element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:40 1550.221194 21.315317 BFGS: 1 09:43:42 1545.803846 21.246598 BFGS: 2 09:43:42 1541.645782 21.181071 BFGS: 3 09:43:42 1537.653143 21.117553 BFGS: 4 09:43:43 1533.778863 21.058500 BFGS: 5 09:43:43 1529.995480 21.001822 BFGS: 6 09:43:43 1526.283263 20.947085 BFGS: 7 09:43:43 1522.630272 20.893049 BFGS: 8 09:43:44 1519.027695 20.839617 BFGS: 9 09:43:45 1515.471994 20.786765 BFGS: 10 09:43:46 1511.958288 20.734905 BFGS: 11 09:43:46 1508.481269 20.683854 BFGS: 12 09:43:47 1505.037660 20.633226 BFGS: 13 09:43:47 1501.624461 20.582994 BFGS: 14 09:43:48 1498.239105 20.533137 BFGS: 15 09:43:48 1494.879318 20.483889 BFGS: 16 09:43:49 1491.542454 20.434972 BFGS: 17 09:43:50 1488.226741 20.387502 BFGS: 18 09:43:51 1484.929871 20.340370 BFGS: 19 09:43:52 1481.649946 20.293551 BFGS: 20 09:43:53 1478.385523 20.247042 BFGS: 21 09:43:54 1475.135350 20.200832 BFGS: 22 09:43:55 1471.898246 20.154907 BFGS: 23 09:43:57 1468.673056 20.109373 BFGS: 24 09:43:58 1465.458320 20.064201 BFGS: 25 09:43:59 1462.252779 20.019351 BFGS: 26 09:43:59 1459.055147 19.974787 BFGS: 27 09:44:00 1455.864387 19.930495 BFGS: 28 09:44:01 1452.679667 19.886448 BFGS: 29 09:44:03 1449.500076 19.842629 BFGS: 30 09:44:03 1446.324644 19.799025 BFGS: 31 09:44:04 1443.152435 19.755627 BFGS: 32 09:44:06 1439.982543 19.712822 BFGS: 33 09:44:07 1436.813997 19.670468 BFGS: 34 09:44:08 1433.645944 19.628306 BFGS: 35 09:44:08 1430.477667 19.586319 BFGS: 36 09:44:09 1427.308529 19.544615 BFGS: 37 09:44:10 1424.137840 19.503591 BFGS: 38 09:44:11 1420.964856 19.463497 BFGS: 39 09:44:11 1417.789073 19.423492 BFGS: 40 09:44:11 1414.610407 19.383633 BFGS: 41 09:44:12 1411.428977 19.344332 BFGS: 42 09:44:12 1408.245611 19.305421 BFGS: 43 09:44:13 1405.061187 19.266563 BFGS: 44 09:44:14 1401.875834 19.227752 BFGS: 45 09:44:15 1398.689720 19.188980 BFGS: 46 09:44:16 1395.503008 19.150245 BFGS: 47 09:44:16 1392.315839 19.111542 BFGS: 48 09:44:17 1389.128328 19.072869 BFGS: 49 09:44:18 1385.940575 19.034224 BFGS: 50 09:44:18 1382.752668 18.995607 BFGS: 51 09:44:19 1379.564690 18.957015 BFGS: 52 09:44:20 1376.376720 18.918448 BFGS: 53 09:44:21 1373.188831 18.879928 BFGS: 54 09:44:22 1370.001068 18.841940 BFGS: 55 09:44:22 1366.813940 18.804000 BFGS: 56 09:44:23 1363.627463 18.766095 BFGS: 57 09:44:23 1360.441658 18.728221 BFGS: 58 09:44:24 1357.256542 18.690372 BFGS: 59 09:44:25 1354.072128 18.652544 BFGS: 60 09:44:25 1350.888425 18.614735 BFGS: 61 09:44:25 1347.705434 18.576943 BFGS: 62 09:44:26 1344.523147 18.539167 BFGS: 63 09:44:27 1341.341548 18.501405 BFGS: 64 09:44:27 1338.160612 18.463655 BFGS: 65 09:44:29 1334.980304 18.425918 BFGS: 66 09:44:30 1331.800579 18.388191 BFGS: 67 09:44:31 1328.621383 18.350473 BFGS: 68 09:44:32 1325.442654 18.312763 BFGS: 69 09:44:33 1322.264321 18.275059 BFGS: 70 09:44:34 1319.086303 18.238419 BFGS: 71 09:44:36 1315.908517 18.201951 BFGS: 72 09:44:36 1312.730868 18.165512 BFGS: 73 09:44:37 1309.553263 18.129102 BFGS: 74 09:44:38 1306.375600 18.092718 BFGS: 75 09:44:38 1303.197782 18.056356 BFGS: 76 09:44:40 1300.019707 18.020013 BFGS: 77 09:44:40 1296.841280 17.983685 BFGS: 78 09:44:41 1293.662408 17.947367 BFGS: 79 09:44:42 1290.483007 17.911055 BFGS: 80 09:44:42 1287.303000 17.874743 BFGS: 81 09:44:43 1284.122321 17.838426 BFGS: 82 09:44:44 1280.940915 17.802112 BFGS: 83 09:44:46 1277.758724 17.765814 BFGS: 84 09:44:46 1274.575842 17.729500 BFGS: 85 09:44:47 1271.392264 17.693131 BFGS: 86 09:44:48 1268.207936 17.656713 BFGS: 87 09:44:49 1265.022809 17.620285 BFGS: 88 09:44:49 1261.836632 17.583853 BFGS: 89 09:44:50 1258.649364 17.547525 BFGS: 90 09:44:51 1255.460561 17.511239 BFGS: 91 09:44:51 1252.269861 17.474800 BFGS: 92 09:44:52 1249.077313 17.438235 BFGS: 93 09:44:53 1245.882995 17.401559 BFGS: 94 09:44:54 1242.687005 17.364786 BFGS: 95 09:44:55 1239.489448 17.327923 BFGS: 96 09:44:56 1236.290436 17.290975 BFGS: 97 09:44:57 1233.090085 17.253947 BFGS: 98 09:44:58 1229.888512 17.216841 BFGS: 99 09:44:59 1226.685833 17.179661 BFGS: 100 09:44:59 1223.482167 17.142407 BFGS: 101 09:44:59 1220.277689 