element(s): ['Na', 'Si'] AFLOW prototype label: AB_mC32_15_2f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.085', '0.54047993', '0.97765825', '124.967', '0.25815826', '0.91157956', '0.35874177', '0.92799192', '0.15564958', '0.046848608', '0.87578096', '0.45613165', '0.18726658', '0.0091736831', '0.71245896', '0.35751028'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Si', 'Si'] representative atom coordinates = [[0.25815826 0.91157956 0.35874177] [0.42799192 0.65564958 0.04684861] [0.37578096 0.95613165 0.18726658] [0.50917368 0.21245896 0.35751028]] spacegroup = 15 cell = [[12.085, 0, 0], [0, 6.5317, 0], [-6.7712301818446, 0, 9.6821829576019]] ========================================= Step Time Energy fmax BFGS: 0 13:26:52 -48.194567 2.085752 BFGS: 1 13:26:53 -48.934696 1.859761 BFGS: 2 13:26:53 -49.416999 1.682756 BFGS: 3 13:26:53 -49.722902 1.610224 BFGS: 4 13:26:53 -49.997825 1.566480 BFGS: 5 13:26:53 -50.272065 1.547968 BFGS: 6 13:26:53 -50.550340 1.529036 BFGS: 7 13:26:53 -50.831039 1.501041 BFGS: 8 13:26:54 -51.109387 1.455971 BFGS: 9 13:26:54 -51.379718 1.494677 BFGS: 10 13:26:54 -51.639989 1.563169 BFGS: 11 13:26:54 -51.893237 1.597398 BFGS: 12 13:26:54 -52.142994 1.598524 BFGS: 13 13:26:54 -52.390531 1.572527 BFGS: 14 13:26:54 -52.636427 1.526396 BFGS: 15 13:26:54 -52.879763 1.466237 BFGS: 16 13:26:54 -53.119060 1.396931 BFGS: 17 13:26:54 -53.352868 1.355044 BFGS: 18 13:26:54 -53.580029 1.342460 BFGS: 19 13:26:54 -53.799769 1.321050 BFGS: 20 13:26:54 -54.011669 1.293517 BFGS: 21 13:26:54 -54.215607 1.261918 BFGS: 22 13:26:54 -54.411679 1.227802 BFGS: 23 13:26:54 -54.600141 1.192338 BFGS: 24 13:26:54 -54.781360 1.156420 BFGS: 25 13:26:54 -54.955791 1.120754 BFGS: 26 13:26:54 -55.123956 1.085920 BFGS: 27 13:26:54 -55.286447 1.052420 BFGS: 28 13:26:54 -55.443923 1.020704 BFGS: 29 13:26:55 -55.597119 0.991187 BFGS: 30 13:26:55 -55.746848 0.964255 BFGS: 31 13:26:55 -55.893999 0.940252 BFGS: 32 13:26:55 -56.039522 0.919458 BFGS: 33 13:26:56 -56.184379 0.902050 BFGS: 34 13:26:56 -56.329469 0.888046 BFGS: 35 13:26:56 -56.475478 0.877228 BFGS: 36 13:26:56 -56.622591 0.868995 BFGS: 37 13:26:56 -56.768341 0.860864 BFGS: 38 13:26:57 -56.931569 0.864703 BFGS: 39 13:26:57 -57.157897 0.897129 BFGS: 40 13:26:57 -57.520838 0.954958 BFGS: 41 13:26:57 -57.995717 1.007548 BFGS: 42 13:26:58 -58.330351 1.000096 BFGS: 43 13:26:59 -58.532716 0.927911 BFGS: 44 13:26:59 -58.684995 0.830686 BFGS: 45 13:26:59 -58.813306 0.727601 BFGS: 46 13:27:00 -58.925377 0.626906 BFGS: 47 13:27:00 -59.024461 0.532449 BFGS: 48 13:27:00 -59.112535 0.459982 BFGS: 49 13:27:00 -59.191090 0.443449 BFGS: 50 13:27:00 -59.261353 0.428294 BFGS: 51 13:27:00 -59.324354 0.414239 BFGS: 52 13:27:00 -59.380969 