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 11:29:55 -48.194567 2.0858 BFGS: 1 11:29:55 -48.934696 1.8598 BFGS: 2 11:29:55 -49.416999 1.6828 BFGS: 3 11:29:55 -49.722902 1.6102 BFGS: 4 11:29:55 -49.997825 1.5665 BFGS: 5 11:29:55 -50.272065 1.5480 BFGS: 6 11:29:56 -50.550340 1.5290 BFGS: 7 11:29:56 -50.831039 1.5010 BFGS: 8 11:29:56 -51.109387 1.4560 BFGS: 9 11:29:56 -51.379718 1.4947 BFGS: 10 11:29:56 -51.639989 1.5632 BFGS: 11 11:29:56 -51.893237 1.5974 BFGS: 12 11:29:56 -52.142994 1.5985 BFGS: 13 11:29:56 -52.390531 1.5725 BFGS: 14 11:29:56 -52.636427 1.5264 BFGS: 15 11:29:56 -52.879763 1.4662 BFGS: 16 11:29:56 -53.119060 1.3969 BFGS: 17 11:29:56 -53.352868 1.3550 BFGS: 18 11:29:56 -53.580029 1.3425 BFGS: 19 11:29:56 -53.799769 1.3211 BFGS: 20 11:29:56 -54.011669 1.2935 BFGS: 21 11:29:56 -54.215607 1.2619 BFGS: 22 11:29:56 -54.411679 1.2278 BFGS: 23 11:29:56 -54.600141 1.1923 BFGS: 24 11:29:57 -54.781360 1.1564 BFGS: 25 11:29:57 -54.955791 1.1208 BFGS: 26 11:29:57 -55.123956 1.0859 BFGS: 27 11:29:57 -55.286447 1.0524 BFGS: 28 11:29:57 -55.443923 1.0207 BFGS: 29 11:29:57 -55.597119 0.9912 BFGS: 30 11:29:57 -55.746848 0.9643 BFGS: 31 11:29:57 -55.893999 0.9403 BFGS: 32 11:29:57 -56.039522 0.9195 BFGS: 33 11:29:57 -56.184379 0.9020 BFGS: 34 11:29:57 -56.329469 0.8880 BFGS: 35 11:29:57 -56.475478 0.8772 BFGS: 36 11:29:57 -56.622591 0.8690 BFGS: 37 11:29:58 -56.768341 0.8609 BFGS: 38 11:29:58 -56.931569 0.8647 BFGS: 39 11:29:58 -57.157897 0.8971 BFGS: 40 11:29:58 -57.520838 0.9550 BFGS: 41 11:29:58 -57.995717 1.0075 BFGS: 42 11:29:58 -58.330351 1.0001 BFGS: 43 11:29:58 -58.532716 0.9279 BFGS: 44 11:29:58 -58.684995 0.8307 BFGS: 45 11:29:58 -58.813306 0.7276 BFGS: 46 11:29:59 -58.925377 0.6269 BFGS: 47 11:29:59 -59.024461 0.5324 BFGS: 48 11:29:59 -59.112535 0.4600 BFGS: 49 11:30:00 -59.191090 0.4434 BFGS: 50 11:30:00 -59.261353 0.4283 BFGS: 51 11:30:01 -59.324354 0.4142 BFGS: 52 11:30:01 -59.380969 0.4011 BFGS: 53 11:30:01 -59.431951 0.3889 BFGS: 54 11:30:01 -59.477955 0.3775 BFGS: 55 11:30:01 -59.519565 0.3669 BFGS: 56 11:30:02 -59.557309 0.3570 BFGS: 57 11:30:02 -59.591680 0.3478 BFGS: 58 11:30:02 -59.623141 0.3393 BFGS: 59 11:30:02 -59.652138 0.3314 BFGS: 60 11:30:03 -59.679098 0.3240 BFGS: 61 11:30:03 -59.704431 0.3170 BFGS: 62 11:30:03 -59.728527 0.3103 BFGS: 63 11:30:04 -59.751743 0.3039 BFGS: 64 11:30:04 -59.774402 0.2977 BFGS: 65 11:30:04 -59.796781 0.2916 BFGS: 66 11:30:04 -59.819112 0.2924 BFGS: 67 11:30:05 -59.841574 0.3002 BFGS: 68 11:30:05 -59.864300 0.3067 BFGS: 69 11:30:05 -59.887379 0.3119 BFGS: 70 11:30:06 -59.910864 0.3156 BFGS: 71 11:30:06 -59.934776 0.3176 BFGS: 72 11:30:06 -59.959109 0.3181 BFGS: 73 11:30:07 -59.983837 0.3169 BFGS: 74 11:30:07 -60.008920 0.3142 BFGS: 75 11:30:07 -60.034304 0.3100 BFGS: 76 11:30:08 -60.059923 0.3043 BFGS: 77 11:30:08 -60.085709 0.2972 BFGS: 78 11:30:08 -60.111584 0.2888 BFGS: 79 11:30:08 -60.137470 0.2792 BFGS: 80 11:30:09 -60.163285 0.2685 BFGS: 81 11:30:09 -60.188949 0.2567 BFGS: 82 11:30:09 -60.214379 0.2440 BFGS: 83 11:30:10 -60.239498 0.2304 BFGS: 84 11:30:10 -60.264227 0.2161 BFGS: 85 11:30:11 -60.288494 0.2012 BFGS: 86 11:30:11 -60.312228 0.1886 BFGS: 87 11:30:11 -60.335363 0.1859 BFGS: 88 11:30:11 -60.357838 0.1830 BFGS: 89 11:30:11 -60.379595 0.1799 BFGS: 90 11:30:11 -60.400585 0.1766 BFGS: 91 11:30:11 -60.420762 0.1731 BFGS: 92 11:30:11 -60.440087 0.1694 BFGS: 93 11:30:12 -60.458532 0.1656 BFGS: 94 11:30:12 -60.476076 0.1616 BFGS: 95 11:30:13 -60.492715 0.1573 BFGS: 96 11:30:13 -60.508464 0.1529 BFGS: 97 11:30:13 -60.523365 0.1482 BFGS: 98 11:30:13 -60.537509 0.1431 BFGS: 99 11:30:13 -60.551067 0.1376 BFGS: 100 11:30:13 -60.564360 0.1313 BFGS: 101 11:30:13 -60.578038 0.1235 BFGS: 102 11:30:14 -60.593649 0.1192 BFGS: 103 11:30:14 -60.610590 0.1302 BFGS: 104 11:30:14 -60.628461 0.1405 BFGS: 105 11:30:14 -60.643988 0.1385 BFGS: 106 11:30:14 -60.655176 0.1219 BFGS: 107 11:30:14 -60.664481 0.0943 BFGS: 108 11:30:15 -60.672167 0.0805 BFGS: 109 11:30:15 -60.678337 0.0794 BFGS: 110 11:30:15 -60.682527 0.0826 BFGS: 111 11:30:15 -60.698414 0.1311 BFGS: 112 11:30:15 -60.708865 0.1455 BFGS: 113 11:30:15 -60.717009 0.1393 BFGS: 114 11:30:15 -60.723569 0.1198 BFGS: 115 11:30:15 -60.728403 0.0856 BFGS: 116 11:30:15 -60.730979 0.0652 BFGS: 117 11:30:15 -60.733053 0.0732 BFGS: 118 11:30:15 -60.737070 0.0907 BFGS: 119 11:30:16 -60.740623 0.1275 BFGS: 120 11:30:16 -60.744926 0.1331 BFGS: 121 11:30:16 -60.749879 0.1068 BFGS: 122 11:30:16 -60.756678 0.1082 BFGS: 123 11:30:16 -60.763461 0.1205 BFGS: 124 11:30:16 -60.767877 0.1029 BFGS: 125 11:30:17 -60.770431 0.0880 BFGS: 126 11:30:17 -60.773515 0.0673 BFGS: 127 11:30:17 -60.777823 0.0826 BFGS: 128 11:30:18 -60.782202 0.0982 BFGS: 