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 16:11:32 -150.028143 7.833558 BFGS: 1 16:11:32 -158.977583 5.906647 BFGS: 2 16:11:33 -164.930343 5.344448 BFGS: 3 16:11:33 -169.697599 4.856924 BFGS: 4 16:11:33 -174.163947 4.622088 BFGS: 5 16:11:34 -178.311446 4.738399 BFGS: 6 16:11:34 -182.453690 4.706010 BFGS: 7 16:11:34 -185.274423 9.450267 BFGS: 8 16:11:35 -185.211234 7.683596 BFGS: 9 16:11:35 -188.430128 4.750327 BFGS: 10 16:11:35 -188.725945 9.775942 BFGS: 11 16:11:36 -189.331383 8.536345 BFGS: 12 16:11:36 -190.374828 5.978455 BFGS: 13 16:11:37 -190.301667 9.867315 BFGS: 14 16:11:37 -191.304369 3.914477 BFGS: 15 16:11:38 -191.748793 4.730182 BFGS: 16 16:11:38 -192.358330 5.283482 BFGS: 17 16:11:38 -192.931630 6.348906 BFGS: 18 16:11:38 -193.136274 6.062854 BFGS: 19 16:11:39 -193.506806 3.585263 BFGS: 20 16:11:39 -193.528405 4.655999 BFGS: 21 16:11:40 -193.787314 3.299814 BFGS: 22 16:11:40 -193.884701 2.271888 BFGS: 23 16:11:40 -194.008156 1.373566 BFGS: 24 16:11:41 -194.133527 1.078934 BFGS: 25 16:11:41 -194.205509 1.297923 BFGS: 26 16:11:42 -194.262373 1.033869 BFGS: 27 16:11:42 -194.324960 0.511733 BFGS: 28 16:11:43 -194.355589 0.343178 BFGS: 29 16:11:43 -194.364783 0.257877 BFGS: 30 16:11:44 -194.373137 0.130678 BFGS: 31 16:11:44 -194.377721 0.149338 BFGS: 32 16:11:44 -194.386636 0.227234 BFGS: 33 16:11:45 -194.392240 0.292552 BFGS: 34 16:11:46 -194.396438 0.197974 BFGS: 35 16:11:47 -194.399820 0.124709 BFGS: 36 16:11:48 -194.403519 0.177735 BFGS: 37 16:11:49 -194.408058 0.171480 BFGS: 38 16:11:50 -194.413189 0.208102 BFGS: 39 16:11:51 -194.420226 0.224699 BFGS: 40 16:11:51 -194.426532 0.210664 BFGS: 41 16:11:52 -194.430181 0.176366 BFGS: 42 16:11:52 -194.431322 0.169394 BFGS: 43 16:11:53 -194.432040 0.148207 BFGS: 44 16:11:53 -194.432836 0.109688 BFGS: 45 16:11:54 -194.433615 0.070088 BFGS: 46 16:11:55 -194.434224 0.063429 BFGS: 47 16:11:56 -194.434660 0.071711 BFGS: 48 16:11:56 -194.435067 0.075525 BFGS: 49 16:11:57 -194.435544 0.066367 BFGS: 50 16:11:58 -194.436072 0.043117 BFGS: 51 16:11:58 -194.436571 0.040690 BFGS: 52 16:11:59 -194.437007 0.070237 BFGS: 53 16:11:59 -194.437448 0.083504 BFGS: 54 16:12:00 -194.438028 0.083513 BFGS: 55 16:12:01 -194.438941 0.102969 BFGS: 56 16:12:02 -194.440351 0.143673 BFGS: 57 16:12:02 -194.442105 0.189131 BFGS: 58 16:12:03 -194.443586 0.216015 BFGS: 59 16:12:03 -194.444451 0.224214 BFGS: 60 16:12:04 -194.445074 0.209954 BFGS: 61 16:12:05 -194.445657 0.215422 BFGS: 62 16:12:05 -194.446735 0.185568 BFGS: 63 16:12:06 -194.447986 0.133498 BFGS: 64 16:12:07 -194.449800 0.084533 BFGS: 65 16:12:07 -194.451898 0.148953 BFGS: 66 16:12:07 -194.453810 0.188409 