0.401136 BFGS: 53 13:27:01 -59.431951 0.388907 BFGS: 54 13:27:01 -59.477955 0.377502 BFGS: 55 13:27:01 -59.519565 0.366882 BFGS: 56 13:27:01 -59.557309 0.357009 BFGS: 57 13:27:01 -59.591680 0.347837 BFGS: 58 13:27:01 -59.623141 0.339314 BFGS: 59 13:27:02 -59.652138 0.331376 BFGS: 60 13:27:02 -59.679098 0.323951 BFGS: 61 13:27:02 -59.704431 0.316959 BFGS: 62 13:27:02 -59.728527 0.310314 BFGS: 63 13:27:02 -59.751743 0.303927 BFGS: 64 13:27:02 -59.774402 0.297714 BFGS: 65 13:27:02 -59.796781 0.291591 BFGS: 66 13:27:02 -59.819112 0.292361 BFGS: 67 13:27:02 -59.841574 0.300177 BFGS: 68 13:27:02 -59.864300 0.306748 BFGS: 69 13:27:02 -59.887379 0.311910 BFGS: 70 13:27:02 -59.910864 0.315554 BFGS: 71 13:27:02 -59.934776 0.317617 BFGS: 72 13:27:02 -59.959109 0.318077 BFGS: 73 13:27:02 -59.983837 0.316938 BFGS: 74 13:27:02 -60.008920 0.314230 BFGS: 75 13:27:02 -60.034304 0.309999 BFGS: 76 13:27:02 -60.059923 0.304306 BFGS: 77 13:27:02 -60.085709 0.297227 BFGS: 78 13:27:02 -60.111584 0.288838 BFGS: 79 13:27:02 -60.137470 0.279226 BFGS: 80 13:27:03 -60.163285 0.268480 BFGS: 81 13:27:03 -60.188949 0.256697 BFGS: 82 13:27:03 -60.214379 0.243973 BFGS: 83 13:27:03 -60.239498 0.230408 BFGS: 84 13:27:03 -60.264227 0.216107 BFGS: 85 13:27:03 -60.288494 0.201183 BFGS: 86 13:27:03 -60.312228 0.188574 BFGS: 87 13:27:03 -60.335363 0.185894 BFGS: 88 13:27:03 -60.357838 0.182998 BFGS: 89 13:27:03 -60.379595 0.179896 BFGS: 90 13:27:03 -60.400585 0.176598 BFGS: 91 13:27:03 -60.420762 0.173111 BFGS: 92 13:27:03 -60.440087 0.169440 BFGS: 93 13:27:03 -60.458532 0.165589 BFGS: 94 13:27:03 -60.476076 0.161553 BFGS: 95 13:27:03 -60.492715 0.157324 BFGS: 96 13:27:03 -60.508464 0.152879 BFGS: 97 13:27:04 -60.523365 0.148175 BFGS: 98 13:27:04 -60.537509 0.143135 BFGS: 99 13:27:04 -60.551067 0.137607 BFGS: 100 13:27:04 -60.564360 0.131289 BFGS: 101 13:27:04 -60.578038 0.123494 BFGS: 102 13:27:04 -60.593649 0.119238 BFGS: 103 13:27:04 -60.610590 0.130219 BFGS: 104 13:27:04 -60.628461 0.140543 BFGS: 105 13:27:04 -60.643988 0.138512 BFGS: 106 13:27:04 -60.655176 0.121879 BFGS: 107 13:27:04 -60.664481 0.094274 BFGS: 108 13:27:05 -60.672167 0.080480 BFGS: 109 13:27:05 -60.678337 0.079390 BFGS: 110 13:27:05 -60.682527 0.082626 BFGS: 111 13:27:05 -60.698414 0.131068 BFGS: 112 13:27:05 -60.708865 0.145459 BFGS: 113 13:27:05 -60.717009 0.139328 BFGS: 114 13:27:05 -60.723569 0.119792 BFGS: 115 13:27:05 -60.728403 0.085553 BFGS: 116 13:27:05 -60.730979 0.065176 BFGS: 117 13:27:05 -60.733053 0.073248 BFGS: 118 13:27:06 -60.737070 0.090739 BFGS: 119 13:27:06 -60.740623 0.127527 BFGS: 120 13:27:06 -60.744926 0.133144 BFGS: 121 13:27:06 -60.749879 0.106829 BFGS: 122 13:27:06 -60.756678 0.108193 BFGS: 123 13:27:06 -60.763461 0.120534 