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 15:35:51 -1290.680386 29.5506 BFGS: 1 15:35:51 -1296.470691 29.3515 BFGS: 2 15:35:51 -1300.453261 29.1779 BFGS: 3 15:35:51 -1303.410455 29.0198 BFGS: 4 15:35:51 -1305.681607 28.8724 BFGS: 5 15:35:51 -1307.451887 28.7338 BFGS: 6 15:35:51 -1308.823029 28.6024 BFGS: 7 15:35:51 -1309.916375 28.4755 BFGS: 8 15:35:51 -1310.755173 28.3529 BFGS: 9 15:35:51 -1311.413264 28.2334 BFGS: 10 15:35:51 -1311.905146 28.1168 BFGS: 11 15:35:51 -1312.260272 28.0024 BFGS: 12 15:35:51 -1312.499223 27.8900 BFGS: 13 15:35:51 -1312.637654 27.7793 BFGS: 14 15:35:51 -1312.691445 26.7890 BFGS: 15 15:35:51 -1313.057799 26.6779 BFGS: 16 15:35:51 -1313.297849 26.5690 BFGS: 17 15:35:51 -1313.452347 26.4615 BFGS: 18 15:35:51 -1313.526079 26.3556 BFGS: 19 15:35:51 -1313.542811 26.2506 BFGS: 20 15:35:51 -1313.487640 26.1470 BFGS: 21 15:35:51 -1313.386528 26.0445 BFGS: 22 15:35:51 -1313.251918 25.9426 BFGS: 23 15:35:51 -1313.079581 25.8418 BFGS: 24 15:35:51 -1312.873181 25.7420 BFGS: 25 15:35:51 -1312.656783 25.6425 BFGS: 26 15:35:51 -1312.421609 25.5439 BFGS: 27 15:35:51 -1312.195567 25.4452 BFGS: 28 15:35:51 -1311.960012 25.3472 BFGS: 29 15:35:51 -1311.746099 25.2491 BFGS: 30 15:35:51 -1311.541113 25.1515 BFGS: 31 15:35:51 -1311.351632 25.0540 BFGS: 32 15:35:51 -1311.182863 24.9564 BFGS: 33 15:35:52 -1311.021899 24.8592 BFGS: 34 15:35:52 -1310.875992 24.7623 BFGS: 35 15:35:52 -1310.752175 24.6652 BFGS: 36 15:35:52 -1310.628682 24.5689 BFGS: 37 15:35:52 -1310.529361 24.4723 BFGS: 38 15:35:52 -1310.436133 24.3762 BFGS: 39 15:35:52 -1310.356143 24.2802 BFGS: 40 15:35:52 -1310.284010 24.1845 BFGS: 41 15:35:52 -1310.214393 24.0893 BFGS: 42 15:35:52 -1310.150230 23.9944 BFGS: 43 15:35:52 -1310.090222 23.9000 BFGS: 44 15:35:52 -1310.037574 23.8058 BFGS: 45 15:35:52 -1309.982762 23.7120 BFGS: 46 15:35:52 -1309.928987 23.6188 BFGS: 47 15:35:52 -1309.879095 23.5257 BFGS: 48 15:35:52 -1309.824340 23.4331 BFGS: 49 15:35:52 -1309.767866 23.3410 BFGS: 50 15:35:52 -1309.708736 23.2493 BFGS: 51 15:35:52 -1309.642348 23.1581 BFGS: 52 15:35:52 -1309.575768 23.0671 BFGS: 53 15:35:52 -1309.500468 22.9767 BFGS: 54 15:35:52 -1309.423814 22.8864 BFGS: 55 15:35:52 -1309.330639 22.7970 BFGS: 56 15:35:52 -1309.241394 22.7076 BFGS: 57 15:35:52 -1309.140976 22.6188 BFGS: 58 15:35:52 -1309.037254 22.5302 BFGS: 59 15:35:52 -1308.916931 22.4421 BFGS: 60 15:35:52 -1308.801078 22.3540 BFGS: 61 15:35:52 -1308.672112 22.2665 BFGS: 62 15:35:52 -1308.538432 22.1792 BFGS: 63 15:35:52 -1308.387428 22.0927 BFGS: 64 15:35:52 -1308.227332 22.0069 BFGS: 65 15:35:52 -1308.053837 21.9219 