129 11:30:18 -60.785843 0.0850 BFGS: 130 11:30:18 -60.787503 0.0897 BFGS: 131 11:30:18 -60.788201 0.0917 BFGS: 132 11:30:18 -60.789067 0.0937 BFGS: 133 11:30:19 -60.790227 0.0958 BFGS: 134 11:30:19 -60.792851 0.0993 BFGS: 135 11:30:19 -60.797370 0.1212 BFGS: 136 11:30:19 -60.801688 0.1394 BFGS: 137 11:30:19 -60.806085 0.1476 BFGS: 138 11:30:19 -60.810523 0.1497 BFGS: 139 11:30:20 -60.814935 0.1477 BFGS: 140 11:30:20 -60.819256 0.1424 BFGS: 141 11:30:20 -60.823433 0.1347 BFGS: 142 11:30:20 -60.827425 0.1250 BFGS: 143 11:30:20 -60.831204 0.1137 BFGS: 144 11:30:20 -60.834755 0.1118 BFGS: 145 11:30:21 -60.838081 0.1116 BFGS: 146 11:30:21 -60.841196 0.1113 BFGS: 147 11:30:21 -60.844136 0.1108 BFGS: 148 11:30:22 -60.846952 0.1101 BFGS: 149 11:30:22 -60.849713 0.1093 BFGS: 150 11:30:22 -60.852499 0.1082 BFGS: 151 11:30:22 -60.855395 0.1071 BFGS: 152 11:30:22 -60.858477 0.1058 BFGS: 153 11:30:23 -60.861808 0.1044 BFGS: 154 11:30:23 -60.865433 0.1028 BFGS: 155 11:30:23 -60.869379 0.1044 BFGS: 156 11:30:24 -60.873658 0.1060 BFGS: 157 11:30:24 -60.878270 0.1148 BFGS: 158 11:30:25 -60.883207 0.1252 BFGS: 159 11:30:25 -60.888458 0.1344 BFGS: 160 11:30:26 -60.894002 0.1425 BFGS: 161 11:30:26 -60.899818 0.1494 BFGS: 162 11:30:26 -60.905882 0.1550 BFGS: 163 11:30:27 -60.912164 0.1595 BFGS: 164 11:30:27 -60.918541 0.1627 BFGS: 165 11:30:27 -60.924879 0.1646 BFGS: 166 11:30:27 -60.931156 0.1654 BFGS: 167 11:30:28 -60.937351 0.1650 BFGS: 168 11:30:28 -60.943441 0.1637 BFGS: 169 11:30:29 -60.949407 0.1614 BFGS: 170 11:30:29 -60.955228 0.1582 BFGS: 171 11:30:30 -60.960889 0.1543 BFGS: 172 11:30:30 -60.966374 0.1496 BFGS: 173 11:30:31 -60.971670 0.1443 BFGS: 174 11:30:31 -60.976766 0.1384 BFGS: 175 11:30:31 -60.981653 0.1319 BFGS: 176 11:30:32 -60.986325 0.1249 BFGS: 177 11:30:32 -60.990778 0.1175 BFGS: 178 11:30:32 -60.995010 0.1098 BFGS: 179 11:30:33 -60.999023 0.1017 BFGS: 180 11:30:33 -61.002819 0.0933 BFGS: 181 11:30:33 -61.006405 0.0847 BFGS: 182 11:30:34 -61.009789 0.0758 BFGS: 183 11:30:34 -61.012983 0.0734 BFGS: 184 11:30:34 -61.016001 0.0718 BFGS: 185 11:30:35 -61.018859 0.0702 BFGS: 186 11:30:35 -61.021580 0.0687 BFGS: 187 11:30:36 -61.024188 0.0673 BFGS: 188 11:30:36 -61.026710 0.0661 BFGS: 189 11:30:36 -61.029179 0.0688 BFGS: 190 11:30:36 -61.031631 0.0712 BFGS: 191 11:30:37 -61.034108 0.0733 BFGS: 192 11:30:37 -61.036653 0.0751 