17.106197 BFGS: 102 09:45:00 1217.073066 17.070079 BFGS: 103 09:45:00 1213.868686 17.033727 BFGS: 104 09:45:01 1210.664682 16.997244 BFGS: 105 09:45:01 1207.461386 16.960745 BFGS: 106 09:45:02 1204.259120 16.925957 BFGS: 107 09:45:03 1201.057007 16.891142 BFGS: 108 09:45:03 1197.854996 16.856164 BFGS: 109 09:45:04 1194.653097 16.821029 BFGS: 110 09:45:04 1191.451328 16.785741 BFGS: 111 09:45:05 1188.249716 16.750303 BFGS: 112 09:45:05 1185.048293 16.714717 BFGS: 113 09:45:05 1181.847099 16.678986 BFGS: 114 09:45:06 1178.646067 16.643133 BFGS: 115 09:45:06 1175.444817 16.607137 BFGS: 116 09:45:07 1172.243403 16.570997 BFGS: 117 09:45:07 1169.041888 16.534713 BFGS: 118 09:45:07 1165.840338 16.498286 BFGS: 119 09:45:08 1162.638826 16.461715 BFGS: 120 09:45:08 1159.437426 16.425002 BFGS: 121 09:45:08 1156.236183 16.389119 BFGS: 122 09:45:09 1153.034938 16.353698 BFGS: 123 09:45:09 1149.833684 16.318197 BFGS: 124 09:45:09 1146.632489 16.282614 BFGS: 125 09:45:10 1143.431424 16.246947 BFGS: 126 09:45:10 1140.230560 16.211195 BFGS: 127 09:45:11 1137.029965 16.175381 BFGS: 128 09:45:11 1133.829577 16.139477 BFGS: 129 09:45:12 1130.628899 16.103475 BFGS: 130 09:45:12 1127.425782 16.067447 BFGS: 131 09:45:13 1124.220449 16.031364 BFGS: 132 09:45:13 1121.013122 15.995207 BFGS: 133 09:45:13 1117.804023 15.958960 BFGS: 134 09:45:14 1114.593378 15.922610 BFGS: 135 09:45:14 1111.381413 15.886148 BFGS: 136 09:45:14 1108.168356 15.849565 BFGS: 137 09:45:14 1104.954438 15.812856 BFGS: 138 09:45:15 1101.739891 15.776015 BFGS: 139 09:45:15 1098.524947 15.739039 BFGS: 140 09:45:15 1095.309838 15.701926 BFGS: 141 09:45:15 1092.094797 15.664671 BFGS: 142 09:45:15 1088.880056 15.627275 BFGS: 143 09:45:15 1085.665844 15.589736 BFGS: 144 09:45:16 1082.452393 15.552054 BFGS: 145 09:45:16 1079.239929 15.514227 BFGS: 146 09:45:16 1076.028667 15.476257 BFGS: 147 09:45:16 1072.819034 15.438134 BFGS: 148 09:45:16 1069.613762 15.399868 BFGS: 149 09:45:17 1066.412984 15.361919 BFGS: 150 09:45:17 1063.216520 15.323956 BFGS: 151 09:45:17 1060.024359 15.286061 BFGS: 152 09:45:17 1056.836806 15.249239 BFGS: 153 09:45:17 1053.654130 15.212325 BFGS: 154 09:45:18 1050.476217 15.175321 BFGS: 155 09:45:18 1047.302980 15.138226 BFGS: 156 09:45:18 1044.134354 15.101040 BFGS: 157 09:45:18 1040.970283 15.063765 BFGS: 158 09:45:19 1037.810723 15.026400 BFGS: 159 09:45:19 1034.655636 14.988946 BFGS: 160 09:45:19 1031.504986 14.951402 BFGS: 161 09:45:19 1028.358835 14.913767 BFGS: 162 09:45:20 1025.218989 14.876083 BFGS: 163 09:45:20 1022.086443 14.838370 BFGS: 164 09:45:20 1018.961222 14.800616 BFGS: 165 09:45:20 1015.843362 14.762814 BFGS: 166 09:45:21 1012.732902 14.724959 BFGS: 167 09:45:21 1009.629881 14.687046 BFGS: 168 09:45:21 1006.534338 14.649072 BFGS: 169 09:45:21 1003.445928 14.611036 BFGS: 170 09:45:22 1000.364626 14.572901 BFGS: 171 09:45:22 997.290495 14.534673 BFGS: 172 09:45:22 994.223470 14.496364 BFGS: 173 09:45:22 991.163486 14.457985 BFGS: 174 09:45:23 988.110496 14.419825 BFGS: 175 09:45:23 985.064721 14.381890 BFGS: 176 09:45:23 982.026417 14.343896 BFGS: 177 09:45:24 978.995636 14.305842 BFGS: 178 09:45:24 975.972395 14.267731 BFGS: 179 09:45:24 972.956708 14.229566 BFGS: 180 09:45:25 969.948584 14.191347 BFGS: 181 09:45:25 966.948033 14.153077 BFGS: 182 09:45:25 963.955062 14.114754 BFGS: 183 09:45:26 960.969678 14.076381 BFGS: 184 09:45:26 957.991888 14.037957 BFGS: 185 09:45:26 955.021699 13.999482 BFGS: 186 09:45:27 952.059190 13.960958 BFGS: 187 09:45:27 949.104591 13.922388 BFGS: 188 09:45:27 946.157905 13.883771 BFGS: 189 09:45:27 943.219132 13.845107 BFGS: 190 09:45:28 940.288275 13.806395 BFGS: 191 09:45:28 937.365337 13.767634 BFGS: 192 09:45:28 934.450321 13.728823 BFGS: 193 09:45:28 931.543229 13.689965 BFGS: 194 09:45:29 928.643828 13.652903 BFGS: 195 09:45:29 925.750542 13.615784 BFGS: 196 09:45:29 922.863390 13.578755 BFGS: 197 09:45:30 919.982629 13.541649 BFGS: 198 09:45:30 917.108343 13.504444 BFGS: 199 09:45:30 914.240599 13.467840 BFGS: 200 09:45:30 911.379696 13.431611 BFGS: 201 09:45:30 908.525785 13.395332 BFGS: 202 09:45:31 905.678884 