BFGS: 66 15:35:52 -1307.879415 21.8374 BFGS: 67 15:35:52 -1307.695785 21.7534 BFGS: 68 15:35:52 -1307.502633 21.6701 BFGS: 69 15:35:52 -1307.304283 21.5875 BFGS: 70 15:35:52 -1307.096586 21.5055 BFGS: 71 15:35:52 -1306.875357 21.4244 BFGS: 72 15:35:52 -1306.649159 21.3437 BFGS: 73 15:35:52 -1306.409607 21.2638 BFGS: 74 15:35:52 -1306.161233 21.1846 BFGS: 75 15:35:53 -1305.903995 21.1061 BFGS: 76 15:35:53 -1305.633860 21.0285 BFGS: 77 15:35:53 -1305.363688 20.9511 BFGS: 78 15:35:53 -1305.068577 20.8751 BFGS: 79 15:35:53 -1304.773926 20.7993 BFGS: 80 15:35:53 -1304.467370 20.7241 BFGS: 81 15:35:54 -1304.153356 20.6498 BFGS: 82 15:35:54 -1303.846054 21.3680 BFGS: 83 15:35:54 -1303.532764 20.5003 BFGS: 84 15:35:54 -1303.366537 20.4256 BFGS: 85 15:35:54 -1303.179467 20.3517 BFGS: 86 15:35:55 -1302.977431 20.2784 BFGS: 87 15:35:55 -1302.757786 20.2058 BFGS: 88 15:35:55 -1302.520026 20.1340 BFGS: 89 15:35:55 -1302.267415 20.0628 BFGS: 90 15:35:55 -1302.001164 19.9923 BFGS: 91 15:35:56 -1301.724612 19.9223 BFGS: 92 15:35:56 -1301.432498 19.8529 BFGS: 93 15:35:56 -1301.125949 19.7844 BFGS: 94 15:35:56 -1300.814127 19.7163 BFGS: 95 15:35:57 -1300.498121 19.6485 BFGS: 96 15:35:57 -1300.166171 19.5814 BFGS: 97 15:35:57 -1299.831661 19.5149 BFGS: 98 15:35:57 -1299.491319 19.4487 BFGS: 99 15:35:58 -1299.141700 19.3831 BFGS: 100 15:35:58 -1298.795951 19.3178 BFGS: 101 15:35:58 -1298.446464 19.2528 BFGS: 102 15:35:59 -1298.091901 19.1884 BFGS: 103 15:35:59 -1297.732744 19.1244 BFGS: 104 15:35:59 -1297.371708 19.0607 BFGS: 105 15:35:59 -1297.009453 18.9973 BFGS: 106 15:36:00 -1296.646500 18.9343 BFGS: 107 15:36:00 -1296.287526 18.8715 BFGS: 108 15:36:00 -1295.920502 18.8092 BFGS: 109 15:36:01 -1295.562500 18.7469 BFGS: 110 15:36:01 -1295.201492 18.6850 BFGS: 111 15:36:02 -1294.841899 18.6232 BFGS: 112 15:36:02 -1294.480213 18.5617 BFGS: 113 15:36:02 -1294.124790 18.5003 BFGS: 114 15:36:03 -1293.767551 18.4392 BFGS: 115 15:36:03 -1293.417051 18.3780 BFGS: 116 15:36:03 -1293.064832 18.3169 BFGS: 117 15:36:03 -1292.663631 18.2586 BFGS: 118 15:36:03 -1292.325203 18.1977 BFGS: 119 15:36:03 -1291.985382 18.1370 BFGS: 120 15:36:03 -1291.645822 18.0765 BFGS: 121 15:36:04 -1291.310724 18.0160 BFGS: 122 15:36:04 -1290.973233 17.9557 BFGS: 123 15:36:04 -1290.637337 17.8954 BFGS: 124 15:36:04 -1290.310702 17.8350 BFGS: 125 15:36:04 -1289.984445 17.7747 BFGS: 126 15:36:04 -1289.653746 17.7146 BFGS: 127 15:36:05 -1289.324219 17.6546 BFGS: 128 15:36:05 -1288.995027 17.5947 BFGS: 129 15:36:05 -1288.665541 18.2549 BFGS: 130 15:36:05 -1288.255310 17.4748 BFGS: 131 15:36:06 -1287.950578 17.4152 