BFGS: 67 16:12:08 -194.454697 0.156505 BFGS: 68 16:12:09 -194.455021 0.140142 BFGS: 69 16:12:10 -194.455237 0.113631 BFGS: 70 16:12:11 -194.455459 0.082289 BFGS: 71 16:12:12 -194.455715 0.052384 BFGS: 72 16:12:13 -194.456012 0.032565 BFGS: 73 16:12:14 -194.456308 0.031195 BFGS: 74 16:12:15 -194.456541 0.025917 BFGS: 75 16:12:16 -194.456693 0.018274 BFGS: 76 16:12:17 -194.456815 0.020228 BFGS: 77 16:12:19 -194.456949 0.024485 BFGS: 78 16:12:20 -194.457075 0.025762 BFGS: 79 16:12:21 -194.457155 0.019770 BFGS: 80 16:12:22 -194.457197 0.027989 BFGS: 81 16:12:24 -194.457235 0.033495 BFGS: 82 16:12:24 -194.457300 0.040266 BFGS: 83 16:12:25 -194.457417 0.048646 BFGS: 84 16:12:26 -194.457591 0.056078 BFGS: 85 16:12:27 -194.457778 0.057484 BFGS: 86 16:12:29 -194.457946 0.052307 BFGS: 87 16:12:29 -194.458132 0.058057 BFGS: 88 16:12:30 -194.458435 0.058621 BFGS: 89 16:12:31 -194.458948 0.051370 BFGS: 90 16:12:32 -194.459623 0.079270 BFGS: 91 16:12:32 -194.460243 0.105881 BFGS: 92 16:12:33 -194.460595 0.114380 BFGS: 93 16:12:34 -194.460868 0.104359 BFGS: 94 16:12:34 -194.460990 0.067162 BFGS: 95 16:12:34 -194.461274 0.075081 BFGS: 96 16:12:35 -194.462161 0.072715 BFGS: 97 16:12:35 -194.462329 0.061267 BFGS: 98 16:12:36 -194.462339 0.032837 BFGS: 99 16:12:36 -194.462467 0.055361 BFGS: 100 16:12:37 -194.462545 0.041140 BFGS: 101 16:12:37 -194.462527 0.048312 BFGS: 102 16:12:38 -194.462743 0.032747 BFGS: 103 16:12:38 -194.462896 0.019208 BFGS: 104 16:12:39 -194.462981 0.015134 BFGS: 105 16:12:39 -194.463054 0.016564 BFGS: 106 16:12:40 -194.463123 0.013069 BFGS: 107 16:12:40 -194.463216 0.021594 BFGS: 108 16:12:41 -194.463299 0.017186 BFGS: 109 16:12:41 -194.463361 0.010884 BFGS: 110 16:12:42 -194.463403 0.019160 BFGS: 111 16:12:42 -194.463430 0.029356 BFGS: 112 16:12:42 -194.463495 0.044217 BFGS: 113 16:12:42 -194.463625 0.057425 BFGS: 114 16:12:43 -194.463878 0.059117 BFGS: 115 16:12:43 -194.464122 0.042336 BFGS: 116 16:12:43 -194.464337 0.035055 BFGS: 117 16:12:44 -194.464538 0.038186 BFGS: 118 16:12:45 -194.464833 0.043416 BFGS: 119 16:12:45 -194.465227 0.054930 BFGS: 120 16:12:46 -194.465752 0.086443 BFGS: 121 16:12:46 -194.466468 0.111378 BFGS: 122 16:12:47 -194.467288 0.128714 BFGS: 123 16:12:47 -194.468176 0.125784 BFGS: 124 16:12:48 -194.469151 0.145117 BFGS: 125 16:12:48 -194.470099 0.159107 BFGS: 126 16:12:49 -194.471317 0.162103 BFGS: 127 16:12:49 -194.472205 0.185877 BFGS: 128 16:12:49 -194.473436 0.187210 BFGS: 129 16:12:50 -194.474663 0.196816 BFGS: 130 16:12:50 -194.476104 0.188960 BFGS: 131 16:12:50 -194.477463 0.199305 BFGS: 132 16:12:50 -194.479084 0.186965 BFGS: 133 16:12:51 -194.480583 0.189430 