74709014 0.52915395] [0.96454986 0.75290986 0.02915395] [0.03545014 0.25290986 0.47084605] [0.27350589 0.15922552 0.15382061] [0.72649411 0.65922552 0.34617939] [0.72649411 0.84077448 0.84617939] [0.27350589 0.34077448 0.65382061] [0.4727699 0.2986865 0.43640143] [0.5272301 0.7986865 0.06359857] [0.5272301 0.7013135 0.56359857] [0.4727699 0.2013135 0.93640143] [0.40163389 0.38836202 0.10514578] [0.59836611 0.88836202 0.39485422] [0.59836611 0.61163798 0.89485422] [0.40163389 0.11163798 0.60514578] [0.40758243 0.68056581 0.17213237] [0.59241757 0.18056581 0.32786763] [0.59241757 0.31943419 0.82786763] [0.40758243 0.81943419 0.67213237] [0.22719942 0.59166157 0.89861118] [0.77280058 0.09166157 0.60138882] [0.77280058 0.40833843 0.10138882] [0.22719942 0.90833843 0.39861118] [0.18428826 0.69677926 0.13047469] [0.81571174 0.19677926 0.36952531] [0.81571174 0.30322074 0.86952531] [0.18428826 0.80322074 0.63047469]] cellpar = Cell([[11.806560097210749, 1.1443608482186209e-17, 0.3550675676843818], [1.4249334421277403e-17, 8.224219294651444, 1.7185658618191062e-16], [-5.122556104444246, 6.92653099719492e-17, 5.794362512578476]]) forces = [[-6.29772807e-05 -1.76526460e-04 -2.76249399e-04] [ 6.29772807e-05 -1.76526460e-04 2.76249399e-04] [ 6.29772807e-05 1.76526460e-04 2.76249399e-04] [-6.29772807e-05 1.76526460e-04 -2.76249399e-04] [ 5.15734763e-04 1.65412858e-05 3.92111877e-04] [-5.15734763e-04 1.65412858e-05 -3.92111877e-04] [-5.15734763e-04 -1.65412858e-05 -3.92111877e-04] [ 5.15734763e-04 -1.65412858e-05 3.92111877e-04] [-3.59108569e-05 1.63219435e-05 1.40510077e-05] [ 3.59108569e-05 1.63219435e-05 -1.40510077e-05] [ 3.59108569e-05 -1.63219435e-05 -1.40510077e-05] [-3.59108569e-05 -1.63219435e-05 1.40510077e-05] [ 9.37852627e-05 -7.85207954e-05 -1.18574860e-05] [-9.37852627e-05 -7.85207954e-05 1.18574860e-05] [-9.37852627e-05 7.85207954e-05 1.18574860e-05] [ 9.37852627e-05 7.85207954e-05 -1.18574860e-05] [ 2.17258530e-05 -3.75669012e-05 3.15827973e-06] [-2.17258530e-05 -3.75669012e-05 -3.15827973e-06] [-2.17258530e-05 3.75669012e-05 -3.15827973e-06] [ 2.17258530e-05 3.75669012e-05 3.15827973e-06] [-9.61266478e-05 1.61798618e-05 -3.31997544e-04] [ 9.61266478e-05 1.61798618e-05 3.31997544e-04] [ 9.61266478e-05 -1.61798618e-05 3.31997544e-04] [-9.61266478e-05 -1.61798618e-05 -3.31997544e-04] [ 6.11239433e-06 -4.45366807e-05 -1.70140303e-05] [-6.11239433e-06 -4.45366807e-05 1.70140303e-05] [-6.11239433e-06 4.45366807e-05 1.70140303e-05] [ 6.11239433e-06 4.45366807e-05 -1.70140303e-05] [-1.65611549e-03 4.03205019e-04 -5.76545701e-04] [ 1.65611549e-03 4.03205019e-04 5.76545701e-04] [ 1.65611549e-03 -4.03205019e-04 5.76545701e-04] [-1.65611549e-03 -4.03205019e-04 -5.76545701e-04] [ 8.25245949e-07 -4.44203142e-05 -2.87532082e-05] [-8.25245949e-07 -4.44203142e-05 2.87532082e-05] [-8.25245949e-07 4.44203142e-05 2.87532082e-05] [ 8.25245949e-07 4.44203142e-05 -2.87532082e-05] [-5.21970570e-06 -1.41316850e-05 -2.38692251e-05] [ 5.21970570e-06 -1.41316850e-05 2.38692251e-05] [ 5.21970570e-06 1.41316850e-05 2.38692251e-05] [-5.21970570e-06 1.41316850e-05 -2.38692251e-05] [ 2.41638995e-05 1.24012667e-05 -1.31689455e-05] [-2.41638995e-05 1.24012667e-05 1.31689455e-05] [-2.41638995e-05 -1.24012667e-05 1.31689455e-05] [ 2.41638995e-05 -1.24012667e-05 -1.31689455e-05] [ 3.04873962e-05 -3.08266137e-06 -2.82955969e-05] [-3.04873962e-05 -3.08266137e-06 2.82955969e-05] [-3.04873962e-05 3.08266137e-06 2.82955969e-05] [ 3.04873962e-05 3.08266137e-06 -2.82955969e-05] [-8.17428988e-06 8.34506916e-07 -2.14914038e-05] [ 8.17428988e-06 8.34506916e-07 2.14914038e-05] [ 8.17428988e-06 -8.34506916e-07 2.14914038e-05] [-8.17428988e-06 -8.34506916e-07 -2.14914038e-05] [-1.29240054e-03 4.91643297e-04 -2.36304697e-04] [ 1.29240054e-03 4.91643297e-04 2.36304697e-04] [ 1.29240054e-03 -4.91643297e-04 2.36304697e-04] [-1.29240054e-03 -4.91643297e-04 -2.36304697e-04]] stress = [-3.33888246e-06 2.70039673e-06 2.09471084e-05 -1.32505694e-23 9.56748217e-06 8.93143740e-24] energy per atom = -3.4729580012404258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0