BFGS: 193 11:30:37 -61.039314 0.0766 BFGS: 194 11:30:37 -61.042144 0.0776 BFGS: 195 11:30:38 -61.045198 0.0783 BFGS: 196 11:30:38 -61.048536 0.0784 BFGS: 197 11:30:39 -61.052226 0.0779 BFGS: 198 11:30:39 -61.056343 0.0767 BFGS: 199 11:30:39 -61.060982 0.0818 BFGS: 200 11:30:39 -61.066261 0.0877 BFGS: 201 11:30:40 -61.072346 0.0923 BFGS: 202 11:30:40 -61.079492 0.0948 BFGS: 203 11:30:41 -61.087200 0.0933 BFGS: 204 11:30:41 -61.095456 0.0835 BFGS: 205 11:30:41 -61.100578 0.0778 BFGS: 206 11:30:42 -61.103033 0.0744 BFGS: 207 11:30:42 -61.104902 0.0706 BFGS: 208 11:30:42 -61.106526 0.0666 BFGS: 209 11:30:42 -61.107923 0.0623 BFGS: 210 11:30:43 -61.109076 0.0577 BFGS: 211 11:30:43 -61.109948 0.0525 BFGS: 212 11:30:44 -61.110502 0.0486 BFGS: 213 11:30:44 -61.111265 0.0451 BFGS: 214 11:30:45 -61.112716 0.0477 BFGS: 215 11:30:46 -61.114223 0.0537 BFGS: 216 11:30:46 -61.115867 0.0568 BFGS: 217 11:30:46 -61.117779 0.0587 BFGS: 218 11:30:46 -61.119903 0.0568 BFGS: 219 11:30:47 -61.122389 0.0525 BFGS: 220 11:30:47 -61.124750 0.0389 BFGS: 221 11:30:47 -61.126340 0.0257 BFGS: 222 11:30:48 -61.127182 0.0154 BFGS: 223 11:30:48 -61.127606 0.0140 BFGS: 224 11:30:49 -61.127864 0.0145 BFGS: 225 11:30:49 -61.127917 0.0153 BFGS: 226 11:30:49 -61.127969 0.0160 BFGS: 227 11:30:50 -61.128004 0.0161 BFGS: 228 11:30:50 -61.128059 0.0161 BFGS: 229 11:30:50 -61.128154 0.0161 BFGS: 230 11:30:51 -61.128354 0.0162 BFGS: 231 11:30:51 -61.128750 0.0201 BFGS: 232 11:30:51 -61.129475 0.0254 BFGS: 233 11:30:52 -61.130410 0.0301 BFGS: 234 11:30:53 -61.131312 0.0275 BFGS: 235 11:30:53 -61.131843 0.0164 BFGS: 236 11:30:54 -61.131980 0.0135 BFGS: 237 11:30:54 -61.132072 0.0137 BFGS: 238 11:30:54 -61.132161 0.0140 BFGS: 239 11:30:54 -61.132343 0.0157 BFGS: 240 11:30:55 -61.132668 0.0244 BFGS: 241 11:30:55 -61.133325 0.0352 BFGS: 242 11:30:56 -61.134051 0.0409 BFGS: 243 11:30:56 -61.134881 0.0439 BFGS: 244 11:30:57 -61.135795 0.0451 BFGS: 245 11:30:58 -61.136764 0.0450 BFGS: 246 11:30:58 -61.137762 0.0439 BFGS: 247 11:30:58 -61.138762 0.0418 BFGS: 248 11:30:59 -61.139735 0.0387 BFGS: 249 11:30:59 -61.140656 0.0349 BFGS: 250 11:30:59 -61.141498 0.0303 BFGS: 251 11:31:00 -61.142233 0.0249 BFGS: 252 11:31:00 -61.142835 0.0188 BFGS: 253 11:31:00 -61.143274 0.0185 BFGS: 254 11:31:01 -61.143520 0.0204 BFGS: 255 11:31:01 -61.143574 0.0211 BFGS: 256 11:31:02 -61.143624 0.0214 BFGS: 257 11:31:03 -61.143757 0.0216 BFGS: 258 11:31:04 -61.143984 0.0215 BFGS: 259 11:31:04 -61.144470 0.0226 BFGS: 260 11:31:04 -61.145464 0.0235 BFGS: 261 11:31:05 -61.147015 0.0262 BFGS: 262 11:31:05 -61.148136 0.0221 BFGS: 263 11:31:05 -61.149113 0.0204 BFGS: 264 11:31:06 -61.149987 0.0193 BFGS: 265 11:31:06 -61.150784 0.0182 BFGS: 266 11:31:06 -61.151501 0.0184 BFGS: 267 11:31:06 -61.152149 0.0187 BFGS: 268 11:31:06 -61.152721 0.0191 BFGS: 269 11:31:07 -61.153224 0.0196 BFGS: 270 11:31:07 -61.153651 0.0202 BFGS: 271 11:31:08 -61.154008 0.0209 BFGS: 272 11:31:08 -61.154290 0.0217 BFGS: 273 11:31:09 -61.154504 0.0225 BFGS: 274 11:31:09 -61.154648 0.0235 BFGS: 275 11:31:10 -61.154731 0.0242 BFGS: 276 11:31:11 -61.154779 0.0254 BFGS: 277 11:31:11 -61.154841 0.0257 BFGS: 278 11:31:12 -61.155068 0.0263 BFGS: 279 11:31:12 -61.155405 0.0268 BFGS: 280 11:31:12 -61.155846 0.0272 BFGS: 281 11:31:13 -61.156381 0.0274 BFGS: 282 11:31:13 -61.156996 0.0275 BFGS: 283 11:31:14 -61.157680 0.0275 BFGS: 284 11:31:15 -61.158421 0.0274 BFGS: 285 11:31:15 -61.159210 0.0272 BFGS: 286 11:31:16 -61.160037 0.0270 BFGS: 287 11:31:16 -61.160894 0.0266 BFGS: 288 11:31:16 -61.161773 0.0263 BFGS: 289 11:31:17 -61.162668 0.0259 BFGS: 290 11:31:17 -61.163571 0.0254 BFGS: 291 11:31:18 -61.164477 0.0250 BFGS: 292 11:31:18 -61.165380 0.0245 BFGS: 293 11:31:19 -61.166275 0.0240 BFGS: 294 11:31:19 -61.167160 0.0235 BFGS: 295 11:31:19 -61.168030 0.0229 BFGS: 296 11:31:19 -61.168883 0.0224 BFGS: 297 11:31:20 -61.169719 0.0219 BFGS: 298 11:31:20 -61.170534 0.0214 BFGS: 299 11:31:21 -61.171330 0.0209 BFGS: 300 11:31:21 -61.172105 0.0204 BFGS: 301 11:31:22 -61.172861 0.0199 BFGS: 302 11:31:22 -61.173597 0.0194 BFGS: 303 11:31:22 -61.174315 0.0190 BFGS: 304 11:31:22 -61.175015 0.0185 BFGS: 305 11:31:23 -61.175700 0.0181 BFGS: 306 11:31:23 -61.176369 0.0177 BFGS: 307 11:31:23 -61.177025 0.0173 BFGS: 308 11:31:23 -61.177668 0.0170 BFGS: 309 11:31:23 -61.178301 0.0166 BFGS: 310 11:31:23 -61.178925 0.0163 BFGS: 311 11:31:24 -61.179541 0.0160 BFGS: 312 11:31:24 -61.180151 0.0157 BFGS: 313 11:31:25 -61.180755 0.0154 BFGS: 314 11:31:25 -61.181357 0.0151 BFGS: 315 11:31:26 -61.181955 0.0148 BFGS: 316 11:31:26 -61.182555 0.0145 BFGS: 317 11:31:26 -61.183153 0.0143 BFGS: 318 11:31:26 -61.183722 0.0141 BFGS: 319 11:31:26 -61.184334 0.0138 BFGS: 320 