BFGS: 134 16:12:51 -194.482323 0.177285 BFGS: 135 16:12:51 -194.483863 0.176399 BFGS: 136 16:12:52 -194.485751 0.156117 BFGS: 137 16:12:52 -194.487269 0.163496 BFGS: 138 16:12:52 -194.489058 0.144768 BFGS: 139 16:12:53 -194.490712 0.150978 BFGS: 140 16:12:53 -194.492423 0.149399 BFGS: 141 16:12:53 -194.494166 0.136246 BFGS: 142 16:12:54 -194.495876 0.142511 BFGS: 143 16:12:54 -194.497631 0.127536 BFGS: 144 16:12:55 -194.499368 0.135986 BFGS: 145 16:12:55 -194.501100 0.113857 BFGS: 146 16:12:55 -194.502943 0.131334 BFGS: 147 16:12:56 -194.504496 0.109147 BFGS: 148 16:12:56 -194.506395 0.101400 BFGS: 149 16:12:57 -194.508002 0.106250 BFGS: 150 16:12:57 -194.509801 0.093854 BFGS: 151 16:12:57 -194.511506 0.100968 BFGS: 152 16:12:58 -194.513294 0.084484 BFGS: 153 16:12:58 -194.515033 0.098584 BFGS: 154 16:12:59 -194.516832 0.077006 BFGS: 155 16:12:59 -194.518531 0.097340 BFGS: 156 16:12:59 -194.520307 0.082879 BFGS: 157 16:13:00 -194.521972 0.089881 BFGS: 158 16:13:00 -194.523677 0.085211 BFGS: 159 16:13:01 -194.525258 0.085621 BFGS: 160 16:13:01 -194.526862 0.077484 BFGS: 161 16:13:02 -194.528313 0.079749 BFGS: 162 16:13:03 -194.529777 0.071532 BFGS: 163 16:13:03 -194.530976 0.064159 BFGS: 164 16:13:03 -194.532216 0.052295 BFGS: 165 16:13:04 -194.533069 0.067375 BFGS: 166 16:13:05 -194.534020 0.066129 BFGS: 167 16:13:05 -194.534638 0.062666 BFGS: 168 16:13:06 -194.535191 0.065797 BFGS: 169 16:13:06 -194.535639 0.092128 BFGS: 170 16:13:07 -194.536069 0.051652 BFGS: 171 16:13:07 -194.536787 0.080822 BFGS: 172 16:13:07 -194.538171 0.120862 BFGS: 173 16:13:08 -194.538612 0.082554 BFGS: 174 16:13:09 -194.538963 0.095924 BFGS: 175 16:13:09 -194.539311 0.114412 BFGS: 176 16:13:09 -194.539915 0.126325 BFGS: 177 16:13:10 -194.540461 0.085383 BFGS: 178 16:13:11 -194.540941 0.111153 BFGS: 179 16:13:11 -194.541576 0.146067 BFGS: 180 16:13:12 -194.542104 0.143417 BFGS: 181 16:13:12 -194.542921 0.119085 BFGS: 182 16:13:12 -194.543449 0.114093 BFGS: 183 16:13:13 -194.543943 0.089543 BFGS: 184 16:13:13 -194.544302 0.062105 BFGS: 185 16:13:13 -194.544371 0.067996 BFGS: 186 16:13:14 -194.544607 0.054558 BFGS: 187 16:13:14 -194.544755 0.055765 BFGS: 188 16:13:14 -194.545004 0.052442 BFGS: 189 16:13:14 -194.545820 0.037552 BFGS: 190 16:13:15 -194.546071 0.026872 BFGS: 191 16:13:15 -194.546365 0.020089 BFGS: 192 16:13:16 -194.546348 0.031184 BFGS: 193 16:13:16 -194.546557 0.042792 BFGS: 194 16:13:16 -194.546384 0.017451 BFGS: 195 16:13:17 -194.546566 0.029517 BFGS: 196 16:13:17 -194.546555 0.037864 BFGS: 197 16:13:17 -194.546771 0.029711 BFGS: 198 16:13:18 -194.546846 0.027467 BFGS: 199 16:13:18 -194.547140 0.025360 BFGS: 200 