element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 03:58:48 -1290.680386 29.550620 BFGS: 1 03:58:48 -1296.470691 29.351505 BFGS: 2 03:58:48 -1300.453261 29.177881 BFGS: 3 03:58:49 -1303.410455 29.019829 BFGS: 4 03:58:49 -1305.681607 28.872417 BFGS: 5 03:58:49 -1307.451887 28.733772 BFGS: 6 03:58:49 -1308.823029 28.602423 BFGS: 7 03:58:49 -1309.916375 28.475511 BFGS: 8 03:58:49 -1310.755173 28.352891 BFGS: 9 03:58:49 -1311.413264 28.233377 BFGS: 10 03:58:50 -1311.905146 28.116756 BFGS: 11 03:58:50 -1312.260272 28.002363 BFGS: 12 03:58:50 -1312.499223 27.889983 BFGS: 13 03:58:50 -1312.637654 27.779271 BFGS: 14 03:58:50 -1312.691445 26.788968 BFGS: 15 03:58:50 -1313.057799 26.677858 BFGS: 16 03:58:51 -1313.297849 26.569009 BFGS: 17 03:58:51 -1313.452347 26.461487 BFGS: 18 03:58:51 -1313.526079 26.355582 BFGS: 19 03:58:51 -1313.542811 26.250552 BFGS: 20 03:58:51 -1313.487640 26.147046 BFGS: 21 03:58:52 -1313.386528 26.044480 BFGS: 22 03:58:52 -1313.251918 25.942608 BFGS: 23 03:58:52 -1313.079581 25.841767 BFGS: 24 03:58:52 -1312.873181 25.742019 BFGS: 25 03:58:52 -1312.656783 25.642515 BFGS: 26 03:58:52 -1312.421609 25.543850 BFGS: 27 03:58:53 -1312.195567 25.445155 BFGS: 28 03:58:53 -1311.960012 25.347202 BFGS: 29 03:58:53 -1311.746099 25.249136 BFGS: 30 03:58:53 -1311.541113 25.151462 BFGS: 31 03:58:53 -1311.351632 25.053968 BFGS: 32 03:58:54 -1311.182863 24.956447 BFGS: 33 03:58:54 -1311.021899 24.859225 BFGS: 34 03:58:54 -1310.875992 24.762268 BFGS: 35 03:58:54 -1310.752175 24.665233 BFGS: 36 03:58:54 -1310.628682 24.568941 BFGS: 37 03:58:54 -1310.529361 24.472337 BFGS: 38 03:58:55 -1310.436133 24.376190 BFGS: 39 03:58:55 -1310.356143 24.280172 BFGS: 40 03:58:55 -1310.284010 24.184484 BFGS: 41 03:58:55 -1310.214393 24.089252 BFGS: 42 03:58:55 -1310.150230 23.994447 BFGS: 43 03:58:55 -1310.090222 23.900044 BFGS: 44 03:58:56 -1310.037574 23.805822 BFGS: 45 03:58:56 -1309.982762 23.712045 BFGS: 46 03:58:56 -1309.928987 23.618758 BFGS: 47 03:58:56 -1309.879095 23.525715 BFGS: 48 03:58:56 -1309.824340 23.433108 BFGS: 49 03:58:56 -1309.767866 23.341022 BFGS: 50 03:58:56 -1309.708736 23.249324 BFGS: 51 03:58:57 -1309.642348 23.158109 BFGS: 52 03:58:57 -1309.575768 23.067149 BFGS: 53 03:58:57 -1309.500468 22.976667 BFGS: 54 03:58:57 -1309.423814 22.886447 BFGS: 55 03:58:57 -1309.330639 22.797016 BFGS: 56 03:58:57 -1309.241394 22.707619 BFGS: 57 03:58:57 -1309.140976 22.618808 BFGS: 58 03:58:57 -1309.037254 22.530214 BFGS: 59 03:58:58 -1308.916931 22.442055 BFGS: 60 03:58:58 -1308.801078 22.354043 BFGS: 61 03:58:58 -1308.672112 22.266504 BFGS: 62 03:58:58 -1308.538432 22.179212 BFGS: 63 03:58:58 -1308.387428 22.092717 BFGS: 64 03:58:58 -1308.227332 22.006872 BFGS: 65 03:58:58 -1308.053837 21.921885 BFGS: 66 03:58:59 -1307.879415 21.837355 BFGS: 67 03:58:59 -1307.695785 21.753377 BFGS: 68 03:58:59 -1307.502633 21.670103 BFGS: 69 03:58:59 -1307.304283 21.587459 BFGS: 70 03:58:59 -1307.096586 21.505485 BFGS: 71 03:58:59 -1306.875357 21.424370 BFGS: 72 03:58:59 -1306.649159 21.343737 BFGS: 73 03:58:59 -1306.409607 21.263800 BFGS: 74 03:59:00 -1306.161233 21.184587 BFGS: 75 03:59:00 -1305.903995 