11:31:27 -61.184938 0.0136 BFGS: 321 11:31:27 -61.185546 0.0140 BFGS: 322 11:31:27 -61.186156 0.0144 BFGS: 323 11:31:28 -61.186768 0.0148 BFGS: 324 11:31:28 -61.187385 0.0152 BFGS: 325 11:31:28 -61.188005 0.0155 BFGS: 326 11:31:28 -61.188631 0.0158 BFGS: 327 11:31:29 -61.189261 0.0161 BFGS: 328 11:31:29 -61.189897 0.0163 BFGS: 329 11:31:29 -61.190537 0.0166 BFGS: 330 11:31:30 -61.191182 0.0168 BFGS: 331 11:31:30 -61.191831 0.0171 BFGS: 332 11:31:30 -61.192484 0.0173 BFGS: 333 11:31:30 -61.193140 0.0175 BFGS: 334 11:31:30 -61.193797 0.0177 BFGS: 335 11:31:31 -61.194456 0.0179 BFGS: 336 11:31:31 -61.195115 0.0180 BFGS: 337 11:31:31 -61.195772 0.0182 BFGS: 338 11:31:31 -61.196427 0.0185 BFGS: 339 11:31:32 -61.197085 0.0187 BFGS: 340 11:31:32 -61.197743 0.0189 BFGS: 341 11:31:33 -61.198402 0.0191 BFGS: 342 11:31:33 -61.199060 0.0192 BFGS: 343 11:31:34 -61.199717 0.0193 BFGS: 344 11:31:34 -61.200372 0.0194 BFGS: 345 11:31:34 -61.201022 0.0193 BFGS: 346 11:31:35 -61.201667 0.0193 BFGS: 347 11:31:35 -61.202305 0.0191 BFGS: 348 11:31:36 -61.202934 0.0189 BFGS: 349 11:31:36 -61.203552 0.0186 BFGS: 350 11:31:36 -61.204154 0.0183 BFGS: 351 11:31:37 -61.204740 0.0178 BFGS: 352 11:31:37 -61.205304 0.0173 BFGS: 353 11:31:38 -61.205845 0.0166 BFGS: 354 11:31:38 -61.206358 0.0159 BFGS: 355 11:31:38 -61.206843 0.0149 BFGS: 356 11:31:39 -61.207292 0.0140 BFGS: 357 11:31:39 -61.207704 0.0126 BFGS: 358 11:31:40 -61.208072 0.0116 BFGS: 359 11:31:40 -61.208396 0.0096 BFGS: 360 11:31:40 -61.208662 0.0088 BFGS: 361 11:31:41 -61.208877 0.0053 BFGS: 362 11:31:41 -61.209018 0.0060 BFGS: 363 11:31:41 -61.209088 0.0036 BFGS: 364 11:31:42 -61.209103 0.0030 BFGS: 365 11:31:42 -61.209107 0.0015 BFGS: 366 11:31:42 -61.209111 0.0014 BFGS: 367 11:31:42 -61.209113 0.0011 BFGS: 368 11:31:42 -61.209114 0.0004 BFGS: 369 11:31:43 -61.209114 0.0003 BFGS: 370 11:31:43 -61.209114 0.0002 BFGS: 371 11:31:44 -61.209114 0.0001 BFGS: 372 11:31:44 -61.209114 0.0000 BFGS: 373 11:31:44 -61.209114 0.0000 BFGS: 374 11:31:44 -61.209114 0.0000 BFGS: 375 11:31:45 -61.209114 0.0000 BFGS: 376 11:31:46 -61.209114 0.0000 BFGS: 377 11:31:46 -61.209114 0.0000 BFGS: 378 11:31:46 -61.209114 0.0000 BFGS: 379 11:31:47 -61.209114 0.0000 BFGS: 380 11:31:47 -61.209114 0.0000 BFGS: 381 11:31:48 -61.209114 0.0000 BFGS: 382 11:31:48 -61.209114 0.0000 BFGS: 383 11:31:48 -61.209114 0.0000 BFGS: 