13.359003 BFGS: 203 09:45:31 902.839017 13.322624 BFGS: 204 09:45:32 900.006207 13.286193 BFGS: 205 09:45:32 897.180480 13.249709 BFGS: 206 09:45:32 894.361860 13.213171 BFGS: 207 09:45:32 891.550374 13.176667 BFGS: 208 09:45:33 888.746103 13.140107 BFGS: 209 09:45:33 885.949074 13.103486 BFGS: 210 09:45:33 883.159313 13.066844 BFGS: 211 09:45:34 880.376610 13.030698 BFGS: 212 09:45:34 877.600168 12.994468 BFGS: 213 09:45:34 874.830111 12.958154 BFGS: 214 09:45:35 872.066558 12.921758 BFGS: 215 09:45:35 869.309625 12.885279 BFGS: 216 09:45:35 866.559422 12.848715 BFGS: 217 09:45:36 863.816060 12.812064 BFGS: 218 09:45:37 861.079644 12.775326 BFGS: 219 09:45:38 858.350279 12.738497 BFGS: 220 09:45:38 855.628068 12.701575 BFGS: 221 09:45:38 852.912889 12.666514 BFGS: 222 09:45:39 850.204857 12.631430 BFGS: 223 09:45:39 847.504081 12.596215 BFGS: 224 09:45:40 844.810658 12.560869 BFGS: 225 09:45:40 842.124690 12.525393 BFGS: 226 09:45:41 839.446276 12.489810 BFGS: 227 09:45:42 836.775529 12.454198 BFGS: 228 09:45:43 834.112591 12.418446 BFGS: 229 09:45:43 831.457542 12.382550 BFGS: 230 09:45:44 828.810466 12.346507 BFGS: 231 09:45:44 826.171447 12.310313 BFGS: 232 09:45:44 823.540568 12.273966 BFGS: 233 09:45:45 820.917910 12.237462 BFGS: 234 09:45:45 818.303554 12.200796 BFGS: 235 09:45:46 815.697579 12.163965 BFGS: 236 09:45:46 813.100063 12.126965 BFGS: 237 09:45:46 810.510981 12.091785 BFGS: 238 09:45:47 807.929456 12.056804 BFGS: 239 09:45:47 805.359449 12.021711 BFGS: 240 09:45:47 802.801164 11.986520 BFGS: 241 09:45:47 800.254246 11.952150 BFGS: 242 09:45:48 797.718027 11.921079 BFGS: 243 09:45:48 795.192250 11.890011 BFGS: 244 09:45:48 792.676728 11.858805 BFGS: 245 09:45:49 790.171573 11.827462 BFGS: 246 09:45:49 787.676902 11.795982 BFGS: 247 09:45:49 785.192836 11.764365 BFGS: 248 09:45:49 782.719502 11.732702 BFGS: 249 09:45:50 780.257190 11.701353 BFGS: 250 09:45:50 777.806270 11.669845 BFGS: 251 09:45:50 775.366565 11.640389 BFGS: 252 09:45:50 772.939861 11.611199 BFGS: 253 09:45:51 770.525798 11.581946 BFGS: 254 09:45:51 768.124014 11.552650 BFGS: 255 09:45:51 765.733748 11.523275 BFGS: 256 09:45:51 763.355002 11.493806 BFGS: 257 09:45:51 760.987783 11.466110 BFGS: 258 09:45:52 758.632468 11.443631 BFGS: 259 09:45:52 756.291938 11.421404 BFGS: 260 09:45:52 753.966327 11.401133 BFGS: 261 09:45:53 751.656010 11.381489 BFGS: 262 09:45:53 749.360991 11.361888 BFGS: 263 09:45:53 747.081165 11.342326 BFGS: 264 09:45:54 744.816456 11.322798 BFGS: 265 09:45:54 742.566814 11.303342 BFGS: 266 09:45:54 740.331865 11.285130 BFGS: 267 09:45:54 738.111956 11.267012 BFGS: 268 09:45:55 735.906716 11.248980 BFGS: 269 09:45:55 733.714700 11.231081 BFGS: 270 09:45:55 731.535509 11.213314 BFGS: 271 09:45:55 729.369117 11.195644 BFGS: 272 09:45:56 727.215529 11.178043 BFGS: 273 09:45:56 725.074770 11.160484 BFGS: 274 09:45:56 722.946883 11.142947 BFGS: 275 09:45:57 720.831920 11.125412 BFGS: 276 09:45:57 718.729938 11.108167 BFGS: 277 09:45:57 716.640878 11.091369 BFGS: 278 09:45:57 714.564709 11.074597 BFGS: 279 09:45:57 712.500750 11.059087 BFGS: 280 09:45:58 710.446464 11.043509 BFGS: 281 09:45:58 708.402007 11.027842 BFGS: 282 09:45:58 706.367520 11.012068 BFGS: 283 09:45:59 704.343132 10.996173 BFGS: 284 09:45:59 702.328927 10.980145 BFGS: 285 09:45:59 700.324608 10.963970 BFGS: 286 09:46:00 698.330041 10.947636 BFGS: 287 09:46:00 696.345240 10.931141 BFGS: 288 09:46:00 694.370632 10.914474 BFGS: 289 09:46:00 692.406743 10.897615 BFGS: 290 09:46:01 690.453547 10.880558 BFGS: 291 09:46:01 688.511021 10.863442 BFGS: 292 09:46:01 686.579081 10.846523 BFGS: 293 09:46:01 684.657807 10.829388 BFGS: 294 09:46:01 682.747163 10.812034 BFGS: 295 09:46:02 680.847122 10.794459 BFGS: 296 09:46:02 678.957670 10.776662 BFGS: 297 09:46:02 677.078795 10.758644 BFGS: 298 09:46:02 675.210492 10.740725 BFGS: 299 09:46:03 673.353090 10.723931 BFGS: 300 09:46:03 671.507532 10.706885 BFGS: 301 09:46:03 669.673690 10.689585 BFGS: 302 09:46:03 667.851437 10.672032 BFGS: 303 09:46:03 666.040652 10.654225 BFGS: 304 09:46:04 664.241218 10.636167 BFGS: 305 09:46:04 