BFGS: 124 13:27:06 -60.767877 0.102882 BFGS: 125 13:27:06 -60.770431 0.087999 BFGS: 126 13:27:06 -60.773515 0.067252 BFGS: 127 13:27:06 -60.777823 0.082632 BFGS: 128 13:27:06 -60.782202 0.098163 BFGS: 129 13:27:06 -60.785843 0.085035 BFGS: 130 13:27:06 -60.787503 0.089702 BFGS: 131 13:27:06 -60.788201 0.091667 BFGS: 132 13:27:06 -60.789067 0.093734 BFGS: 133 13:27:06 -60.790227 0.095801 BFGS: 134 13:27:06 -60.792851 0.099259 BFGS: 135 13:27:07 -60.797370 0.121188 BFGS: 136 13:27:07 -60.801688 0.139394 BFGS: 137 13:27:07 -60.806085 0.147594 BFGS: 138 13:27:07 -60.810523 0.149740 BFGS: 139 13:27:07 -60.814935 0.147675 BFGS: 140 13:27:07 -60.819256 0.142446 BFGS: 141 13:27:07 -60.823433 0.134734 BFGS: 142 13:27:07 -60.827425 0.125027 BFGS: 143 13:27:07 -60.831204 0.113698 BFGS: 144 13:27:07 -60.834755 0.111821 BFGS: 145 13:27:07 -60.838081 0.111650 BFGS: 146 13:27:07 -60.841196 0.111307 BFGS: 147 13:27:07 -60.844136 0.110793 BFGS: 148 13:27:07 -60.846952 0.110109 BFGS: 149 13:27:07 -60.849713 0.109258 BFGS: 150 13:27:07 -60.852499 0.108246 BFGS: 151 13:27:07 -60.855395 0.107083 BFGS: 152 13:27:07 -60.858477 0.105782 BFGS: 153 13:27:07 -60.861808 0.104353 BFGS: 154 13:27:07 -60.865433 0.102809 BFGS: 155 13:27:08 -60.869379 0.104395 BFGS: 156 13:27:08 -60.873658 0.105969 BFGS: 157 13:27:08 -60.878270 0.114757 BFGS: 158 13:27:08 -60.883207 0.125167 BFGS: 159 13:27:08 -60.888458 0.134428 BFGS: 160 13:27:08 -60.894002 0.142505 BFGS: 161 13:27:09 -60.899818 0.149380 BFGS: 162 13:27:09 -60.905882 0.155044 BFGS: 163 13:27:09 -60.912164 0.159491 BFGS: 164 13:27:09 -60.918541 0.162675 BFGS: 165 13:27:10 -60.924879 0.164605 BFGS: 166 13:27:10 -60.931156 0.165363 BFGS: 167 13:27:10 -60.937351 0.165028 BFGS: 168 13:27:11 -60.943441 0.163679 BFGS: 169 13:27:11 -60.949407 0.161392 BFGS: 170 13:27:11 -60.955228 0.158239 BFGS: 171 13:27:11 -60.960889 0.154293 BFGS: 172 13:27:11 -60.966374 0.149621 BFGS: 173 13:27:11 -60.971670 0.144288 BFGS: 174 13:27:11 -60.976766 0.138357 BFGS: 175 13:27:11 -60.981653 0.131885 BFGS: 176 13:27:12 -60.986325 0.124930 BFGS: 177 13:27:12 -60.990778 0.117542 BFGS: 178 13:27:13 -60.995010 0.109774 BFGS: 179 13:27:13 -60.999023 0.101674 BFGS: 180 13:27:13 -61.002819 0.093287 BFGS: 181 13:27:13 -61.006405 0.084660 BFGS: 182 13:27:13 -61.009789 0.075840 BFGS: 183 13:27:13 -61.012983 0.073413 BFGS: 184 13:27:13 -61.016001 0.071786 BFGS: 185 13:27:14 -61.018859 0.070225 BFGS: 186 13:27:14 -61.021580 0.068728 BFGS: 187 13:27:14 -61.024188 0.067291 BFGS: 188 13:27:14 -61.026710 0.066109 BFGS: 189 13:27:14 -61.029179 0.068754 BFGS: 190 13:27:14 -61.031631 0.071152 BFGS: 191 13:27:14 -61.034108 0.073273 BFGS: 192 13:27:14 -61.036653 0.075086 BFGS: 193 13:27:14 -61.039314 