BFGS: 132 15:36:06 -1287.635653 17.3558 BFGS: 133 15:36:06 -1287.305923 17.2968 BFGS: 134 15:36:06 -1286.963080 17.2384 BFGS: 135 15:36:06 -1286.615105 17.1800 BFGS: 136 15:36:06 -1286.255041 17.1219 BFGS: 137 15:36:07 -1285.878571 17.0644 BFGS: 138 15:36:07 -1285.483473 17.0074 BFGS: 139 15:36:07 -1285.086108 16.9507 BFGS: 140 15:36:07 -1284.663569 16.8946 BFGS: 141 15:36:07 -1284.240483 16.8385 BFGS: 142 15:36:07 -1283.804465 16.7829 BFGS: 143 15:36:07 -1283.353566 16.7279 BFGS: 144 15:36:08 -1282.885960 16.6734 BFGS: 145 15:36:08 -1282.404108 16.6194 BFGS: 146 15:36:08 -1281.910413 16.5659 BFGS: 147 15:36:08 -1281.413567 16.5126 BFGS: 148 15:36:08 -1280.905826 16.4596 BFGS: 149 15:36:08 -1280.379458 16.4074 BFGS: 150 15:36:08 -1279.847658 16.3554 BFGS: 151 15:36:08 -1279.311063 16.3038 BFGS: 152 15:36:08 -1278.766088 16.2526 BFGS: 153 15:36:08 -1278.209510 16.2019 BFGS: 154 15:36:08 -1277.654369 16.1513 BFGS: 155 15:36:09 -1277.081054 16.1014 BFGS: 156 15:36:09 -1276.506895 16.0517 BFGS: 157 15:36:09 -1275.932570 16.0024 BFGS: 158 15:36:09 -1275.342514 15.9537 BFGS: 159 15:36:09 -1274.762556 15.9050 BFGS: 160 15:36:09 -1274.181047 15.8566 BFGS: 161 15:36:09 -1273.598984 15.8084 BFGS: 162 15:36:09 -1273.021513 15.7604 BFGS: 163 15:36:09 -1272.441111 15.7127 BFGS: 164 15:36:10 -1271.854021 15.6654 BFGS: 165 15:36:10 -1271.279320 15.6181 BFGS: 166 15:36:10 -1270.708838 15.5710 BFGS: 167 15:36:10 -1270.139247 15.5240 BFGS: 168 15:36:10 -1269.579800 15.4770 BFGS: 169 15:36:10 -1269.027072 15.4301 BFGS: 170 15:36:10 -1268.482053 15.3832 BFGS: 171 15:36:10 -1267.934841 15.3365 BFGS: 172 15:36:10 -1267.398650 15.2895 BFGS: 173 15:36:10 -1266.879929 15.2422 BFGS: 174 15:36:10 -1266.370762 15.1949 BFGS: 175 15:36:10 -1265.871028 15.1474 BFGS: 176 15:36:10 -1265.380552 15.0996 BFGS: 177 15:36:10 -1264.898620 15.0517 BFGS: 178 15:36:11 -1264.424905 15.0035 BFGS: 179 15:36:11 -1263.952702 14.9552 BFGS: 180 15:36:11 -1263.493925 14.9065 BFGS: 181 15:36:11 -1263.037808 14.8577 BFGS: 182 15:36:11 -1262.592141 14.8085 BFGS: 183 15:36:11 -1262.152157 14.7592 BFGS: 184 15:36:11 -1261.717448 14.7098 BFGS: 185 15:36:11 -1261.287428 14.6601 BFGS: 186 15:36:11 -1260.857224 14.6103 BFGS: 187 15:36:11 -1260.433465 14.5603 BFGS: 188 15:36:11 -1260.013522 14.5103 BFGS: 189 15:36:11 -1259.595881 14.4602 BFGS: 190 15:36:11 -1259.179729 14.4099 BFGS: 191 15:36:12 -1258.760539 14.3597 BFGS: 192 15:36:12 -1258.345950 14.3094 BFGS: 193 15:36:12 -1257.931261 14.2591 BFGS: 194 15:36:12 -1257.507826 14.2090 BFGS: 195 15:36:12 -1257.091645 14.1588 BFGS: 196 15:36:12 -1256.674201 14.1085 BFGS: 197 