21.106097 BFGS: 76 03:59:00 -1305.633860 21.028456 BFGS: 77 03:59:00 -1305.363688 20.951099 BFGS: 78 03:59:00 -1305.068577 20.875064 BFGS: 79 03:59:00 -1304.773926 20.799272 BFGS: 80 03:59:01 -1304.467370 20.724126 BFGS: 81 03:59:01 -1304.153356 20.649847 BFGS: 82 03:59:01 -1303.846054 21.368037 BFGS: 83 03:59:01 -1303.532764 20.500340 BFGS: 84 03:59:01 -1303.366537 20.425616 BFGS: 85 03:59:01 -1303.179467 20.351707 BFGS: 86 03:59:02 -1302.977431 20.278384 BFGS: 87 03:59:02 -1302.757786 20.205846 BFGS: 88 03:59:02 -1302.520026 20.134016 BFGS: 89 03:59:02 -1302.267415 20.062841 BFGS: 90 03:59:02 -1302.001164 19.992293 BFGS: 91 03:59:02 -1301.724612 19.922276 BFGS: 92 03:59:02 -1301.432498 19.852925 BFGS: 93 03:59:03 -1301.125949 19.784387 BFGS: 94 03:59:03 -1300.814127 19.716285 BFGS: 95 03:59:03 -1300.498121 19.648530 BFGS: 96 03:59:03 -1300.166171 19.581444 BFGS: 97 03:59:03 -1299.831661 19.514874 BFGS: 98 03:59:03 -1299.491319 19.448690 BFGS: 99 03:59:04 -1299.141700 19.383103 BFGS: 100 03:59:04 -1298.795951 19.317752 BFGS: 101 03:59:04 -1298.446464 19.252821 BFGS: 102 03:59:04 -1298.091901 19.188359 BFGS: 103 03:59:04 -1297.732744 19.124372 BFGS: 104 03:59:04 -1297.371708 19.060657 BFGS: 105 03:59:04 -1297.009453 18.997278 BFGS: 106 03:59:05 -1296.646500 18.934330 BFGS: 107 03:59:05 -1296.287526 18.871491 BFGS: 108 03:59:05 -1295.920502 18.809242 BFGS: 109 03:59:05 -1295.562500 18.746946 BFGS: 110 03:59:05 -1295.201492 18.684963 BFGS: 111 03:59:05 -1294.841899 18.623214 BFGS: 112 03:59:05 -1294.480213 18.561724 BFGS: 113 03:59:06 -1294.124790 18.500333 BFGS: 114 03:59:06 -1293.767551 18.439168 BFGS: 115 03:59:06 -1293.417051 18.377985 BFGS: 116 03:59:06 -1293.064832 18.316903 BFGS: 117 03:59:06 -1292.663631 18.258554 BFGS: 118 03:59:06 -1292.325203 18.197655 BFGS: 119 03:59:06 -1291.985382 18.137020 BFGS: 120 03:59:07 -1291.645822 18.076470 BFGS: 121 03:59:07 -1291.310724 18.015988 BFGS: 122 03:59:07 -1290.973233 17.955652 BFGS: 123 03:59:07 -1290.637337 17.895442 BFGS: 124 03:59:07 -1290.310702 17.835015 BFGS: 125 03:59:07 -1289.984445 17.774689 BFGS: 126 03:59:07 -1289.653746 17.714622 BFGS: 127 03:59:08 -1289.324219 17.654604 BFGS: 128 03:59:08 -1288.995027 17.594661 BFGS: 129 03:59:08 -1288.665541 18.254902 BFGS: 130 03:59:08 -1288.255310 17.474803 BFGS: 131 03:59:08 -1287.950578 17.415187 BFGS: 132 03:59:08 -1287.635653 17.355850 BFGS: 133 03:59:09 -1287.305923 17.296839 BFGS: 134 03:59:09 -1286.963080 17.238365 BFGS: 135 03:59:09 -1286.615105 17.179971 BFGS: 136 03:59:09 -1286.255041 17.121934 BFGS: 137 03:59:09 -1285.878571 17.064403 BFGS: 138 03:59:09 -1285.483473 17.007397 BFGS: 139 03:59:09 -1285.086108 16.950679 BFGS: 140 03:59:10 -1284.663569 16.894557 BFGS: 141 03:59:10 -1284.240483 16.838537 BFGS: 142 03:59:10 -1283.804465 16.782947 BFGS: 143 03:59:10 -1283.353566 16.727881 BFGS: 144 03:59:10 -1282.885960 16.673424 BFGS: 145 03:59:10 -1282.404108 16.619408 BFGS: 146 03:59:11 -1281.910413 16.565924 BFGS: 147 03:59:11 -1281.413567 16.512553 BFGS: 148 03:59:11 -1280.905826 16.459623 BFGS: 149 03:59:11 -1280.379458 16.407443 BFGS: 150 03:59:11 -1279.847658 16.355436 BFGS: 151 03:59:11 -1279.311063 16.303787 BFGS: 152 03:59:12 -1278.766088 16.252555 BFGS: 153 03:59:12 -1278.209510 16.201873 BFGS: 154 03:59:12 -1277.654369 16.151294 BFGS: 155 03:59:12 -1277.081054 16.101421 BFGS: 156 03:59:12 -1276.506895 16.051737 BFGS: 157 03:59:12 -1275.932570 16.002381 BFGS: 158 03:59:12 -1275.342514 15.953714 BFGS: 159 03:59:13 -1274.762556 15.905007 BFGS: 160 03:59:13 -1274.181047 15.856590 BFGS: 161 03:59:13 -1273.598984 15.808442 BFGS: 162 03:59:13 -1273.021513 15.760430 BFGS: 163 03:59:13 -1272.441111 15.712687 BFGS: 164 03:59:13 -1271.854021 15.665434 BFGS: 165 03:59:14 -1271.279320 15.618125 BFGS: 166 03:59:14 -1270.708838 15.570955 BFGS: 167 03:59:14 -1270.139247 15.524030 BFGS: 168 03:59:14 -1269.579800 15.477049 BFGS: 169 03:59:14 -1269.027072 15.430105 BFGS: 170 03:59:14 -1268.482053 15.383161 BFGS: 171 03:59:14 -1267.934841 15.336486 BFGS: 172 03:59:15 -1267.398650 15.289463 BFGS: 173 03:59:15 -1266.879929 15.242191 BFGS: 174 03:59:15 -1266.370762 15.194862 BFGS: 175 03:59:15 -1265.871028 15.147355 BFGS: 176 03:59:15 -1265.380552 15.099637 BFGS: 177 03:59:15 -1264.898620 15.051690 BFGS: 178 03:59:15 -1264.424905 15.003499 BFGS: 179 03:59:16 -1263.952702 14.955171 BFGS: 180 03:59:16 -1263.493925 14.906494 BFGS: 181 03:59:16 -1263.037808 14.857665 BFGS: 182 03:59:16 -1262.592141 14.808534 BFGS: 183 03:59:16 -1262.152157 14.759203 BFGS: 184 03:59:16 -1261.717448 14.709815 BFGS: 185 03:59:17 -1261.287428 14.660120 BFGS: 186 03:59:17 -1260.857224 14.610289 BFGS: 187 03:59:17 -1260.433465 14.560332 BFGS: 188 03:59:17 -1260.013522 14.510252 BFGS: 189 03:59:17 -1259.595881 14.460165 BFGS: 190 03:59:17 -1259.179729 14.409933 BFGS: 191 03:59:17 -1258.760539 14.359730 BFGS: 192 03:59:18 -1258.345950 14.309430 BFGS: 193 03:59:18 -1257.931261 14.259124 BFGS: 194 03:59:18 -1257.507826 14.209028 BFGS: 195 03:59:18 -1257.091645 14.158765 BFGS: 196 03:59:18 -1256.674201 14.108548 BFGS: 197 03:59:18 -1256.250743 14.058495 BFGS: 198 03:59:18 -1255.829426 14.008413 BFGS: 199 03:59:19 -1255.402686 13.958562 BFGS: 200 03:59:19 -1254.976443 13.908666 BFGS: 201 03:59:19 -1254.545234 13.858880 BFGS: 202 03:59:19 -1254.108912 13.809283 BFGS: 203 03:59:19 -1253.671316 13.759799 BFGS: 204 03:59:19 -1253.232715 13.710382 BFGS: 205 03:59:20 -1252.782372 13.661372 BFGS: 206 03:59:20 -1252.332405 13.612339 BFGS: 207 03:59:20 -1251.879017 13.563500 BFGS: 208 03:59:20 -1251.422120 13.514778 BFGS: 209 03:59:20 -1250.961640 13.466218 BFGS: 210 03:59:20 -1250.501583 13.417647 BFGS: 211 03:59:20 -1250.037782 13.369220 BFGS: 212 03:59:21 -1249.566492 13.320970 BFGS: 213 03:59:21 -1249.091527 13.272946 BFGS: 214 03:59:21 -1248.617093 13.224934 BFGS: 215 03:59:21 -1248.139327 13.177056 BFGS: 216 03:59:21 -1247.657780 13.129311 BFGS: 217 03:59:21 -1247.173009 13.081693 BFGS: 218 03:59:22 -1246.680630 13.034306 BFGS: 219 03:59:22 -1246.188966 12.986936 BFGS: 220 03:59:22 -1245.694050 12.939681 BFGS: 221 03:59:22 -1245.191523 12.892675 BFGS: 222 03:59:22 -1244.685858 12.845702 BFGS: 223 03:59:22 -1244.176706 12.798866 BFGS: 224 03:59:23 -1243.668428 12.752041 BFGS: 225 03:59:23 -1243.148636 12.705533 BFGS: 226 03:59:23 -1242.625511 12.659133 BFGS: 227 03:59:23 -1242.102990 12.612733 BFGS: 228 03:59:23 -1241.581212 12.566274 BFGS: 229 03:59:23 -1241.051864 12.519936 BFGS: 230 03:59:23 -1240.514673 12.473838 BFGS: 231 03:59:24 -1239.982048 12.427641 BFGS: 232 03:59:24 -1239.445743 12.381525 BFGS: 233 03:59:24 -1238.909690 12.335367 BFGS: 234 03:59:24 -1238.365311 12.289416 BFGS: 235 03:59:24 -1237.816922 12.243542 BFGS: 236 03:59:24 -1237.255952 12.198011 BFGS: 237 03:59:24 -1236.694672 12.152351 BFGS: 238 03:59:25 -1236.132640 12.106715 BFGS: 239 03:59:25 -1235.561731 12.061160 BFGS: 240 03:59:25 -1234.991821 12.015700 BFGS: 241 03:59:25 -1234.414573 11.970310 BFGS: 242 03:59:25 -1233.827659 11.925096 BFGS: 243 03:59:25 -1233.239179 11.879882 BFGS: 244 03:59:26 -1232.644573 11.834765 BFGS: 245 03:59:26 -1232.039527 11.789906 BFGS: 246 03:59:26 -1231.432160 11.744993 BFGS: 247 03:59:26 -1230.813706 11.700350 BFGS: 248 03:59:26 -1230.192190 11.655663 BFGS: 249 03:59:26 -1229.555083 11.611305 BFGS: 250 03:59:26 -1228.914362 11.567079 BFGS: 251 03:59:27 -1228.265615 11.522847 BFGS: 252 03:59:27 -1227.612741 11.478685 BFGS: 253 03:59:27 -1226.943035 11.434817 BFGS: 254 03:59:27 -1226.272771 11.390874 BFGS: 255 03:59:27 -1225.589269 11.347307 BFGS: 256 03:59:27 -1224.900307 11.303875 BFGS: 257 03:59:27 -1224.194285 11.260773 BFGS: 258 03:59:28 -1223.485889 11.217633 BFGS: 259 03:59:28 -1222.767408 11.174692 BFGS: 260 03:59:28 -1222.036402 11.131962 BFGS: 261 03:59:28 -1221.288976 11.089617 BFGS: 262 03:59:28 -1220.534863 11.047392 BFGS: 263 03:59:28 -1219.774046 11.005319 BFGS: 264 03:59:28 -1219.002330 10.963482 BFGS: 265 03:59:29 -1218.211184 10.922058 BFGS: 266 03:59:29 -1217.413013 10.880876 BFGS: 267 03:59:29 -1216.607808 10.839792 BFGS: 268 03:59:29 -1215.787121 10.799113 BFGS: 269 03:59:29 -1214.955165 10.758702 BFGS: 270 03:59:29 -1214.111967 10.718562 BFGS: 271 03:59:30 -1213.261640 10.678540 BFGS: 272 03:59:30 -1212.398113 10.638849 BFGS: 273 03:59:30 -1211.525635 10.599377 BFGS: 274 03:59:30 -1210.625652 10.560404 BFGS: 275 03:59:30 -1209.731296 10.521491 BFGS: 276 03:59:30 -1208.817990 10.483167 BFGS: 277 03:59:30 -1207.902336 10.444811 BFGS: 278 03:59:31 -1206.972188 10.406815 BFGS: 279 03:59:31 -1206.031813 10.369157 BFGS: 280 03:59:31 -1205.081489 10.331703 BFGS: 281 03:59:31 -1204.121435 10.294589 BFGS: 282 03:59:31 -1203.155934 10.257668 BFGS: 283 03:59:31 -1202.177101 10.220998 BFGS: 284 03:59:31 -1201.193262 10.184515 BFGS: 285 03:59:32 -1200.190475 10.148458 BFGS: 286 03:59:32 -1199.189397 10.112477 BFGS: 287 03:59:32 -1198.180063 10.076743 BFGS: 288 03:59:32 -1197.160744 10.041305 BFGS: 289 03:59:32 -1196.135682 10.006045 BFGS: 290 03:59:32 -1195.094928 9.971164 BFGS: 291 03:59:33 -1194.055215 9.936360 BFGS: 292 03:59:33 -1193.008568 9.901776 BFGS: 293 03:59:33 -1191.951216 9.867549 BFGS: 294 03:59:33 -1190.887493 9.833519 BFGS: 295 03:59:33 -1189.817626 9.799668 BFGS: 296 03:59:33 -1188.746101 9.765898 BFGS: 297 03:59:34 -1187.654643 9.361671 BFGS: 298 03:59:34 -1186.585588 9.328939 BFGS: 299 03:59:34 -1185.508552 9.306243 BFGS: 300 03:59:34 -1184.429933 9.285472 BFGS: 301 03:59:34 -1183.337278 