16:13:19 -194.547516 0.044653 BFGS: 201 16:13:20 -194.547738 0.055723 BFGS: 202 16:13:21 -194.547979 0.051594 BFGS: 203 16:13:21 -194.548253 0.036461 BFGS: 204 16:13:22 -194.548604 0.035310 BFGS: 205 16:13:23 -194.548844 0.060775 BFGS: 206 16:13:24 -194.549163 0.073330 BFGS: 207 16:13:25 -194.549496 0.081388 BFGS: 208 16:13:25 -194.549866 0.084841 BFGS: 209 16:13:26 -194.550245 0.087723 BFGS: 210 16:13:26 -194.550646 0.087489 BFGS: 211 16:13:26 -194.551031 0.090638 BFGS: 212 16:13:27 -194.551459 0.093562 BFGS: 213 16:13:27 -194.551890 0.098618 BFGS: 214 16:13:28 -194.552380 0.097718 BFGS: 215 16:13:28 -194.552827 0.104465 BFGS: 216 16:13:29 -194.553118 0.100079 BFGS: 217 16:13:29 -194.553968 0.191741 BFGS: 218 16:13:30 -194.554906 0.081622 BFGS: 219 16:13:30 -194.555572 0.077869 BFGS: 220 16:13:31 -194.555945 0.065315 BFGS: 221 16:13:31 -194.556492 0.067385 BFGS: 222 16:13:32 -194.557192 0.121880 BFGS: 223 16:13:32 -194.557775 0.166687 BFGS: 224 16:13:33 -194.558527 0.185794 BFGS: 225 16:13:34 -194.559900 0.137222 BFGS: 226 16:13:34 -194.561123 0.112948 BFGS: 227 16:13:35 -194.562609 0.102545 BFGS: 228 16:13:35 -194.563950 0.107877 BFGS: 229 16:13:36 -194.565267 0.113947 BFGS: 230 16:13:36 -194.566526 0.114911 BFGS: 231 16:13:37 -194.567774 0.116304 BFGS: 232 16:13:37 -194.568978 0.114534 BFGS: 233 16:13:38 -194.570179 0.113249 BFGS: 234 16:13:38 -194.571342 0.110262 BFGS: 235 16:13:38 -194.572508 0.107350 BFGS: 236 16:13:39 -194.573639 0.103881 BFGS: 237 16:13:39 -194.574776 0.107660 BFGS: 238 16:13:40 -194.575878 0.109376 BFGS: 239 16:13:40 -194.576992 0.115330 BFGS: 240 16:13:40 -194.578068 0.116075 BFGS: 241 16:13:41 -194.579164 0.121789 BFGS: 242 16:13:41 -194.580209 0.121256 BFGS: 243 16:13:41 -194.581293 0.127128 BFGS: 244 16:13:42 -194.582168 0.124725 BFGS: 245 16:13:42 -194.583247 0.134329 BFGS: 246 16:13:43 -194.584340 0.206183 BFGS: 247 16:13:43 -194.585009 0.183596 BFGS: 248 16:13:44 -194.586423 0.121008 BFGS: 249 16:13:44 -194.588439 0.188450 BFGS: 250 16:13:45 -194.590529 0.151558 BFGS: 251 16:13:46 -194.592241 0.140969 BFGS: 252 16:13:46 -194.594073 0.133255 BFGS: 253 16:13:47 -194.595200 0.162891 BFGS: 254 16:13:47 -194.596351 0.195167 BFGS: 255 16:13:48 -194.597432 0.198084 BFGS: 256 16:13:48 -194.599244 0.157143 BFGS: 257 16:13:49 -194.600558 0.148953 BFGS: 258 16:13:49 -194.601857 0.079479 BFGS: 259 16:13:50 -194.602576 0.050944 BFGS: 260 16:13:50 -194.603005 0.070738 BFGS: 261 16:13:51 -194.603385 0.081762 BFGS: 262 16:13:51 -194.603794 0.096671 BFGS: 263 16:13:51 -194.604247 0.082794 BFGS: 264 16:13:52 -194.604862 0.076826 BFGS: 265 16:13:52 -194.605244 0.067130 BFGS: 266 16:13:53 -194.605516 0.073645 BFGS: 267 16:13:53 -194.605771 0.069268 BFGS: 268 16:13:54 -194.606266 0.044487 BFGS: 269 16:13:55 -194.606499 0.045813 BFGS: 270 16:13:55 -194.606639 0.035017 BFGS: 271 16:13:55 -194.606884 0.027050 BFGS: 272 16:13:56 -194.606910 0.030323 BFGS: 273 16:13:56 -194.607133 0.019825 BFGS: 274 16:13:57 -194.607083 0.017092 BFGS: 275 16:13:57 -194.607261 0.018176 BFGS: 276 16:13:57 -194.607377 0.021069 BFGS: 277 16:13:58 -194.607433 0.019176 BFGS: 278 16:13:58 -194.607673 0.022723 BFGS: 279 16:13:59 -194.607818 0.036380 BFGS: 280 16:13:59 -194.607982 0.047884 BFGS: 281 16:14:00 -194.608169 0.070041 BFGS: 282 16:14:00 -194.608388 0.115613 BFGS: 283 16:14:00 -194.608832 0.126016 BFGS: 284 16:14:01 -194.610170 0.120505 BFGS: 285 16:14:01 -194.611382 0.067916 BFGS: 286 16:14:02 -194.612692 0.081949 BFGS: 287 16:14:02 -194.613668 0.120036 BFGS: 288 16:14:03 -194.614903 0.153974 BFGS: 289 16:14:04 -194.615934 0.099226 BFGS: 290 16:14:04 -194.616296 0.111107 BFGS: 291 16:14:05 -194.617112 0.065976 BFGS: 292 16:14:05 -194.617458 0.071423 BFGS: 293 16:14:05 -194.617825 0.047622 BFGS: 294 16:14:06 -194.618097 0.041619 BFGS: 295 16:14:06 -194.618583 0.027288 BFGS: 296 16:14:07 -194.618514 0.035608 BFGS: 297 16:14:07 -194.618737 0.033032 BFGS: 298 16:14:08 -194.618774 0.041521 BFGS: 299 16:14:08 -194.619158 0.024868 BFGS: 300 16:14:09 -194.619249 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0.008943 BFGS: 9907 17:21:24 -194.857945 0.002745 BFGS: 9908 17:21:24 -194.857948 0.001667 BFGS: 9909 17:21:25 -194.857849 0.008837 BFGS: 9910 17:21:25 -194.857939 0.007554 BFGS: 9911 17:21:25 -194.857929 0.009016 BFGS: 9912 17:21:26 -194.857933 0.001598 BFGS: 9913 17:21:26 -194.857917 0.007330 BFGS: 9914 17:21:26 -194.857937 0.002727 BFGS: 9915 17:21:27 -194.857941 0.002726 BFGS: 9916 17:21:27 -194.857884 0.008941 BFGS: 9917 17:21:28 -194.857945 0.002746 BFGS: 9918 17:21:28 -194.857949 0.001668 BFGS: 9919 17:21:28 -194.857848 0.008837 BFGS: 9920 17:21:28 -194.857938 0.007563 BFGS: 9921 17:21:29 -194.857929 0.009015 BFGS: 9922 17:21:29 -194.857933 0.001598 BFGS: 9923 17:21:29 -194.857917 0.007337 BFGS: 9924 17:21:30 -194.857938 0.002728 BFGS: 9925 17:21:30 -194.857941 0.002727 BFGS: 9926 17:21:31 -194.857883 0.008940 BFGS: 9927 17:21:31 -194.857945 0.002747 BFGS: 9928 17:21:31 -194.857949 0.001669 BFGS: 9929 17:21:32 -194.857848 0.008837 BFGS: 9930 17:21:32 -194.857937 0.007571 BFGS: 9931 17:21:33 -194.857929 0.009014 BFGS: 9932 17:21:33 -194.857933 0.001599 BFGS: 9933 17:21:33 -194.857916 0.007345 BFGS: 9934 17:21:34 -194.857938 0.002728 BFGS: 9935 17:21:35 -194.857941 0.002728 BFGS: 9936 17:21:35 -194.857882 0.008940 BFGS: 9937 17:21:36 -194.857945 0.002748 BFGS: 9938 17:21:36 -194.857949 0.001670 BFGS: 9939 17:21:36 -194.857847 0.008837 BFGS: 9940 17:21:37 -194.857936 0.007578 BFGS: 9941 17:21:37 -194.857929 0.009013 BFGS: 9942 17:21:38 -194.857934 0.001600 BFGS: 9943 17:21:38 -194.857915 0.007352 BFGS: 9944 17:21:38 -194.857938 0.002729 BFGS: 9945 17:21:39 -194.857941 0.002729 BFGS: 9946 17:21:40 -194.857881 0.008939 BFGS: 9947 17:21:40 -194.857946 0.002749 BFGS: 9948 17:21:41 -194.857949 0.001671 BFGS: 9949 17:21:41 -194.857846 0.008838 BFGS: 9950 17:21:42 -194.857936 0.007586 BFGS: 9951 17:21:42 -194.857929 0.009012 BFGS: 9952 17:21:42 -194.857934 0.001600 BFGS: 9953 17:21:43 -194.857914 0.007359 BFGS: 9954 17:21:43 -194.857938 0.002730 BFGS: 9955 17:21:43 -194.857942 0.002730 BFGS: 9956 17:21:44 -194.857881 0.008939 BFGS: 9957 17:21:44 -194.857946 0.002750 BFGS: 9958 17:21:45 -194.857949 0.001672 BFGS: 9959 17:21:45 -194.857845 0.008838 BFGS: 9960 17:21:46 -194.857935 0.007592 BFGS: 9961 17:21:46 -194.857929 0.009012 BFGS: 9962 17:21:46 -194.857934 0.001601 BFGS: 9963 17:21:47 -194.857914 0.007367 BFGS: 9964 17:21:47 -194.857938 0.002730 BFGS: 9965 17:21:48 -194.857942 0.002731 BFGS: 9966 17:21:48 -194.857880 0.008940 BFGS: 9967 17:21:48 -194.857946 0.002751 BFGS: 9968 17:21:49 -194.857949 0.001673 BFGS: 9969 17:21:49 -194.857845 0.008839 BFGS: 9970 17:21:50 -194.857934 0.007599 BFGS: 9971 17:21:50 -194.857930 0.009011 BFGS: 9972 17:21:50 -194.857934 0.001602 BFGS: 9973 17:21:51 -194.857913 0.007373 BFGS: 9974 17:21:51 -194.857938 0.002731 BFGS: 9975 17:21:52 -194.857942 0.002731 BFGS: 9976 17:21:52 -194.857879 0.008940 BFGS: 9977 17:21:53 -194.857946 0.002752 BFGS: 9978 17:21:53 -194.857949 0.001674 BFGS: 9979 17:21:54 -194.857844 0.008839 BFGS: 9980 17:21:54 -194.857934 0.007605 BFGS: 9981 17:21:54 -194.857930 0.009011 BFGS: 9982 17:21:55 -194.857934 0.001602 BFGS: 9983 17:21:55 -194.857912 0.007380 BFGS: 9984 17:21:55 -194.857938 0.002732 BFGS: 9985 17:21:56 -194.857942 0.002732 BFGS: 9986 17:21:56 -194.857879 0.008940 BFGS: 9987 17:21:57 -194.857946 0.002753 BFGS: 9988 17:21:57 -194.857950 0.001675 BFGS: 9989 17:21:57 -194.857843 0.008840 BFGS: 9990 17:21:58 -194.857933 0.007611 BFGS: 9991 17:21:58 -194.857930 0.009010 BFGS: 9992 17:21:59 -194.857934 0.001603 BFGS: 9993 17:21:59 -194.857912 0.007386 BFGS: 9994 17:21:59 -194.857939 0.002732 BFGS: 9995 17:21:59 -194.857942 0.002733 BFGS: 9996 17:22:00 -194.857878 0.008940 BFGS: 9997 17:22:00 -194.857946 0.002753 BFGS: 9998 17:22:00 -194.857950 0.001676 BFGS: 9999 17:22:00 -194.857843 0.008840 BFGS: 10000 17:22:00 -194.857933 0.007617 