15:36:12 -1256.250743 14.0585 BFGS: 198 15:36:12 -1255.829426 14.0084 BFGS: 199 15:36:12 -1255.402686 13.9586 BFGS: 200 15:36:12 -1254.976443 13.9087 BFGS: 201 15:36:12 -1254.545234 13.8589 BFGS: 202 15:36:12 -1254.108912 13.8093 BFGS: 203 15:36:12 -1253.671316 13.7598 BFGS: 204 15:36:12 -1253.232715 13.7104 BFGS: 205 15:36:12 -1252.782372 13.6614 BFGS: 206 15:36:13 -1252.332405 13.6123 BFGS: 207 15:36:13 -1251.879017 13.5635 BFGS: 208 15:36:13 -1251.422120 13.5148 BFGS: 209 15:36:13 -1250.961640 13.4662 BFGS: 210 15:36:13 -1250.501583 13.4176 BFGS: 211 15:36:13 -1250.037782 13.3692 BFGS: 212 15:36:13 -1249.566492 13.3210 BFGS: 213 15:36:13 -1249.091527 13.2729 BFGS: 214 15:36:13 -1248.617093 13.2249 BFGS: 215 15:36:13 -1248.139327 13.1771 BFGS: 216 15:36:13 -1247.657780 13.1293 BFGS: 217 15:36:13 -1247.173009 13.0817 BFGS: 218 15:36:13 -1246.680630 13.0343 BFGS: 219 15:36:13 -1246.188966 12.9869 BFGS: 220 15:36:13 -1245.694050 12.9397 BFGS: 221 15:36:13 -1245.191523 12.8927 BFGS: 222 15:36:14 -1244.685858 12.8457 BFGS: 223 15:36:14 -1244.176706 12.7989 BFGS: 224 15:36:14 -1243.668428 12.7520 BFGS: 225 15:36:14 -1243.148636 12.7055 BFGS: 226 15:36:14 -1242.625511 12.6591 BFGS: 227 15:36:14 -1242.102990 12.6127 BFGS: 228 15:36:14 -1241.581212 12.5663 BFGS: 229 15:36:14 -1241.051864 12.5199 BFGS: 230 15:36:14 -1240.514673 12.4738 BFGS: 231 15:36:14 -1239.982048 12.4276 BFGS: 232 15:36:14 -1239.445743 12.3815 BFGS: 233 15:36:14 -1238.909690 12.3354 BFGS: 234 15:36:14 -1238.365311 12.2894 BFGS: 235 15:36:14 -1237.816922 12.2435 BFGS: 236 15:36:14 -1237.255952 12.1980 BFGS: 237 15:36:14 -1236.694672 12.1524 BFGS: 238 15:36:14 -1236.132640 12.1067 BFGS: 239 15:36:14 -1235.561731 12.0612 BFGS: 240 15:36:14 -1234.991821 12.0157 BFGS: 241 15:36:15 -1234.414573 11.9703 BFGS: 242 15:36:15 -1233.827659 11.9251 BFGS: 243 15:36:15 -1233.239179 11.8799 BFGS: 244 15:36:15 -1232.644573 11.8348 BFGS: 245 15:36:15 -1232.039527 11.7899 BFGS: 246 15:36:15 -1231.432160 11.7450 BFGS: 247 15:36:15 -1230.813706 11.7004 BFGS: 248 15:36:15 -1230.192190 11.6557 BFGS: 249 15:36:15 -1229.555083 11.6113 BFGS: 250 15:36:15 -1228.914362 11.5671 BFGS: 251 15:36:15 -1228.265615 11.5228 BFGS: 252 15:36:15 -1227.612741 11.4787 BFGS: 253 15:36:15 -1226.943035 11.4348 BFGS: 254 15:36:15 -1226.272771 11.3909 BFGS: 255 15:36:15 -1225.589269 11.3473 BFGS: 256 15:36:15 -1224.900307 11.3039 BFGS: 257 15:36:15 -1224.194285 11.2608 BFGS: 258 15:36:15 -1223.485889 11.2176 BFGS: 259 15:36:15 -1222.767408 11.1747 BFGS: 260 15:36:15 -1222.036402 11.1320 BFGS: 261 15:36:16 -1221.288976 11.0896 BFGS: 262 15:36:16 -1220.534863 11.0474 BFGS: 263 15:36:16 -1219.774046 11.0053 BFGS: 264 15:36:16 -1219.002330 10.9635 BFGS: 265 15:36:16 -1218.211184 10.9221 BFGS: 266 15:36:16 -1217.413013 10.8809 BFGS: 267 15:36:16 -1216.607808 10.8398 BFGS: 268 15:36:16 -1215.787121 10.7991 BFGS: 269 15:36:16 -1214.955165 10.7587 BFGS: 270 15:36:16 -1214.111967 10.7186 BFGS: 271 15:36:16 -1213.261640 10.6785 BFGS: 272 15:36:16 -1212.398113 10.6388 BFGS: 273 15:36:16 -1211.525635 10.5994 BFGS: 274 15:36:16 -1210.625652 10.5604 BFGS: 275 15:36:16 -1209.731296 10.5215 BFGS: 276 15:36:16 -1208.817990 10.4832 BFGS: 277 15:36:17 -1207.902336 10.4448 BFGS: 278 15:36:17 -1206.972188 10.4068 BFGS: 279 15:36:17 -1206.031813 10.3692 BFGS: 280 15:36:17 -1205.081489 10.3317 BFGS: 281 15:36:17 -1204.121435 10.2946 BFGS: 282 15:36:17 -1203.155934 10.2577 BFGS: 283 15:36:17 -1202.177101 10.2210 BFGS: 284 15:36:17 -1201.193262 10.1845 BFGS: 285 15:36:17 -1200.190475 10.1485 BFGS: 286 15:36:17 -1199.189397 10.1125 BFGS: 287 15:36:17 -1198.180063 10.0767 BFGS: 288 15:36:17 -1197.160744 10.0413 BFGS: 289 15:36:17 -1196.135682 10.0060 BFGS: 290 15:36:17 -1195.094928 9.9712 BFGS: 291 15:36:18 -1194.055215 9.9364 BFGS: 292 15:36:18 -1193.008568 9.9018 BFGS: 293 15:36:18 -1191.951216 9.8675 BFGS: 294 15:36:18 -1190.887493 9.8335 BFGS: 295 15:36:18 -1189.817626 9.7997 BFGS: 296 15:36:18 -1188.746101 9.7659 BFGS: 297 15:36:18 -1187.654643 9.3617 BFGS: 298 15:36:18 -1186.585588 9.3289 BFGS: 299 15:36:18 -1185.508552 9.3062 BFGS: 300 15:36:18 -1184.429933 9.2855 BFGS: 301 15:36:18 -1183.337278 9.0124 BFGS: 302 15:36:18 -1182.258874 8.9922 BFGS: 303 15:36:18 -1181.175009 8.9720 BFGS: 304 15:36:18 -1180.086426 8.9518 BFGS: 305 15:36:18 -1178.993320 8.9318 BFGS: 306 15:36:18 -1177.893917 8.9119 BFGS: 307 15:36:18 -1176.792837 8.8919 BFGS: 308 15:36:18 -1175.688122 8.8720 BFGS: 309 15:36:18 -1174.579978 8.8522 BFGS: 310 15:36:18 -1173.466449 9.3409 BFGS: 311 15:36:18 -1172.344916 8.8118 BFGS: 312 15:36:18 -1171.242890 8.7912 BFGS: 313 15:36:18 -1170.135032 9.0195 BFGS: 314 15:36:18 -1169.020480 8.7500 BFGS: 315 15:36:18 -1167.924837 8.7296 BFGS: 316 15:36:18 -1166.819763 8.9576 BFGS: 317 15:36:18 -1165.716997 8.6895 BFGS: 318 15:36:18 -1164.625112 8.6694 BFGS: 319 15:36:18 -1163.531945 8.6495 BFGS: 320 15:36:18 -1162.437686 8.6299 BFGS: 321 15:36:18 -1161.338101 8.6105 BFGS: 322 15:36:18 -1160.242494 8.8368 BFGS: 323 15:36:18 -1159.144503 8.5716 BFGS: 324 15:36:18 -1158.051883 8.5525 BFGS: 325 15:36:18 -1156.959675 8.5336 BFGS: 326 15:36:18 -1155.874330 8.5150 BFGS: 327 15:36:18 -1154.791733 8.4967 BFGS: 328 15:36:18 -1153.712870 