662.453016 10.617859 BFGS: 306 09:46:04 660.675931 10.599304 BFGS: 307 09:46:04 658.909848 10.580505 BFGS: 308 09:46:04 657.154653 10.561465 BFGS: 309 09:46:05 655.409966 10.546326 BFGS: 310 09:46:05 653.676445 10.532163 BFGS: 311 09:46:05 651.953989 10.517777 BFGS: 312 09:46:05 650.242368 10.503161 BFGS: 313 09:46:05 648.541375 10.488311 BFGS: 314 09:46:05 646.850818 10.473223 BFGS: 315 09:46:05 645.170203 10.458079 BFGS: 316 09:46:05 643.498553 10.442673 BFGS: 317 09:46:06 641.835728 10.426995 BFGS: 318 09:46:06 640.181625 10.411054 BFGS: 319 09:46:06 638.536137 10.394856 BFGS: 320 09:46:06 636.899160 10.378405 BFGS: 321 09:46:06 635.270585 10.361708 BFGS: 322 09:46:07 633.650305 10.344769 BFGS: 323 09:46:07 632.038211 10.327594 BFGS: 324 09:46:07 630.434175 10.310496 BFGS: 325 09:46:07 628.837784 10.293481 BFGS: 326 09:46:07 627.248748 10.276260 BFGS: 327 09:46:08 625.666990 10.258835 BFGS: 328 09:46:08 624.092436 10.241207 BFGS: 329 09:46:08 622.525006 10.223380 BFGS: 330 09:46:08 620.964624 10.205356 BFGS: 331 09:46:08 619.411212 10.187137 BFGS: 332 09:46:08 617.864693 10.168728 BFGS: 333 09:46:09 616.324991 10.150131 BFGS: 334 09:46:09 614.792052 10.131351 BFGS: 335 09:46:09 613.266572 10.112394 BFGS: 336 09:46:09 611.749193 10.094514 BFGS: 337 09:46:10 610.240722 10.076586 BFGS: 338 09:46:10 608.741075 10.058498 BFGS: 339 09:46:10 607.250130 10.040250 BFGS: 340 09:46:10 605.767700 10.022580 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569.771858 9.544395 BFGS: 367 09:46:18 568.472502 9.524925 BFGS: 368 09:46:18 567.178203 9.506485 BFGS: 369 09:46:19 565.889166 9.488431 BFGS: 370 09:46:19 564.605462 9.470360 BFGS: 371 09:46:19 563.327038 9.452269 BFGS: 372 09:46:20 562.053844 9.434155 BFGS: 373 09:46:20 560.785837 9.416015 BFGS: 374 09:46:21 559.522974 9.397846 BFGS: 375 09:46:21 558.265216 9.379738 BFGS: 376 09:46:21 557.012289 9.362714 BFGS: 377 09:46:21 555.764125 9.345686 BFGS: 378 09:46:21 554.520629 9.328650 BFGS: 379 09:46:21 553.281676 9.312700 BFGS: 380 09:46:21 552.046699 9.298475 BFGS: 381 09:46:22 550.814889 9.284584 BFGS: 382 09:46:22 549.584448 9.271258 BFGS: 383 09:46:22 548.354999 9.258117 BFGS: 384 09:46:22 547.126524 9.244984 BFGS: 385 09:46:22 545.898978 9.231851 BFGS: 386 09:46:22 544.672332 9.218709 BFGS: 387 09:46:22 543.446567 9.205550 BFGS: 388 09:46:23 542.221676 9.192369 BFGS: 389 09:46:23 540.997655 9.179159 BFGS: 390 09:46:23 539.774508 9.165914 BFGS: 391 09:46:23 538.552240 9.152629 BFGS: 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3.951411 0.451390 BFGS: 1848 09:50:28 3.917380 0.447783 BFGS: 1849 09:50:28 3.883612 0.444174 BFGS: 1850 09:50:28 3.850102 0.440561 BFGS: 1851 09:50:29 3.816847 0.436944 BFGS: 1852 09:50:29 3.783847 0.433321 BFGS: 1853 09:50:29 3.751098 0.429694 BFGS: 1854 09:50:29 3.718600 0.426062 BFGS: 1855 09:50:29 3.686351 0.422425 BFGS: 1856 09:50:29 3.654349 0.418783 BFGS: 1857 09:50:29 3.622594 0.415136 BFGS: 1858 09:50:29 3.591085 0.411484 BFGS: 1859 09:50:29 3.559820 0.407828 BFGS: 1860 09:50:29 3.528799 0.404167 BFGS: 1861 09:50:29 3.498021 0.400502 BFGS: 1862 09:50:29 3.467485 0.396833 BFGS: 1863 09:50:30 3.437190 0.393160 BFGS: 1864 09:50:30 3.407135 0.389483 BFGS: 1865 09:50:30 3.377320 0.385802 BFGS: 1866 09:50:30 3.347744 0.382118 BFGS: 1867 09:50:30 3.318407 0.378430 BFGS: 1868 09:50:30 3.289306 0.374740 BFGS: 1869 09:50:30 3.260443 0.371046 BFGS: 1870 09:50:30 3.231816 0.367351 BFGS: 1871 09:50:30 3.203427 0.363661 BFGS: 1872 09:50:31 3.175275 0.359976 BFGS: 1873 09:50:31 3.147361 0.356295 BFGS: 1874 09:50:31 3.119683 0.352618 BFGS: 1875 09:50:31 3.092241 0.348945 BFGS: 1876 09:50:31 3.065034 0.345274 BFGS: 1877 09:50:31 3.038062 0.341606 BFGS: 1878 09:50:31 3.011323 0.337941 BFGS: 1879 09:50:31 2.984817 0.334278 BFGS: 1880 09:50:32 2.958543 0.330617 BFGS: 1881 09:50:32 2.932501 0.326958 BFGS: 1882 09:50:32 2.906689 0.323301 BFGS: 1883 09:50:32 2.881106 0.319646 BFGS: 1884 09:50:32 2.855752 0.315992 BFGS: 1885 09:50:32 2.830626 0.312340 BFGS: 1886 09:50:33 2.805727 0.308690 BFGS: 1887 09:50:33 2.781054 0.305041 BFGS: 1888 09:50:33 2.756606 0.301394 BFGS: 1889 