9.012446 BFGS: 302 03:59:34 -1182.258874 8.992190 BFGS: 303 03:59:34 -1181.175009 8.971992 BFGS: 304 03:59:35 -1180.086426 8.951843 BFGS: 305 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9831 04:35:21 -703.116927 0.055770 BFGS: 9832 04:35:22 -702.888949 0.016010 BFGS: 9833 04:35:22 -702.939201 0.015678 BFGS: 9834 04:35:22 -703.167177 0.056114 BFGS: 9835 04:35:22 -702.988401 0.015353 BFGS: 9836 04:35:22 -703.026233 0.015102 BFGS: 9837 04:35:23 -703.254307 0.056713 BFGS: 9838 04:35:23 -703.076265 0.055491 BFGS: 9839 04:35:23 -702.848276 0.016279 BFGS: 9840 04:35:23 -702.899378 0.015941 BFGS: 9841 04:35:23 -703.127391 0.055841 BFGS: 9842 04:35:23 -702.949420 0.015611 BFGS: 9843 04:35:24 -702.987722 0.015357 BFGS: 9844 04:35:24 -703.215814 0.056449 BFGS: 9845 04:35:24 -703.035928 0.015038 BFGS: 9846 04:35:24 -703.075845 0.055488 BFGS: 9847 04:35:24 -703.043877 0.014986 BFGS: 9848 04:35:24 -703.050113 0.014944 BFGS: 9849 04:35:25 -703.278320 0.056879 BFGS: 9850 04:35:25 -703.099670 0.055651 BFGS: 9851 04:35:25 -702.871573 0.016126 BFGS: 9852 04:35:25 -702.922213 0.015791 BFGS: 9853 04:35:25 -703.150359 0.056000 BFGS: 9854 04:35:26 -702.971806 0.015463 BFGS: 9855 04:35:26 -703.009864 0.015211 BFGS: 9856 04:35:26 -703.238041 0.056602 BFGS: 9857 04:35:26 -703.057623 0.014894 BFGS: 9858 04:35:26 -703.097288 0.055635 BFGS: 9859 04:35:27 -703.065441 0.014843 BFGS: 9860 04:35:27 -703.074232 0.055477 BFGS: 9861 04:35:27 -703.066741 0.014834 BFGS: 9862 04:35:27 -703.067764 0.014827 BFGS: 9863 04:35:28 -703.295705 0.056997 BFGS: 9864 04:35:28 -703.116896 0.055770 BFGS: 9865 04:35:28 -702.888967 0.016009 BFGS: 9866 04:35:28 -702.939208 0.015678 BFGS: 9867 04:35:29 -703.167142 0.056114 BFGS: 9868 04:35:29 -702.988399 0.015353 BFGS: 9869 04:35:29 -703.026223 0.015103 BFGS: 9870 04:35:29 -703.254298 0.056713 BFGS: 9871 04:35:30 -703.076256 0.055490 BFGS: 9872 04:35:30 -702.848263 0.016280 BFGS: 9873 04:35:30 -702.899367 0.015942 BFGS: 9874 04:35:30 -703.127383 0.055841 BFGS: 9875 04:35:30 -702.949409 0.015611 BFGS: 9876 04:35:31 -702.987711 0.015358 BFGS: 9877 04:35:31 -703.215809 0.056449 BFGS: 9878 04:35:31 -703.035920 0.015038 BFGS: 9879 04:35:31 -703.075836 0.055488 BFGS: 9880 04:35:32 -703.043868 0.014986 BFGS: 9881 04:35:32 -703.050105 0.014944 BFGS: 9882 04:35:32 -703.278321 0.056879 BFGS: 9883 04:35:32 -703.099664 0.055651 BFGS: 9884 04:35:33 -702.871558 0.016126 BFGS: 9885 04:35:33 -702.922199 0.015791 BFGS: 9886 04:35:33 -703.150352 0.056000 BFGS: 9887 04:35:33 -702.971795 0.015463 BFGS: 9888 04:35:34 -703.009854 0.015211 BFGS: 9889 04:35:34 -703.238044 0.056602 BFGS: 9890 04:35:34 -703.057616 0.014895 BFGS: 9891 04:35:34 -703.097284 0.055635 BFGS: 9892 04:35:35 -703.065436 0.014843 BFGS: 9893 04:35:35 -703.074226 0.055477 BFGS: 9894 04:35:35 -703.066734 0.014834 BFGS: 9895 04:35:35 -703.067758 0.014827 BFGS: 9896 04:35:35 -703.295839 0.057000 BFGS: 9897 04:35:36 -703.116918 0.055770 BFGS: 9898 04:35:36 -702.888940 0.016009 BFGS: 9899 04:35:36 -702.939192 0.015678 BFGS: 9900 04:35:36 -703.167197 0.056115 BFGS: 9901 04:35:36 -702.988399 0.015353 BFGS: 9902 04:35:36 -703.026235 0.015103 BFGS: 9903 04:35:37 -703.254337 0.056713 BFGS: 9904 04:35:37 -703.076274 0.055491 BFGS: 9905 04:35:37 -702.848258 0.016280 BFGS: 9906 04:35:37 -702.899367 0.015942 BFGS: 9907 04:35:37 -703.127408 0.055841 BFGS: 9908 04:35:37 -702.949414 0.015611 BFGS: 9909 04:35:38 -702.987722 0.015358 BFGS: 9910 04:35:38 -703.215840 0.056449 BFGS: 9911 04:35:38 -703.035934 0.015038 BFGS: 9912 04:35:38 -703.075854 0.055488 BFGS: 9913 04:35:38 -703.043883 0.014986 BFGS: 9914 04:35:38 -703.050120 0.014944 BFGS: 9915 04:35:39 -703.278341 0.056879 BFGS: 9916 04:35:39 -703.099679 0.055652 BFGS: 9917 04:35:39 -702.871568 0.016126 BFGS: 9918 04:35:39 -702.922211 0.015791 BFGS: 9919 04:35:39 -703.150366 0.056000 BFGS: 9920 04:35:39 -702.971807 0.015463 BFGS: 9921 04:35:40 -703.009866 0.015211 BFGS: 9922 04:35:40 -703.238055 0.056602 BFGS: 9923 04:35:40 -703.057628 0.014894 BFGS: 9924 04:35:40 -703.097294 0.055635 BFGS: 9925 04:35:40 -703.065447 0.014843 BFGS: 9926 04:35:40 -703.074237 0.055477 BFGS: 9927 04:35:41 -703.066746 0.014834 BFGS: 9928 04:35:41 -703.067770 0.014827 BFGS: 9929 04:35:41 -703.295658 0.056995 BFGS: 9930 04:35:41 -703.116890 0.055770 BFGS: 9931 04:35:41 -702.888994 0.016010 BFGS: 9932 04:35:41 -702.939226 0.015677 BFGS: 9933 04:35:42 -703.167097 0.056113 BFGS: 9934 04:35:42 -702.988404 0.015353 BFGS: 9935 04:35:42 -703.026219 0.015103 BFGS: 9936 04:35:42 -703.254260 0.056712 BFGS: 9937 04:35:42 -703.076244 0.055490 BFGS: 9938 04:35:42 -702.848274 0.016279 BFGS: 9939 04:35:43 -702.899373 0.015942 BFGS: 9940 04:35:43 -703.127361 0.055841 BFGS: 9941 04:35:43 -702.949409 0.015611 BFGS: 9942 04:35:43 -702.987707 0.015358 BFGS: 9943 04:35:43 -703.215792 0.056448 BFGS: 9944 04:35:43 -703.035913 0.015038 BFGS: 9945 04:35:44 -703.075828 0.055488 BFGS: 9946 04:35:44 -703.043861 0.014986 BFGS: 9947 04:35:44 -703.050097 0.014944 BFGS: 9948 04:35:44 -703.278322 0.056879 BFGS: 9949 04:35:44 -703.099659 0.055651 BFGS: 9950 04:35:44 -702.871544 0.016126 BFGS: 9951 04:35:45 -702.922189 0.015791 BFGS: 9952 04:35:45 -703.150349 0.056000 BFGS: 9953 04:35:45 -702.971785 0.015463 BFGS: 9954 04:35:45 -703.009846 0.015211 BFGS: 9955 04:35:45 -703.238036 0.056602 BFGS: 9956 04:35:45 -703.057609 0.014895 BFGS: 9957 04:35:46 -703.097275 0.055635 BFGS: 9958 04:35:46 -703.065428 0.014843 BFGS: 9959 04:35:46 -703.074218 0.055477 BFGS: 9960 04:35:46 -703.066726 0.014834 BFGS: 9961 04:35:46 -703.067751 0.014827 BFGS: 9962 04:35:46 -703.295790 0.056997 BFGS: 9963 04:35:47 -703.116901 0.055770 BFGS: 9964 04:35:47 -702.888898 0.016011 BFGS: 9965 04:35:47 -702.939155 0.015678 BFGS: 9966 04:35:47 -703.167175 0.056114 BFGS: 9967 04:35:47 -702.988367 0.015353 BFGS: 9968 04:35:47 -703.026207 0.015103 BFGS: 9969 04:35:48 -703.254337 0.056713 BFGS: 9970 04:35:48 -703.076251 0.055490 BFGS: 9971 04:35:48 -702.848207 0.016280 BFGS: 9972 04:35:48 -702.899323 0.015942 BFGS: 9973 04:35:48 -703.127395 0.055842 BFGS: 9974 04:35:48 -702.949379 0.015611 BFGS: 9975 04:35:49 -702.987690 0.015358 BFGS: 9976 04:35:49 -703.215833 0.056449 BFGS: 9977 04:35:49 -703.035909 0.015038 BFGS: 9978 04:35:49 -703.075834 0.055488 BFGS: 9979 04:35:49 -703.043859 0.014986 BFGS: 9980 