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.006182787001077207 eV/Angstrom Maximum stress component: 8.59398515104861e-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 = [[0.23564923 0.51946136 0.29057662] [0.76435077 0.01946136 0.20942338] [0.76435077 0.48053864 0.70942338] [0.23564923 0.98053864 0.79057662] [0.14442186 0.28023147 0.17005541] [0.85557814 0.78023147 0.32994459] [0.85557814 0.71976853 0.82994459] [0.14442186 0.21976853 0.67005541] [0.35606059 0.3459998 0.27506535] [0.64393941 0.8459998 0.22493465] [0.64393941 0.6540002 0.72493465] [0.35606059 0.1540002 0.77506535] [0.31081715 0.57525409 0.10914661] [0.68918285 0.07525409 0.39085339] [0.68918285 0.42474591 0.89085339] [0.31081715 0.92474591 0.60914661] [0.27646552 0.58010198 0.46129968] [0.72353448 0.08010198 0.03870032] [0.72353448 0.41989802 0.53870032] [0.27646552 0.91989802 0.96129968] [0.05711802 0.46792683 0.1804477 ] [0.94288198 0.96792683 0.3195523 ] [0.94288198 0.53207317 0.8195523 ] [0.05711802 0.03207317 0.6804477 ] [0.12685316 0.18193921 0.27469682] [0.87314684 0.68193921 0.22530318] [0.87314684 0.81806079 0.72530318] [0.12685316 0.31806079 0.77469682] [0.03360162 0.24859303 0.9686328 ] [0.96639838 0.74859303 0.5313672 ] [0.96639838 0.75140697 0.0313672 ] [0.03360162 0.25140697 0.4686328 ] [0.27148809 0.1589597 0.15121778] [0.72851191 0.6589597 0.34878222] [0.72851191 0.8410403 0.84878222] [0.27148809 0.3410403 0.65121778] [0.47316934 0.29668075 0.43570852] [0.52683066 0.79668075 0.06429148] [0.52683066 0.70331925 0.56429148] [0.47316934 0.20331925 0.93570852] [0.40002178 0.38729995 0.103685 ] [0.59997822 0.88729995 0.396315 ] [0.59997822 0.61270005 0.896315 ] [0.40002178 0.11270005 0.603685 ] [0.40835601 0.67921959 0.17316568] [0.59164399 0.17921959 0.32683432] [0.59164399 0.32078041 0.82683432] [0.40835601 0.82078041 0.67316568] [0.22581222 0.59189691 0.89806409] [0.77418778 0.09189691 0.60193591] [0.77418778 0.40810309 0.10193591] [0.22581222 0.90810309 0.39806409] [0.18593414 0.69692747 0.13215266] [0.81406586 0.19692747 0.36784734] [0.81406586 0.30307253 0.86784734] [0.18593414 0.80307253 0.63215266]] cellpar = Cell([[11.853737717314912, -5.44366978230042e-17, 0.3014028443224127], [-4.2982097309752606e-17, 8.226842937462951, -2.1541146136896764e-16], [-5.166310037468039, -7.908048179430012e-17, 5.791900718434145]]) forces = [[ 5.11619619e-05 -3.15667629e-05 7.71198812e-06] [-5.11619619e-05 -3.15667629e-05 -7.71198812e-06] [-5.11619619e-05 3.15667629e-05 -7.71198812e-06] [ 5.11619619e-05 3.15667629e-05 7.71198812e-06] [ 2.64833473e-03 -5.27024882e-03 6.18278700e-03] [-2.64833473e-03 -5.27024882e-03 -6.18278700e-03] [-2.64833473e-03 5.27024882e-03 -6.18278700e-03] [ 2.64833473e-03 5.27024882e-03 6.18278700e-03] [ 6.28727013e-06 2.25054034e-06 1.29616672e-05] [-6.28727013e-06 2.25054034e-06 -1.29616672e-05] [-6.28727013e-06 -2.25054034e-06 -1.29616672e-05] [ 6.28727013e-06 -2.25054034e-06 1.29616672e-05] [-1.84783070e-05 -7.67080928e-06 1.32693856e-05] [ 1.84783070e-05 -7.67080928e-06 -1.32693856e-05] [ 1.84783070e-05 7.67080928e-06 -1.32693856e-05] [-1.84783070e-05 7.67080928e-06 1.32693856e-05] [ 1.41368302e-06 -1.76776170e-06 -3.14288232e-06] [-1.41368302e-06 -1.76776170e-06 3.14288232e-06] [-1.41368302e-06 1.76776170e-06 3.14288232e-06] [ 1.41368302e-06 1.76776170e-06 -3.14288232e-06] [ 1.43002272e-03 -5.16727495e-03 5.25476295e-03] [-1.43002272e-03 -5.16727495e-03 -5.25476295e-03] [-1.43002272e-03 5.16727495e-03 -5.25476295e-03] [ 1.43002272e-03 5.16727495e-03 5.25476295e-03] [-8.82689715e-07 -1.18973445e-06 1.09984729e-06] [ 8.82689715e-07 -1.18973445e-06 -1.09984729e-06] [ 8.82689715e-07 1.18973445e-06 -1.09984729e-06] [-8.82689715e-07 1.18973445e-06 1.09984729e-06] [-1.71164340e-03 3.68281280e-04 -5.36459644e-04] [ 1.71164340e-03 3.68281280e-04 5.36459644e-04] [ 1.71164340e-03 -3.68281280e-04 5.36459644e-04] [-1.71164340e-03 -3.68281280e-04 -5.36459644e-04] [ 8.12726903e-06 -1.04398671e-05 -3.04858061e-06] [-8.12726903e-06 -1.04398671e-05 3.04858061e-06] [-8.12726903e-06 1.04398671e-05 3.04858061e-06] [ 8.12726903e-06 1.04398671e-05 -3.04858061e-06] [ 1.45914681e-06 -1.16541261e-06 1.32769681e-06] [-1.45914681e-06 -1.16541261e-06 -1.32769681e-06] [-1.45914681e-06 1.16541261e-06 -1.32769681e-06] [ 1.45914681e-06 1.16541261e-06 1.32769681e-06] [ 4.30850290e-06 -5.69991224e-06 -1.07782320e-07] [-4.30850290e-06 -5.69991224e-06 1.07782320e-07] [-4.30850290e-06 5.69991224e-06 1.07782320e-07] [ 4.30850290e-06 5.69991224e-06 -1.07782320e-07] [ 1.97599522e-06 2.24193553e-06 7.08544271e-07] [-1.97599522e-06 2.24193553e-06 -7.08544271e-07] [-1.97599522e-06 -2.24193553e-06 -7.08544271e-07] [ 1.97599522e-06 -2.24193553e-06 7.08544271e-07] [-8.71630661e-08 3.47783226e-07 -1.98794004e-06] [ 8.71630661e-08 3.47783226e-07 1.98794004e-06] [ 8.71630661e-08 -3.47783226e-07 1.98794004e-06] [-8.71630661e-08 -3.47783226e-07 -1.98794004e-06] [-5.29298313e-04 2.98042945e-04 4.01087293e-04] [ 5.29298313e-04 2.98042945e-04 -4.01087293e-04] [ 5.29298313e-04 -2.98042945e-04 -4.01087293e-04] [-5.29298313e-04 -2.98042945e-04 4.01087293e-04]] stress = [-1.02363140e-06 -7.37353239e-05 -8.59398515e-05 -4.32225592e-23 -2.91096916e-05 1.73445239e-22] energy per atom = -3.472960000857228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0