09:50:33 2.732382 0.297749 BFGS: 1890 09:50:33 2.708381 0.294106 BFGS: 1891 09:50:33 2.684602 0.290464 BFGS: 1892 09:50:33 2.661044 0.286824 BFGS: 1893 09:50:34 2.637706 0.283186 BFGS: 1894 09:50:34 2.614587 0.279550 BFGS: 1895 09:50:34 2.591686 0.275917 BFGS: 1896 09:50:34 2.569003 0.272285 BFGS: 1897 09:50:34 2.546535 0.268656 BFGS: 1898 09:50:34 2.524282 0.265029 BFGS: 1899 09:50:34 2.502243 0.261404 BFGS: 1900 09:50:34 2.480416 0.257782 BFGS: 1901 09:50:35 2.458801 0.254163 BFGS: 1902 09:50:35 2.437397 0.250547 BFGS: 1903 09:50:35 2.416202 0.246933 BFGS: 1904 09:50:35 2.395215 0.243323 BFGS: 1905 09:50:35 2.374436 0.239716 BFGS: 1906 09:50:35 2.353857 0.236113 BFGS: 1907 09:50:36 2.333484 0.232528 BFGS: 1908 09:50:36 2.313315 0.229420 BFGS: 1909 09:50:36 2.293346 0.228159 BFGS: 1910 09:50:36 2.273574 0.226907 BFGS: 1911 09:50:36 2.253997 0.225663 BFGS: 1912 09:50:36 2.234612 0.224427 BFGS: 1913 09:50:36 2.215418 0.223198 BFGS: 1914 09:50:37 2.196412 0.221975 BFGS: 1915 09:50:37 2.177592 0.220760 BFGS: 1916 09:50:37 2.158957 0.219551 BFGS: 1917 09:50:37 2.140504 0.218348 BFGS: 1918 09:50:37 2.122232 0.217151 BFGS: 1919 09:50:37 2.104139 0.215960 BFGS: 1920 09:50:37 2.086223 0.214774 BFGS: 1921 09:50:37 2.068484 0.213594 BFGS: 1922 09:50:38 2.050918 0.212420 BFGS: 1923 09:50:38 2.033526 0.211251 BFGS: 1924 09:50:38 2.016304 0.210086 BFGS: 1925 09:50:38 1.999252 0.208927 BFGS: 1926 09:50:38 1.982368 0.207773 BFGS: 1927 09:50:38 1.965652 0.206624 BFGS: 1928 09:50:38 1.949100 0.205480 BFGS: 1929 09:50:38 1.932712 0.204340 BFGS: 1930 09:50:39 1.916487 0.203204 BFGS: 1931 09:50:39 1.900423 0.202073 BFGS: 1932 09:50:39 1.884519 0.200947 BFGS: 1933 09:50:39 1.868774 0.199824 BFGS: 1934 09:50:39 1.853185 0.198706 BFGS: 1935 09:50:39 1.837753 0.197591 BFGS: 1936 09:50:39 1.822475 0.196481 BFGS: 1937 09:50:40 1.807350 0.195375 BFGS: 1938 09:50:40 1.792377 0.194272 BFGS: 1939 09:50:40 1.777555 0.193173 BFGS: 1940 09:50:40 1.762882 0.192077 BFGS: 1941 09:50:40 1.748357 0.190985 BFGS: 1942 09:50:40 1.733980 0.189897 BFGS: 1943 09:50:40 1.719748 0.188811 BFGS: 1944 09:50:40 1.705660 0.187729 BFGS: 1945 09:50:41 1.691716 0.186651 BFGS: 1946 09:50:41 1.677913 0.185575 BFGS: 1947 09:50:41 1.664252 0.184502 BFGS: 1948 09:50:41 1.650730 0.183432 BFGS: 1949 09:50:41 1.637346 0.182365 BFGS: 1950 09:50:41 1.624100 0.181300 BFGS: 1951 09:50:41 1.610990 0.180239 BFGS: 1952 09:50:41 1.598014 0.179179 BFGS: 1953 09:50:41 1.585172 0.178123 BFGS: 1954 09:50:42 1.572463 0.177068 BFGS: 1955 09:50:42 1.559885 0.176016 BFGS: 1956 09:50:42 1.547437 0.174966 BFGS: 1957 09:50:42 1.535119 0.173919 BFGS: 1958 09:50:42 1.522928 0.172873 BFGS: 1959 09:50:42 1.510864 0.171830 BFGS: 1960 09:50:42 1.498922 0.170788 BFGS: 1961 09:50:42 1.487095 0.169736 BFGS: 1962 09:50:43 1.475380 0.168671 BFGS: 1963 09:50:43 1.463775 0.167595 BFGS: 1964 09:50:43 1.452280 0.166508 BFGS: 1965 09:50:43 1.440892 0.165413 BFGS: 1966 09:50:43 1.429602 0.164309 BFGS: 1967 09:50:43 1.418405 0.163197 BFGS: 1968 09:50:43 1.407300 0.162079 BFGS: 1969 09:50:43 1.396284 0.160959 BFGS: 1970 09:50:43 1.385343 0.159840 BFGS: 1971 09:50:44 1.374476 0.158728 BFGS: 1972 09:50:44 1.363680 0.157621 BFGS: 1973 09:50:44 1.352954 0.156522 BFGS: 1974 09:50:44 1.342297 0.155429 BFGS: 1975 09:50:44 1.331709 0.154343 BFGS: 1976 09:50:44 1.321189 0.153265 BFGS: 1977 09:50:44 1.310735 0.152194 BFGS: 1978 09:50:44 1.300345 0.151130 BFGS: 1979 09:50:45 1.290028 0.151441 BFGS: 1980 09:50:45 1.279782 0.152300 BFGS: 1981 09:50:45 1.269605 0.153056 BFGS: 1982 09:50:45 1.259498 0.153719 BFGS: 1983 09:50:45 1.249459 0.154301 BFGS: 1984 09:50:45 1.239487 0.154811 BFGS: 1985 09:50:45 1.229581 0.155254 BFGS: 1986 09:50:45 1.219742 0.155638 BFGS: 1987 09:50:46 1.209964 0.155967 BFGS: 1988 09:50:46 1.200247 0.156247 BFGS: 1989 09:50:46 1.190592 0.156477 BFGS: 1990 09:50:46 1.180998 0.156656 BFGS: 1991 09:50:46 1.171464 0.156784 BFGS: 1992 09:50:46 1.161989 0.156860 BFGS: 1993 09:50:46 1.152573 0.156885 BFGS: 1994 09:50:46 1.143216 0.156861 BFGS: 1995 09:50:47 1.133916 0.156788 BFGS: 1996 09:50:47 1.124674 0.156667 BFGS: 1997 09:50:47 