0.076553 BFGS: 194 13:27:14 -61.042144 0.077628 BFGS: 195 13:27:14 -61.045198 0.078259 BFGS: 196 13:27:14 -61.048536 0.078379 BFGS: 197 13:27:14 -61.052226 0.077906 BFGS: 198 13:27:15 -61.056343 0.076726 BFGS: 199 13:27:15 -61.060982 0.081830 BFGS: 200 13:27:15 -61.066261 0.087707 BFGS: 201 13:27:15 -61.072346 0.092283 BFGS: 202 13:27:15 -61.079492 0.094770 BFGS: 203 13:27:15 -61.087200 0.093263 BFGS: 204 13:27:15 -61.095456 0.083454 BFGS: 205 13:27:15 -61.100578 0.077754 BFGS: 206 13:27:15 -61.103033 0.074444 BFGS: 207 13:27:15 -61.104902 0.070616 BFGS: 208 13:27:15 -61.106526 0.066578 BFGS: 209 13:27:15 -61.107923 0.062302 BFGS: 210 13:27:15 -61.109076 0.057698 BFGS: 211 13:27:15 -61.109948 0.052466 BFGS: 212 13:27:15 -61.110502 0.048602 BFGS: 213 13:27:15 -61.111265 0.045126 BFGS: 214 13:27:16 -61.112716 0.047727 BFGS: 215 13:27:16 -61.114223 0.053741 BFGS: 216 13:27:16 -61.115867 0.056774 BFGS: 217 13:27:16 -61.117779 0.058674 BFGS: 218 13:27:16 -61.119903 0.056839 BFGS: 219 13:27:16 -61.122389 0.052481 BFGS: 220 13:27:16 -61.124750 0.038850 BFGS: 221 13:27:16 -61.126340 0.025733 BFGS: 222 13:27:16 -61.127182 0.015416 BFGS: 223 13:27:17 -61.127606 0.013955 BFGS: 224 13:27:17 -61.127864 0.014532 BFGS: 225 13:27:17 -61.127917 0.015321 BFGS: 226 13:27:17 -61.127969 0.015991 BFGS: 227 13:27:17 -61.128004 0.016131 BFGS: 228 13:27:17 -61.128059 0.016129 BFGS: 229 13:27:17 -61.128154 0.016096 BFGS: 230 13:27:17 -61.128354 0.016157 BFGS: 231 13:27:17 -61.128750 0.020138 BFGS: 232 13:27:18 -61.129475 0.025444 BFGS: 233 13:27:18 -61.130410 0.030109 BFGS: 234 13:27:18 -61.131312 0.027496 BFGS: 235 13:27:18 -61.131843 0.016398 BFGS: 236 13:27:18 -61.131980 0.013484 BFGS: 237 13:27:18 -61.132072 0.013661 BFGS: 238 13:27:18 -61.132161 0.013986 BFGS: 239 13:27:18 -61.132343 0.015698 BFGS: 240 13:27:18 -61.132668 0.024433 BFGS: 241 13:27:18 -61.133325 0.035208 BFGS: 242 13:27:18 -61.134051 0.040899 BFGS: 243 13:27:19 -61.134881 0.043864 BFGS: 244 13:27:19 -61.135795 0.045099 BFGS: 245 13:27:19 -61.136764 0.045033 BFGS: 246 13:27:19 -61.137762 0.043879 BFGS: 247 13:27:19 -61.138762 0.041757 BFGS: 248 13:27:19 -61.139735 0.038748 BFGS: 249 13:27:19 -61.140656 0.034911 BFGS: 250 13:27:19 -61.141498 0.030293 BFGS: 251 13:27:19 -61.142233 0.024925 BFGS: 252 13:27:19 -61.142835 0.018836 BFGS: 253 13:27:19 -61.143274 0.018488 BFGS: 254 13:27:19 -61.143520 0.020447 BFGS: 255 13:27:19 -61.143574 0.021140 BFGS: 256 13:27:19 -61.143624 0.021404 BFGS: 257 13:27:19 -61.143757 0.021573 BFGS: 258 13:27:20 -61.143984 0.021538 BFGS: 259 13:27:20 -61.144470 0.022611 BFGS: 260 13:27:20 -61.145464 0.023547 BFGS: 261 13:27:20 -61.147015 0.026185 BFGS: 262 13:27:20 -61.148136 0.022064 BFGS: 263 13:27:20 -61.149113 