04:35:49 -703.050097 0.014944 BFGS: 9981 04:35:50 -703.278312 0.056879 BFGS: 9982 04:35:50 -703.099656 0.055651 BFGS: 9983 04:35:50 -702.871543 0.016126 BFGS: 9984 04:35:50 -702.922188 0.015791 BFGS: 9985 04:35:50 -703.150339 0.056000 BFGS: 9986 04:35:50 -702.971782 0.015463 BFGS: 9987 04:35:51 -703.009842 0.015211 BFGS: 9988 04:35:51 -703.238038 0.056602 BFGS: 9989 04:35:51 -703.057606 0.014895 BFGS: 9990 04:35:51 -703.097274 0.055635 BFGS: 9991 04:35:51 -703.065426 0.014843 BFGS: 9992 04:35:51 -703.074216 0.055477 BFGS: 9993 04:35:52 -703.066723 0.014834 BFGS: 9994 04:35:52 -703.067748 0.014827 BFGS: 9995 04:35:52 -703.295821 0.056998 BFGS: 9996 04:35:52 -703.116906 0.055770 BFGS: 9997 04:35:52 -702.888903 0.016010 BFGS: 9998 04:35:52 -702.939160 0.015678 BFGS: 9999 04:35:53 -703.167184 0.056115 BFGS: 10000 04:35:53 -702.988372 0.015353 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.656296985190681e-06 eV/Angstrom Maximum stress component: 8.429565444749067e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.11626079] [0.66666666 0.33333334 0.88373921] [0.33333333 0.66666667 0.62773713] [0.66666666 0.33333334 0.37226287] [0.10498113 0.89501887 0.43967004] [0.10498113 0.20996227 0.43967004] [0.79003773 0.89501887 0.43967004] [0.89501886 0.10498114 0.56032996] [0.20996227 0.10498114 0.56032996] [0.89501886 0.79003773 0.56032996] [0.24659236 0.75340764 0.37843643] [0.24659236 0.49318473 0.37843643] [0.50681527 0.75340764 0.37843643] [0.75340763 0.24659237 0.62156357] [0.49318473 0.24659237 0.62156357] [0.75340763 0.50681527 0.62156357] [0.24364927 0.75635073 0.86648675] [0.24364927 0.48729855 0.86648675] [0.51270145 0.75635073 0.86648675] [0.75635072 0.24364928 0.13351325] [0.48729854 0.24364928 0.13351325] [0.75635072 0.51270146 0.13351325] [0.58036923 0.92932567 0.62179052] [0.07067433 0.65104357 0.62179052] [0.34895643 0.41963077 0.62179052] [0.92932566 0.58036923 0.37820948] [0.65104356 0.07067434 0.37820948] [0.41963077 0.34895644 0.37820948] [0.41963077 0.07067434 0.37820948] [0.92932566 0.34895644 0.37820948] [0.65104356 0.58036923 0.37820948] [0.07067433 0.41963077 0.62179052] [0.34895643 0.92932567 0.62179052] [0.58036923 0.65104357 0.62179052] [0.56633411 0.64449855 0.12349275] [0.35550145 0.92183557 0.12349275] [0.07816443 0.43366589 0.12349275] [0.64449854 0.56633412 0.87650725] [0.92183557 0.35550146 0.87650725] [0.43366588 0.07816443 0.87650725] [0.43366588 0.35550146 0.87650725] [0.64449854 0.07816443 0.87650725] [0.92183557 0.56633412 0.87650725] [0.35550145 0.43366589 0.12349275] [0.07816443 0.64449855 0.12349275] [0.56633411 0.92183557 0.12349275] [0.80900352 0.00494842 0.16222233] [0.99505158 0.80405511 0.16222233] [0.19594489 0.19099648 0.16222233] [0.00494841 0.80900353 0.83777767] [0.8040551 0.99505159 0.83777767] [0.19099647 0.1959449 0.83777767] [0.19099647 0.99505159 0.83777767] [0.00494841 0.1959449 0.83777767] [0.8040551 0.80900353 0.83777767] [0.99505158 0.19099648 0.16222233] [0.19594489 0.00494842 0.16222233] [0.80900352 0.80405511 0.16222233]] cellpar = Cell([[27.50746301181384, 5.632320427367849e-18, 4.614177853884069e-36], [-13.75373150590692, 