8.7220 BFGS: 329 15:36:18 -1152.638173 8.4600 BFGS: 330 15:36:18 -1151.569008 8.4425 BFGS: 331 15:36:19 -1150.503915 8.4249 BFGS: 332 15:36:19 -1149.446372 8.4075 BFGS: 333 15:36:19 -1148.392511 8.3904 BFGS: 334 15:36:19 -1147.342332 8.3736 BFGS: 335 15:36:19 -1146.296078 8.3570 BFGS: 336 15:36:19 -1145.249680 8.3408 BFGS: 337 15:36:19 -1144.212270 8.5650 BFGS: 338 15:36:19 -1143.179014 8.3081 BFGS: 339 15:36:19 -1142.158103 8.2922 BFGS: 340 15:36:19 -1141.133286 8.2770 BFGS: 341 15:36:19 -1140.108668 8.2619 BFGS: 342 15:36:19 -1139.096984 8.2468 BFGS: 343 15:36:19 -1138.090027 8.2319 BFGS: 344 15:36:19 -1137.092021 8.2173 BFGS: 345 15:36:19 -1136.099003 8.2030 BFGS: 346 15:36:19 -1135.106931 8.1889 BFGS: 347 15:36:19 -1134.124964 8.4117 BFGS: 348 15:36:19 -1133.143307 8.3970 BFGS: 349 15:36:19 -1132.170701 8.1464 BFGS: 350 15:36:19 -1131.213353 8.3686 BFGS: 351 15:36:19 -1130.257337 8.1190 BFGS: 352 15:36:19 -1129.318194 8.1056 BFGS: 353 15:36:19 -1128.384288 8.0925 BFGS: 354 15:36:19 -1127.455949 8.0796 BFGS: 355 15:36:19 -1126.529024 8.0670 BFGS: 356 15:36:19 -1125.611979 8.0544 BFGS: 357 15:36:19 -1124.700752 8.0420 BFGS: 358 15:36:19 -1123.796126 8.2624 BFGS: 359 15:36:19 -1122.896056 8.2492 BFGS: 360 15:36:19 -1122.002053 8.2361 BFGS: 361 15:36:19 -1121.110093 8.2231 BFGS: 362 15:36:19 -1120.227271 7.9788 BFGS: 363 15:36:19 -1119.351218 7.9672 BFGS: 364 15:36:19 -1118.489389 7.9552 BFGS: 365 15:36:19 -1117.634769 8.1736 BFGS: 366 15:36:19 -1116.784647 7.9308 BFGS: 367 15:36:19 -1115.944623 7.9190 BFGS: 368 15:36:19 -1115.118403 8.1363 BFGS: 369 15:36:19 -1114.296638 7.8946 BFGS: 370 15:36:19 -1113.496065 7.8826 BFGS: 371 15:36:19 -1112.699023 7.8706 BFGS: 372 15:36:19 -1111.908568 8.0864 BFGS: 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15:36:55 -685.840857 0.1204 BFGS: 1970 15:36:55 -685.982374 0.1212 BFGS: 1971 15:36:55 -686.123590 0.1221 BFGS: 1972 15:36:55 -686.264470 0.1229 BFGS: 1973 15:36:55 -686.404993 0.1237 BFGS: 1974 15:36:55 -686.545152 0.1246 BFGS: 1975 15:36:55 -686.684959 0.1254 BFGS: 1976 15:36:55 -686.824414 0.1262 BFGS: 1977 15:36:55 -686.963550 0.1271 BFGS: 1978 15:36:55 -687.102400 0.1279 BFGS: 1979 15:36:55 -687.241004 0.1287 BFGS: 1980 15:36:55 -687.379395 0.1295 BFGS: 1981 15:36:55 -687.517642 0.1304 BFGS: 1982 15:36:55 -687.655774 0.1312 BFGS: 1983 15:36:55 -687.793861 0.1320 BFGS: 1984 15:36:55 -687.931947 0.1328 BFGS: 1985 15:36:55 -688.070082 0.1336 BFGS: 1986 15:36:55 -688.208356 0.1343 BFGS: 1987 15:36:55 -688.350812 0.1374 BFGS: 1988 15:36:55 -688.489485 0.1439 BFGS: 1989 15:36:55 -688.630267 0.1504 BFGS: 1990 