1.115489 0.156501 BFGS: 1998 09:50:47 1.106360 0.156290 BFGS: 1999 09:50:47 1.097288 0.156037 BFGS: 2000 09:50:47 1.088271 0.155742 BFGS: 2001 09:50:47 1.079310 0.155409 BFGS: 2002 09:50:48 1.070405 0.155037 BFGS: 2003 09:50:48 1.061554 0.154626 BFGS: 2004 09:50:48 1.052759 0.154180 BFGS: 2005 09:50:48 1.044018 0.153697 BFGS: 2006 09:50:48 1.035331 0.153179 BFGS: 2007 09:50:48 1.026699 0.152628 BFGS: 2008 09:50:48 1.018120 0.152046 BFGS: 2009 09:50:49 1.009595 0.151435 BFGS: 2010 09:50:49 1.001123 0.150798 BFGS: 2011 09:50:49 0.992704 0.150136 BFGS: 2012 09:50:49 0.984339 0.149450 BFGS: 2013 09:50:49 0.976026 0.148742 BFGS: 2014 09:50:49 0.967766 0.148013 BFGS: 2015 09:50:49 0.959558 0.147264 BFGS: 2016 09:50:50 0.951403 0.146497 BFGS: 2017 09:50:50 0.943299 0.145711 BFGS: 2018 09:50:50 0.935248 0.144910 BFGS: 2019 09:50:50 0.927249 0.144092 BFGS: 2020 09:50:50 0.919301 0.143259 BFGS: 2021 09:50:50 0.911405 0.142412 BFGS: 2022 09:50:50 0.903561 0.141551 BFGS: 2023 09:50:50 0.895767 0.140677 BFGS: 2024 09:50:51 0.888026 0.139791 BFGS: 2025 09:50:51 0.880335 0.138894 BFGS: 2026 09:50:51 0.872695 0.137985 BFGS: 2027 09:50:51 0.865106 0.137066 BFGS: 2028 09:50:52 0.857568 0.136137 BFGS: 2029 09:50:52 0.850081 0.135199 BFGS: 2030 09:50:52 0.842645 0.134251 BFGS: 2031 09:50:52 0.835259 0.133295 BFGS: 2032 09:50:52 0.827923 0.132331 BFGS: 2033 09:50:52 0.820638 0.131359 BFGS: 2034 09:50:52 0.813403 0.130380 BFGS: 2035 09:50:53 0.806218 0.129394 BFGS: 2036 09:50:53 0.799080 0.128401 BFGS: 2037 09:50:53 0.791986 0.127365 BFGS: 2038 09:50:53 0.784935 0.126283 BFGS: 2039 09:50:53 0.777925 0.125166 BFGS: 2040 09:50:53 0.770956 0.124025 BFGS: 2041 09:50:53 0.764026 0.122866 BFGS: 2042 09:50:53 0.757135 0.121694 BFGS: 2043 09:50:54 0.750283 0.120512 BFGS: 2044 09:50:54 0.743469 0.119323 BFGS: 2045 09:50:54 0.736693 0.118131 BFGS: 2046 09:50:54 0.729955 0.116939 BFGS: 2047 09:50:54 0.723254 0.115751 BFGS: 2048 09:50:54 0.716589 0.114569 BFGS: 2049 09:50:54 0.709960 0.113394 BFGS: 2050 09:50:54 0.703367 0.112228 BFGS: 2051 09:50:55 0.696810 0.111071 BFGS: 2052 09:50:55 0.690287 0.109925 BFGS: 2053 09:50:55 0.683799 0.108790 BFGS: 2054 09:50:55 0.677345 0.107667 BFGS: 2055 09:50:55 0.670926 0.106556 BFGS: 2056 09:50:55 0.664540 0.105457 BFGS: 2057 09:50:55 0.658187 0.104370 BFGS: 2058 09:50:55 0.651869 0.103295 BFGS: 2059 09:50:55 0.645583 0.102232 BFGS: 2060 09:50:55 0.639330 0.101181 BFGS: 2061 09:50:56 0.633110 0.100143 BFGS: 2062 09:50:56 0.626923 0.099116 BFGS: 2063 09:50:56 0.620768 0.098100 BFGS: 2064 09:50:56 0.614645 0.097096 BFGS: 2065 09:50:56 0.608555 0.096103 BFGS: 2066 09:50:56 0.602497 0.095121 BFGS: 2067 09:50:56 0.596471 0.094543 BFGS: 2068 09:50:56 0.590476 0.093987 BFGS: 2069 09:50:57 0.584514 0.093432 BFGS: 2070 09:50:57 0.578583 0.092876 BFGS: 2071 09:50:57 0.572684 0.092321 BFGS: 2072 09:50:57 0.566817 0.091765 BFGS: 2073 09:50:57 0.560982 0.091210 BFGS: 2074 09:50:57 0.555179 0.090654 BFGS: 2075 09:50:57 0.549407 0.090099 BFGS: 2076 09:50:57 0.543667 0.089544 BFGS: 2077 09:50:58 0.537959 0.088989 BFGS: 2078 09:50:58 0.532282 0.088434 BFGS: 2079 09:50:58 0.526637 0.087879 BFGS: 2080 09:50:58 0.521023 0.087324 BFGS: 2081 09:50:58 0.515441 0.086770 BFGS: 2082 09:50:58 0.509890 0.086216 BFGS: 2083 09:50:58 0.504370 0.085662 BFGS: 2084 09:50:59 0.498881 0.085108 BFGS: 2085 09:50:59 0.493424 0.084555 BFGS: 2086 09:50:59 0.487998 0.084001 BFGS: 2087 09:50:59 0.482603 0.083449 BFGS: 2088 09:50:59 0.477240 0.082896 BFGS: 2089 09:50:59 0.471908 0.082344 BFGS: 2090 09:51:00 0.466606 0.081792 BFGS: 2091 09:51:00 0.461336 0.081240 BFGS: 2092 09:51:00 0.456097 0.080689 BFGS: 2093 09:51:00 0.450889 0.080138 BFGS: 2094 09:51:00 0.445712 0.079588 BFGS: 2095 09:51:00 0.440566 0.079038 BFGS: 2096 09:51:01 0.435452 0.078488 BFGS: 2097 09:51:01 0.430368 0.077939 BFGS: 2098 09:51:01 0.425315 0.077390 BFGS: 2099 09:51:01 0.420293 0.076842 BFGS: 2100 09:51:01 0.415303 0.076294 BFGS: 2101 09:51:01 0.410343 0.075746 BFGS: 2102 09:51:01 0.405414 0.075199 BFGS: 2103 09:51:01 0.400516 0.074653 BFGS: 2104 09:51:02 0.395649 0.074106 BFGS: 2105 09:51:02 