0.020419 BFGS: 264 13:27:20 -61.149987 0.019327 BFGS: 265 13:27:20 -61.150784 0.018238 BFGS: 266 13:27:20 -61.151501 0.018378 BFGS: 267 13:27:20 -61.152149 0.018653 BFGS: 268 13:27:20 -61.152721 0.019105 BFGS: 269 13:27:20 -61.153224 0.019587 BFGS: 270 13:27:21 -61.153651 0.020242 BFGS: 271 13:27:21 -61.154008 0.020882 BFGS: 272 13:27:21 -61.154290 0.021723 BFGS: 273 13:27:21 -61.154504 0.022457 BFGS: 274 13:27:21 -61.154648 0.023513 BFGS: 275 13:27:21 -61.154731 0.024194 BFGS: 276 13:27:21 -61.154779 0.025351 BFGS: 277 13:27:21 -61.154841 0.025656 BFGS: 278 13:27:21 -61.155068 0.026337 BFGS: 279 13:27:22 -61.155405 0.026843 BFGS: 280 13:27:22 -61.155846 0.027197 BFGS: 281 13:27:22 -61.156381 0.027411 BFGS: 282 13:27:22 -61.156996 0.027504 BFGS: 283 13:27:22 -61.157680 0.027492 BFGS: 284 13:27:22 -61.158421 0.027390 BFGS: 285 13:27:23 -61.159210 0.027208 BFGS: 286 13:27:23 -61.160037 0.026958 BFGS: 287 13:27:23 -61.160894 0.026648 BFGS: 288 13:27:23 -61.161773 0.026287 BFGS: 289 13:27:23 -61.162668 0.025883 BFGS: 290 13:27:24 -61.163571 0.025442 BFGS: 291 13:27:24 -61.164477 0.024973 BFGS: 292 13:27:24 -61.165380 0.024480 BFGS: 293 13:27:24 -61.166275 0.023972 BFGS: 294 13:27:24 -61.167160 0.023452 BFGS: 295 13:27:25 -61.168030 0.022927 BFGS: 296 13:27:25 -61.168883 0.022400 BFGS: 297 13:27:25 -61.169719 0.021876 BFGS: 298 13:27:25 -61.170534 0.021359 BFGS: 299 13:27:25 -61.171330 0.020851 BFGS: 300 13:27:25 -61.172105 0.020355 BFGS: 301 13:27:25 -61.172861 0.019873 BFGS: 302 13:27:25 -61.173597 0.019406 BFGS: 303 13:27:25 -61.174315 0.018956 BFGS: 304 13:27:25 -61.175015 0.018524 BFGS: 305 13:27:25 -61.175700 0.018109 BFGS: 306 13:27:25 -61.176369 0.017712 BFGS: 307 13:27:26 -61.177025 0.017333 BFGS: 308 13:27:26 -61.177668 0.016971 BFGS: 309 13:27:26 -61.178301 0.016625 BFGS: 310 13:27:26 -61.178925 0.016295 BFGS: 311 13:27:26 -61.179541 0.015979 BFGS: 312 13:27:26 -61.180151 0.015675 BFGS: 313 13:27:26 -61.180755 0.015383 BFGS: 314 13:27:26 -61.181357 0.015096 BFGS: 315 13:27:26 -61.181955 0.014821 BFGS: 316 13:27:26 -61.182555 0.014535 BFGS: 317 13:27:26 -61.183153 0.014256 BFGS: 318 13:27:26 -61.183722 0.014052 BFGS: 319 13:27:27 -61.184334 0.013780 BFGS: 320 13:27:27 -61.184938 0.013558 BFGS: 321 13:27:27 -61.185546 0.013981 BFGS: 322 13:27:27 -61.186156 0.014426 BFGS: 323 13:27:27 -61.186768 0.014809 BFGS: 324 13:27:27 -61.187385 0.015171 BFGS: 325 13:27:28 -61.188005 0.015497 BFGS: 326 13:27:28 -61.188631 0.015802 BFGS: 327 13:27:28 -61.189261 0.016082 BFGS: 328 13:27:28 -61.189897 0.016346 BFGS: 329 13:27:29 -61.190537 0.016593 BFGS: 330 13:27:29 -61.191182 0.016828 BFGS: 331 13:27:29 -61.191831 0.017050 BFGS: 332 13:27:29 -61.192484 0.017264 BFGS: 333 13:27:29 -61.193140 0.017469 BFGS: 334 13:27:29 -61.193797 0.017667 BFGS: 335 13:27:29 -61.194456 0.017858 BFGS: 336 13:27:29 -61.195115 0.018042 BFGS: 337 13:27:30 -61.195772 0.018210 BFGS: 338 13:27:30 -61.196427 0.018481 BFGS: 339 13:27:30 -61.197085 0.018691 BFGS: 340 13:27:30 -61.197743 0.018905 BFGS: 341 13:27:31 -61.198402 0.019068 BFGS: 342 13:27:31 -61.199060 0.019211 BFGS: 343 13:27:31 -61.199717 0.019297 BFGS: 344 13:27:31 -61.200372 0.019350 BFGS: 345 13:27:31 -61.201022 0.019335 BFGS: 346 13:27:31 -61.201667 0.019277 BFGS: 347 13:27:31 -61.202305 0.019136 BFGS: 348 13:27:32 -61.202934 0.018943 BFGS: 349 13:27:32 -61.203552 0.018648 BFGS: 350 13:27:32 -61.204154 0.018299 BFGS: 351 13:27:32 -61.204740 0.017820 BFGS: 352 13:27:32 -61.205304 0.017292 BFGS: 353 13:27:32 -61.205845 0.016593 BFGS: 354 13:27:32 -61.206358 0.015870 BFGS: 355 13:27:32 -61.206843 0.014897 BFGS: 356 13:27:33 -61.207292 0.013978 BFGS: 357 13:27:33 -61.207704 0.012630 BFGS: 358 13:27:33 -61.208072 0.011584 BFGS: 359 13:27:33 -61.208396 0.009605 BFGS: 360 13:27:33 -61.208662 0.008777 BFGS: 361 13:27:33 -61.208877 0.005320 BFGS: 362 13:27:33 -61.209018 0.006015 BFGS: 363 13:27:33 -61.209088 0.003554 BFGS: 364 13:27:33 -61.209103 0.003008 BFGS: 365 13:27:33 -61.209107 0.001505 BFGS: 366 13:27:33 -61.209111 0.001369 BFGS: 367 13:27:33 -61.209113 0.001090 BFGS: 368 13:27:33 -61.209114 0.000434 BFGS: 369 13:27:33 -61.209114 0.000289 BFGS: 370 13:27:33 -61.209114 0.000249 BFGS: 371 13:27:33 -61.209114 0.000138 BFGS: 372 13:27:34 -61.209114 0.000047 BFGS: 373 13:27:34 -61.209114 0.000035 BFGS: 374 13:27:34 -61.209114 0.000026 BFGS: 375 13:27:34 -61.209114 0.000013 BFGS: 376 13:27:34 -61.209114 0.000006 BFGS: 377 13:27:34 -61.209114 0.000004 BFGS: 378 13:27:34 -61.209114 0.000004 BFGS: 379 13:27:34 -61.209114 0.000004 BFGS: 380 13:27:34 -61.209114 0.000004 BFGS: 381 13:27:34 -61.209114 0.000003 BFGS: 382 13:27:34 -61.209114 0.000002 BFGS: 383 13:27:34 -61.209114 0.000001 BFGS: 384 13:27:34 -61.209114 0.000000 BFGS: 385 13:27:34 -61.209114 0.000000 BFGS: 386 13:27:34 -61.209114 0.000000 BFGS: 387 13:27:34 -61.209114 0.000000 BFGS: 388 13:27:34 -61.209114 0.000000 Minimization converged after 388 steps. Maximum force component: 5.354822622784757e-09 eV/Angstrom Maximum stress component: 9.999328387587796e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.29909259 0.93145729 0.35591504] [0.70090741 0.93145729 0.14408496] [0.79909259 0.43145729 0.35591504] [0.20090741 0.43145729 0.14408496] [0.70090741 0.06854271 0.64408496] [0.29909259 0.06854271 0.85591504] [0.20090741 0.56854271 0.64408496] [0.79909259 0.56854271 0.85591504] [0.40206438 0.531315 0.08348281] [0.59793562 0.531315 0.41651719] [0.90206438 0.031315 