23.822161761891586, -1.896443497230393e-36], [-1.5744203667411502e-35, -8.711757090011815e-36, 20.687076693951315]]) forces = [[-1.45623297e-21 8.40756495e-22 5.77364177e-06] [ 1.45623297e-21 -8.40756495e-22 -5.77364177e-06] [-2.42705494e-22 -4.87580858e-41 -2.22582485e-06] [ 7.28116483e-22 -8.40756495e-22 2.22582485e-06] [-3.05772100e-08 1.76537604e-08 1.92160780e-06] [ 7.28577125e-22 -3.53075208e-08 1.92160780e-06] [ 3.05772100e-08 1.76537604e-08 1.92160780e-06] [ 3.05772100e-08 -1.76537604e-08 -1.92160780e-06] [-3.05772100e-08 -1.76537604e-08 -1.92160780e-06] [ 2.44187276e-22 3.53075208e-08 -1.92160780e-06] [-7.69355523e-07 4.44187618e-07 1.75090698e-06] [ 9.49243827e-22 -8.88375236e-07 1.75090698e-06] [ 7.69355523e-07 4.44187618e-07 1.75090698e-06] [ 7.69355523e-07 -4.44187618e-07 -1.75090698e-06] [-7.69355523e-07 -4.44187618e-07 -1.75090698e-06] [ 9.56580304e-22 8.88375236e-07 -1.75090698e-06] [-9.77267203e-07 5.64225483e-07 4.41490045e-06] [-1.63123734e-21 -1.12845097e-06 4.41490045e-06] [ 9.77267203e-07 5.64225483e-07 4.41490045e-06] [ 9.77267203e-07 -5.64225483e-07 -4.41490045e-06] [-9.77267203e-07 -5.64225483e-07 -4.41490045e-06] [-6.98103262e-22 1.12845097e-06 -4.41490045e-06] [-1.57560939e-06 -4.08845426e-07 -1.06350698e-06] [ 1.14187522e-06 -1.16009504e-06 -1.06350698e-06] [ 4.33734170e-07 1.56894047e-06 -1.06350698e-06] [ 4.33734170e-07 -1.56894047e-06 1.06350698e-06] [-1.57560939e-06 4.08845426e-07 1.06350698e-06] [ 1.14187522e-06 1.16009504e-06 1.06350698e-06] [ 1.57560939e-06 4.08845426e-07 1.06350698e-06] [-1.14187522e-06 1.16009504e-06 1.06350698e-06] [-4.33734170e-07 -1.56894047e-06 1.06350698e-06] [-4.33734170e-07 1.56894047e-06 -1.06350698e-06] [ 1.57560939e-06 -4.08845426e-07 -1.06350698e-06] [-1.14187522e-06 -1.16009504e-06 -1.06350698e-06] [ 3.15553807e-07 2.92229685e-06 -3.00743899e-06] [-2.68856021e-06 -1.18787081e-06 -3.00743899e-06] [ 2.37300641e-06 -1.73442604e-06 -3.00743899e-06] [ 2.37300641e-06 1.73442604e-06 3.00743899e-06] [ 3.15553807e-07 -2.92229685e-06 3.00743899e-06] [-2.68856021e-06 1.18787081e-06 3.00743899e-06] [-3.15553807e-07 -2.92229685e-06 3.00743899e-06] [ 2.68856021e-06 1.18787081e-06 3.00743899e-06] [-2.37300641e-06 1.73442604e-06 3.00743899e-06] [-2.37300641e-06 -1.73442604e-06 -3.00743899e-06] [-3.15553807e-07 2.92229685e-06 -3.00743899e-06] [ 2.68856021e-06 -1.18787081e-06 -3.00743899e-06] [-1.58224311e-06 2.79682521e-06 6.65629699e-06] [-1.63100013e-06 -2.76867533e-06 6.65629699e-06] [ 3.21324324e-06 -2.81498776e-08 6.65629699e-06] [ 3.21324324e-06 2.81498776e-08 -6.65629699e-06] [-1.58224311e-06 -2.79682521e-06 -6.65629699e-06] [-1.63100013e-06 2.76867533e-06 -6.65629699e-06] [ 1.58224311e-06 -2.79682521e-06 -6.65629699e-06] [ 1.63100013e-06 2.76867533e-06 -6.65629699e-06] [-3.21324324e-06 2.81498776e-08 -6.65629699e-06] [-3.21324324e-06 -2.81498776e-08 6.65629699e-06] [ 1.58224311e-06 2.79682521e-06 6.65629699e-06] [ 1.63100013e-06 -2.76867533e-06 6.65629699e-06]] stress = [ 8.40147146e-05 8.40147146e-05 8.42956544e-05 2.86463147e-25 4.96168726e-25 -1.61408747e-20] energy per atom = -12.120489167792327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0