0.390813 0.073561 BFGS: 2106 09:51:02 0.386008 0.073016 BFGS: 2107 09:51:02 0.381234 0.072471 BFGS: 2108 09:51:02 0.376491 0.071927 BFGS: 2109 09:51:02 0.371779 0.071383 BFGS: 2110 09:51:02 0.367097 0.070840 BFGS: 2111 09:51:02 0.362447 0.070297 BFGS: 2112 09:51:03 0.357827 0.069755 BFGS: 2113 09:51:03 0.353238 0.069214 BFGS: 2114 09:51:03 0.348680 0.068673 BFGS: 2115 09:51:03 0.344153 0.068132 BFGS: 2116 09:51:03 0.339657 0.067592 BFGS: 2117 09:51:03 0.335192 0.067053 BFGS: 2118 09:51:03 0.330757 0.066514 BFGS: 2119 09:51:04 0.326353 0.065976 BFGS: 2120 09:51:04 0.321980 0.065438 BFGS: 2121 09:51:04 0.317638 0.064931 BFGS: 2122 09:51:04 0.313326 0.064445 BFGS: 2123 09:51:04 0.309046 0.063960 BFGS: 2124 09:51:04 0.304797 0.063475 BFGS: 2125 09:51:04 0.300579 0.062991 BFGS: 2126 09:51:05 0.296392 0.062507 BFGS: 2127 09:51:05 0.292236 0.062023 BFGS: 2128 09:51:05 0.288111 0.061539 BFGS: 2129 09:51:05 0.284016 0.061056 BFGS: 2130 09:51:05 0.279953 0.060573 BFGS: 2131 09:51:05 0.275920 0.060091 BFGS: 2132 09:51:06 0.271917 0.059609 BFGS: 2133 09:51:06 0.267945 0.059127 BFGS: 2134 09:51:06 0.264004 0.058646 BFGS: 2135 09:51:06 0.260092 0.058166 BFGS: 2136 09:51:06 0.256209 0.057686 BFGS: 2137 09:51:06 0.252355 0.057207 BFGS: 2138 09:51:07 0.248530 0.056728 BFGS: 2139 09:51:07 0.244733 0.056251 BFGS: 2140 09:51:07 0.240964 0.055775 BFGS: 2141 09:51:07 0.237224 0.055301 BFGS: 2142 09:51:07 0.233512 0.054828 BFGS: 2143 09:51:07 0.229829 0.054356 BFGS: 2144 09:51:07 0.226173 0.053886 BFGS: 2145 09:51:07 0.222545 0.053417 BFGS: 2146 09:51:07 0.218945 0.052948 BFGS: 2147 09:51:07 0.215374 0.052481 BFGS: 2148 09:51:07 0.211830 0.052015 BFGS: 2149 09:51:08 0.208314 0.051549 BFGS: 2150 09:51:08 0.204826 0.051085 BFGS: 2151 09:51:08 0.201366 0.050621 BFGS: 2152 09:51:08 0.197934 0.050158 BFGS: 2153 09:51:08 0.194530 0.049696 BFGS: 2154 09:51:08 0.191154 0.049234 BFGS: 2155 09:51:08 0.187806 0.048773 BFGS: 2156 09:51:08 0.184486 0.048313 BFGS: 2157 09:51:08 0.181194 0.047853 BFGS: 2158 09:51:08 0.177930 0.047394 BFGS: 2159 09:51:08 0.174695 0.046935 BFGS: 2160 09:51:08 0.171487 0.046477 BFGS: 2161 09:51:08 0.168308 0.046019 BFGS: 2162 09:51:09 0.165157 0.045562 BFGS: 2163 09:51:09 0.162035 0.045106 BFGS: 2164 09:51:09 0.158941 0.044649 BFGS: 2165 09:51:09 0.155875 0.044193 BFGS: 2166 09:51:09 0.152838 0.043738 BFGS: 2167 09:51:09 0.149829 0.043283 BFGS: 2168 09:51:09 0.146849 0.042828 BFGS: 2169 09:51:09 0.143897 0.042374 BFGS: 2170 09:51:09 0.140974 0.041920 BFGS: 2171 09:51:09 0.138080 0.041466 BFGS: 2172 09:51:10 0.135214 0.041013 BFGS: 2173 09:51:10 0.132377 0.040560 BFGS: 2174 09:51:10 0.129569 0.040107 BFGS: 2175 09:51:10 0.126790 0.039655 BFGS: 2176 09:51:10 0.124040 0.039203 BFGS: 2177 09:51:10 0.121318 0.038751 BFGS: 2178 09:51:10 0.118626 0.038299 BFGS: 2179 09:51:11 0.115963 0.037848 BFGS: 2180 09:51:11 0.113328 0.037397 BFGS: 2181 09:51:11 0.110723 0.036946 BFGS: 2182 09:51:11 0.108147 0.036496 BFGS: 2183 09:51:11 0.105601 0.036045 BFGS: 2184 09:51:11 0.103083 0.035595 BFGS: 2185 09:51:11 0.100595 0.035146 BFGS: 2186 09:51:11 0.098136 0.034696 BFGS: 2187 09:51:12 0.095706 0.034247 BFGS: 2188 09:51:12 0.093306 0.033798 BFGS: 2189 09:51:12 0.090936 0.033349 BFGS: 2190 09:51:12 0.088595 0.032900 BFGS: 2191 09:51:12 0.086283 0.032452 BFGS: 2192 09:51:12 0.084001 0.032004 BFGS: 2193 09:51:12 0.081749 0.031556 BFGS: 2194 09:51:13 0.079526 0.031108 BFGS: 2195 09:51:13 0.077333 0.030660 BFGS: 2196 09:51:13 0.075170 0.030213 BFGS: 2197 09:51:13 0.073037 0.029766 BFGS: 2198 09:51:13 0.070933 0.029319 BFGS: 2199 09:51:13 0.068860 0.028873 BFGS: 2200 09:51:13 0.066816 0.028426 BFGS: 2201 09:51:13 0.064802 0.027980 BFGS: 2202 09:51:14 0.062818 0.027534 BFGS: 2203 09:51:14 0.060865 0.027088 BFGS: 2204 09:51:14 0.058941 0.026643 BFGS: 2205 09:51:14 0.057048 0.026197 BFGS: 2206 09:51:14 0.055184 0.025752 BFGS: 2207 09:51:14 0.053351 0.025307 BFGS: 2208 09:51:14 0.051548 0.024863 BFGS: 2209 09:51:14 0.049776 0.024418 BFGS: 2210 09:51:14 0.048034 0.023974 BFGS: 2211 09:51:15 0.046322 0.023530 BFGS: 2212 09:51:15 0.044640 0.023086 BFGS: 2213 09:51:15 0.042989 