0.08348281] [0.09793562 0.031315 0.41651719] [0.59793562 0.468685 0.91651719] [0.40206438 0.468685 0.58348281] [0.09793562 0.968685 0.91651719] [0.90206438 0.968685 0.58348281] [0.34968968 0.96924358 0.19019252] [0.65031032 0.96924358 0.30980748] [0.84968968 0.46924358 0.19019252] [0.15031032 0.46924358 0.30980748] [0.65031032 0.03075642 0.80980748] [0.34968968 0.03075642 0.69019252] [0.15031032 0.53075642 0.80980748] [0.84968968 0.53075642 0.69019252] [0.54444944 0.02584988 0.36746163] [0.45555056 0.02584988 0.13253837] [0.04444944 0.52584988 0.36746163] [0.95555056 0.52584988 0.13253837] [0.45555056 0.97415012 0.63253837] [0.54444944 0.97415012 0.86746163] [0.95555056 0.47415012 0.63253837] [0.04444944 0.47415012 0.86746163]] cellpar = Cell([[13.99701225804114, 8.797196124517807e-17, -2.1977782203879577], [4.37457446223483e-17, 6.596202699608983, -4.7539441090812874e-17], [-9.617867259645251, -1.2278829924447804e-16, 13.908438014748983]]) forces = [[-1.09517713e-09 -5.21523151e-10 -5.61641330e-10] [ 1.09517713e-09 -5.21523151e-10 5.61641330e-10] [-1.09517713e-09 -5.21523151e-10 -5.61641330e-10] [ 1.09517713e-09 -5.21523151e-10 5.61641330e-10] [ 1.09517713e-09 5.21523151e-10 5.61641330e-10] [-1.09517713e-09 5.21523151e-10 -5.61641330e-10] [ 1.09517713e-09 5.21523151e-10 5.61641330e-10] [-1.09517713e-09 5.21523151e-10 -5.61641330e-10] [-4.93909024e-10 -3.07440139e-10 -2.21725695e-10] [ 4.93909024e-10 -3.07440139e-10 2.21725695e-10] [-4.93909024e-10 -3.07440139e-10 -2.21725695e-10] [ 4.93909024e-10 -3.07440139e-10 2.21725695e-10] [ 4.93909024e-10 3.07440139e-10 2.21725695e-10] [-4.93909024e-10 3.07440139e-10 -2.21725695e-10] [ 4.93909024e-10 3.07440139e-10 2.21725695e-10] [-4.93909024e-10 3.07440139e-10 -2.21725695e-10] [ 2.97865504e-09 7.50769284e-10 -4.25325277e-10] [-2.97865504e-09 7.50769284e-10 4.25325277e-10] [ 2.97865504e-09 7.50769284e-10 -4.25325277e-10] [-2.97865504e-09 7.50769284e-10 4.25325277e-10] [-2.97865504e-09 -7.50769284e-10 4.25325277e-10] [ 2.97865504e-09 -7.50769284e-10 -4.25325277e-10] [-2.97865504e-09 -7.50769284e-10 4.25325277e-10] [ 2.97865504e-09 -7.50769284e-10 -4.25325277e-10] [-3.66657634e-10 5.20594104e-10 5.35482262e-09] [ 3.66657634e-10 5.20594104e-10 -5.35482262e-09] [-3.66657634e-10 5.20594104e-10 5.35482262e-09] [ 3.66657634e-10 5.20594104e-10 -5.35482262e-09] [ 3.66657634e-10 -5.20594104e-10 -5.35482262e-09] [-3.66657634e-10 -5.20594104e-10 5.35482262e-09] [ 3.66657634e-10 -5.20594104e-10 -5.35482262e-09] [-3.66657634e-10 -5.20594104e-10 5.35482262e-09]] stress = [-8.41648900e-12 -3.69930409e-11 -9.99932839e-11 -4.41135496e-28 2.52734533e-11 7.22202778e-29] energy per atom = -1.8774174680382398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0