384 11:31:48 -61.209114 0.0000 BFGS: 385 11:31:48 -61.209114 0.0000 BFGS: 386 11:31:48 -61.209114 0.0000 BFGS: 387 11:31:49 -61.209114 0.0000 BFGS: 388 11:31:49 -61.209114 0.0000 Minimization converged after 388 steps. Maximum force component: 5.354665036770842e-09 eV/Angstrom Maximum stress component: 9.999017308588824e-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([[13.997012258017316, 6.610539351936005e-17, -2.1977782205419563], [3.497507188485518e-17, 6.596202699609031, -4.825785653179404e-17], [-9.617867259492417, -1.0921672634769557e-16, 13.908438014854896]]) forces = [[-1.09513263e-09 -5.21503314e-10 -5.61627322e-10] [ 1.09513263e-09 -5.21503314e-10 5.61627322e-10] [-1.09513263e-09 -5.21503314e-10 -5.61627322e-10] [ 1.09513263e-09 -5.21503314e-10 5.61627322e-10] [ 1.09513263e-09 5.21503314e-10 5.61627322e-10] [-1.09513263e-09 5.21503314e-10 -5.61627322e-10] [ 1.09513263e-09 5.21503314e-10 5.61627322e-10] [-1.09513263e-09 5.21503314e-10 -5.61627322e-10] [-4.93892312e-10 -3.07426087e-10 -2.21720219e-10] [ 4.93892312e-10 -3.07426087e-10 2.21720219e-10] [-4.93892312e-10 -3.07426087e-10 -2.21720219e-10] [ 4.93892312e-10 -3.07426087e-10 2.21720219e-10] [ 4.93892312e-10 3.07426087e-10 2.21720219e-10] [-4.93892312e-10 3.07426087e-10 -2.21720219e-10] [ 4.93892312e-10 3.07426087e-10 2.21720219e-10] [-4.93892312e-10 3.07426087e-10 -2.21720219e-10] [ 2.97852438e-09 7.50740093e-10 -4.25341632e-10] [-2.97852438e-09 7.50740093e-10 4.25341632e-10] [ 2.97852438e-09 7.50740093e-10 -4.25341632e-10] [-2.97852438e-09 7.50740093e-10 4.25341632e-10] [-2.97852438e-09 -7.50740093e-10 4.25341632e-10] [ 2.97852438e-09 -7.50740093e-10 -4.25341632e-10] [-2.97852438e-09 -7.50740093e-10 4.25341632e-10] [ 2.97852438e-09 -7.50740093e-10 -4.25341632e-10] [-3.66629394e-10 5.20583163e-10 5.35466504e-09] [ 3.66629394e-10 5.20583163e-10 -5.35466504e-09] [-3.66629394e-10 5.20583163e-10 5.35466504e-09] [ 3.66629394e-10 5.20583163e-10 -5.35466504e-09] [ 3.66629394e-10 -5.20583163e-10 -5.35466504e-09] [-3.66629394e-10 -5.20583163e-10 5.35466504e-09] [ 3.66629394e-10 -5.20583163e-10 -5.35466504e-09] [-3.66629394e-10 -5.20583163e-10 5.35466504e-09]] stress = [-8.41640784e-12 -3.69918109e-11 -9.99901731e-11 -8.56651100e-27 2.52724085e-11 5.77394061e-29] energy per atom = -1.8774174680382403 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0