15:36:55 -688.769400 0.1570 BFGS: 1991 15:36:55 -688.908839 0.1636 BFGS: 1992 15:36:55 -689.048797 0.1701 BFGS: 1993 15:36:55 -689.189358 0.1767 BFGS: 1994 15:36:55 -689.330579 0.1832 BFGS: 1995 15:36:56 -689.472475 0.1897 BFGS: 1996 15:36:56 -689.614840 0.1963 BFGS: 1997 15:36:56 -689.757780 0.2028 BFGS: 1998 15:36:56 -689.901339 0.2093 BFGS: 1999 15:36:56 -690.045554 0.2157 BFGS: 2000 15:36:56 -690.190415 0.2221 BFGS: 2001 15:36:56 -690.335931 0.2284 BFGS: 2002 15:36:56 -690.482115 0.2346 BFGS: 2003 15:36:56 -690.628956 0.2408 BFGS: 2004 15:36:56 -690.776480 0.2468 BFGS: 2005 15:36:56 -690.924661 0.2528 BFGS: 2006 15:36:56 -691.073515 0.2586 BFGS: 2007 15:36:56 -691.223058 0.2643 BFGS: 2008 15:36:56 -691.371249 0.2699 BFGS: 2009 15:36:56 -691.521771 0.2754 BFGS: 2010 15:36:56 -691.673039 0.2808 BFGS: 2011 15:36:56 -691.827038 0.2860 BFGS: 2012 15:36:56 -691.978762 0.2912 BFGS: 2013 15:36:56 -692.131760 0.2962 BFGS: 2014 15:36:56 -692.285513 0.3011 BFGS: 2015 15:36:56 -692.439983 0.3058 BFGS: 2016 15:36:56 -692.599147 0.3103 BFGS: 2017 15:36:56 -692.754984 0.3146 BFGS: 2018 15:36:56 -692.911572 0.3188 BFGS: 2019 15:36:56 -693.068722 0.3228 BFGS: 2020 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0.0157 BFGS: 9900 15:39:37 -703.167197 0.0561 BFGS: 9901 15:39:37 -702.988399 0.0154 BFGS: 9902 15:39:37 -703.026235 0.0151 BFGS: 9903 15:39:37 -703.254337 0.0567 BFGS: 9904 15:39:37 -703.076274 0.0555 BFGS: 9905 15:39:37 -702.848258 0.0163 BFGS: 9906 15:39:37 -702.899367 0.0159 BFGS: 9907 15:39:37 -703.127408 0.0558 BFGS: 9908 15:39:37 -702.949414 0.0156 BFGS: 9909 15:39:37 -702.987722 0.0154 BFGS: 9910 15:39:37 -703.215840 0.0564 BFGS: 9911 15:39:38 -703.035934 0.0150 BFGS: 9912 15:39:38 -703.075854 0.0555 BFGS: 9913 15:39:38 -703.043883 0.0150 BFGS: 9914 15:39:38 -703.050120 0.0149 BFGS: 9915 15:39:38 -703.278341 0.0569 BFGS: 9916 15:39:38 -703.099679 0.0557 BFGS: 9917 15:39:38 -702.871568 0.0161 BFGS: 9918 15:39:38 -702.922211 0.0158 BFGS: 9919 15:39:38 -703.150366 0.0560 BFGS: 9920 15:39:38 -702.971807 0.0155 BFGS: 9921 15:39:38 -703.009866 0.0152 BFGS: 9922 15:39:38 -703.238055 0.0566 BFGS: 9923 15:39:38 -703.057628 0.0149 BFGS: 9924 15:39:38 -703.097294 0.0556 BFGS: 9925 15:39:38 -703.065447 0.0148 BFGS: 9926 15:39:38 -703.074237 0.0555 BFGS: 9927 15:39:38 -703.066746 0.0148 BFGS: 9928 15:39:38 -703.067770 0.0148 BFGS: 9929 15:39:38 -703.295658 0.0570 BFGS: 9930 15:39:38 -703.116890 0.0558 BFGS: 9931 15:39:38 -702.888994 0.0160 BFGS: 9932 15:39:38 -702.939226 0.0157 BFGS: 9933 15:39:38 -703.167097 0.0561 BFGS: 9934 15:39:38 -702.988404 0.0154 BFGS: 9935 15:39:38 -703.026219 0.0151 BFGS: 9936 15:39:38 -703.254260 0.0567 BFGS: 9937 15:39:38 -703.076244 0.0555 BFGS: 9938 15:39:38 -702.848274 0.0163 BFGS: 9939 15:39:38 -702.899373 0.0159 BFGS: 9940 15:39:38 -703.127361 0.0558 BFGS: 9941 15:39:38 -702.949409 0.0156 BFGS: 9942 15:39:38 -702.987707 0.0154 BFGS: 9943 15:39:38 -703.215792 0.0564 BFGS: 9944 15:39:38 -703.035913 0.0150 BFGS: 9945 15:39:38 -703.075828 0.0555 BFGS: 9946 15:39:38 -703.043861 0.0150 BFGS: 9947 15:39:38 -703.050097 0.0149 BFGS: 9948 15:39:38 -703.278322 0.0569 BFGS: 9949 15:39:38 -703.099659 0.0557 BFGS: 9950 15:39:38 -702.871544 0.0161 BFGS: 9951 15:39:38 -702.922189 0.0158 BFGS: 9952 15:39:38 -703.150349 0.0560 BFGS: 9953 15:39:38 -702.971785 0.0155 BFGS: 9954 15:39:38 -703.009846 0.0152 BFGS: 9955 15:39:38 -703.238036 0.0566 BFGS: 9956 15:39:38 -703.057609 0.0149 BFGS: 9957 15:39:38 -703.097275 0.0556 BFGS: 9958 15:39:38 -703.065428 0.0148 BFGS: 9959 15:39:38 -703.074218 0.0555 BFGS: 9960 15:39:38 -703.066726 0.0148 BFGS: 9961 15:39:39 -703.067751 0.0148 BFGS: 9962 15:39:39 -703.295790 0.0570 BFGS: 9963 15:39:39 -703.116901 0.0558 BFGS: 9964 15:39:39 -702.888898 0.0160 BFGS: 9965 15:39:39 -702.939155 0.0157 BFGS: 9966 15:39:39 -703.167175 0.0561 BFGS: 9967 15:39:39 -702.988367 0.0154 BFGS: 9968 15:39:39 -703.026207 0.0151 BFGS: 9969 15:39:39 -703.254337 0.0567 BFGS: 9970 15:39:39 -703.076251 0.0555 BFGS: 9971 15:39:39 -702.848207 0.0163 BFGS: 9972 15:39:39 -702.899323 0.0159 BFGS: 9973 15:39:39 -703.127395 0.0558 BFGS: 9974 15:39:39 -702.949379 0.0156 BFGS: 9975 15:39:39 -702.987690 0.0154 BFGS: 9976 15:39:39 -703.215833 0.0564 BFGS: 9977 15:39:39 -703.035909 0.0150 BFGS: 9978 15:39:39 -703.075834 0.0555 BFGS: 9979 15:39:39 -703.043859 0.0150 BFGS: 9980 15:39:39 -703.050097 0.0149 BFGS: 9981 15:39:39 -703.278312 0.0569 BFGS: 9982 15:39:39 -703.099656 0.0557 BFGS: 9983 15:39:39 -702.871543 0.0161 BFGS: 9984 15:39:39 -702.922188 0.0158 BFGS: 9985 15:39:39 -703.150339 0.0560 BFGS: 9986 15:39:39 -702.971782 0.0155 BFGS: 9987 15:39:39 -703.009842 0.0152 BFGS: 9988 15:39:39 -703.238038 0.0566 BFGS: 9989 15:39:39 -703.057606 0.0149 BFGS: 9990 15:39:39 -703.097274 0.0556 BFGS: 9991 15:39:39 -703.065426 0.0148 BFGS: 9992 15:39:39 -703.074216 0.0555 BFGS: 9993 15:39:39 -703.066723 0.0148 BFGS: 9994 15:39:39 -703.067748 0.0148 BFGS: 9995 15:39:39 -703.295821 0.0570 BFGS: 9996 15:39:39 -703.116906 0.0558 BFGS: 9997 15:39:39 -702.888903 0.0160 BFGS: 9998 15:39:39 -702.939160 0.0157 BFGS: 9999 15:39:39 -703.167184 0.0561 BFGS: 10000 15:39:39 -702.988372 0.0154 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