0.022642 BFGS: 2214 09:51:15 0.041369 0.022199 BFGS: 2215 09:51:15 0.039779 0.021756 BFGS: 2216 09:51:15 0.038219 0.021313 BFGS: 2217 09:51:15 0.036691 0.020870 BFGS: 2218 09:51:15 0.035192 0.020428 BFGS: 2219 09:51:15 0.033725 0.019986 BFGS: 2220 09:51:15 0.032288 0.019543 BFGS: 2221 09:51:16 0.030882 0.019102 BFGS: 2222 09:51:16 0.029507 0.018660 BFGS: 2223 09:51:16 0.028163 0.018219 BFGS: 2224 09:51:16 0.026850 0.017783 BFGS: 2225 09:51:16 0.025567 0.017348 BFGS: 2226 09:51:16 0.024316 0.016914 BFGS: 2227 09:51:16 0.023095 0.016480 BFGS: 2228 09:51:16 0.021906 0.016046 BFGS: 2229 09:51:16 0.020747 0.015611 BFGS: 2230 09:51:16 0.019620 0.015177 BFGS: 2231 09:51:16 0.018524 0.014743 BFGS: 2232 09:51:16 0.017459 0.014309 BFGS: 2233 09:51:17 0.016425 0.013875 BFGS: 2234 09:51:17 0.015423 0.013441 BFGS: 2235 09:51:17 0.014451 0.013008 BFGS: 2236 09:51:17 0.013511 0.012574 BFGS: 2237 09:51:17 0.012602 0.012140 BFGS: 2238 09:51:17 0.011725 0.011707 BFGS: 2239 09:51:17 0.010879 0.011273 BFGS: 2240 09:51:17 0.010064 0.010840 BFGS: 2241 09:51:17 0.009281 0.010406 BFGS: 2242 09:51:17 0.008530 0.009973 BFGS: 2243 09:51:17 0.007809 0.009540 BFGS: 2244 09:51:17 0.007121 0.009225 BFGS: 2245 09:51:17 0.006464 0.008906 BFGS: 2246 09:51:17 0.005838 0.008580 BFGS: 2247 09:51:17 0.005245 0.008249 BFGS: 2248 09:51:17 0.004682 0.007912 BFGS: 2249 09:51:17 0.004152 0.007569 BFGS: 2250 09:51:17 0.003653 0.007219 BFGS: 2251 09:51:17 0.003187 0.006863 BFGS: 2252 09:51:17 0.002751 0.006501 BFGS: 2253 09:51:17 0.002348 0.006132 BFGS: 2254 09:51:17 0.001977 0.005756 BFGS: 2255 09:51:18 0.001638 0.005372 BFGS: 2256 09:51:18 0.001330 0.004981 BFGS: 2257 09:51:18 0.001055 0.004582 BFGS: 2258 09:51:18 0.000811 0.004174 BFGS: 2259 09:51:18 0.000600 0.003757 BFGS: 2260 09:51:18 0.000420 0.003329 BFGS: 2261 09:51:18 0.000273 0.002888 BFGS: 2262 09:51:18 0.000158 0.002433 BFGS: 2263 09:51:18 0.000075 0.001961 BFGS: 2264 09:51:18 0.000024 0.001513 BFGS: 2265 09:51:18 0.000005 0.001450 BFGS: 2266 09:51:18 0.000003 0.001208 BFGS: 2267 09:51:18 0.000000 0.000000 BFGS: 2268 09:51:18 0.000000 0.000000 BFGS: 2269 09:51:18 -0.000000 0.000000 Minimization converged after 2269 steps. Maximum force component: 8.397323240801238e-15 eV/Angstrom Maximum stress component: 8.927289252889614e-18 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', '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 = [[0.00000000e+00 3.31214723e-01 2.50000000e-01] [0.00000000e+00 6.68785277e-01 7.50000000e-01] [5.00000000e-01 8.31214723e-01 2.50000000e-01] [5.00000000e-01 1.68785277e-01 7.50000000e-01] [4.21665882e-01 1.38122874e-16 0.00000000e+00] [5.78334118e-01 1.38122874e-16 5.00000000e-01] [9.21665882e-01 5.00000000e-01 0.00000000e+00] [7.83341181e-02 5.00000000e-01 5.00000000e-01] [5.78334118e-01 1.38122874e-16 2.31599203e-33] [4.21665882e-01 1.38122874e-16 5.00000000e-01] [7.83341181e-02 5.00000000e-01 2.31396192e-33] [9.21665882e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.34826482e-02 4.04853349e-01] [0.00000000e+00 9.26517352e-01 9.04853349e-01] [0.00000000e+00 7.34826482e-02 9.51466509e-02] [0.00000000e+00 9.26517352e-01 5.95146651e-01] [5.00000000e-01 5.73482648e-01 4.04853349e-01] [5.00000000e-01 4.26517352e-01 9.04853349e-01] [5.00000000e-01 5.73482648e-01 9.51466509e-02] [5.00000000e-01 4.26517352e-01 5.95146651e-01] [1.07030235e-36 8.01719385e-01 3.88581865e-01] [0.00000000e+00 1.98280615e-01 8.88581865e-01] [1.98956159e-36 8.01719385e-01 1.11418135e-01] [1.09935710e-36 1.98280615e-01 6.11418135e-01] [5.00000000e-01 3.01719385e-01 3.88581865e-01] [5.00000000e-01 6.98280615e-01 8.88581865e-01] [5.00000000e-01 3.01719385e-01 1.11418135e-01] [5.00000000e-01 6.98280615e-01 6.11418135e-01] [2.22260035e-01 1.16481649e-01 2.50000000e-01] [7.77739965e-01 8.83518351e-01 7.50000000e-01] [7.77739965e-01 1.16481649e-01 2.50000000e-01] [2.22260035e-01 8.83518351e-01 7.50000000e-01] [7.22260035e-01 6.16481649e-01 2.50000000e-01] [2.77739965e-01 3.83518351e-01 7.50000000e-01] [2.77739965e-01 6.16481649e-01 2.50000000e-01] [7.22260035e-01 3.83518351e-01 7.50000000e-01] [1.10512864e-01 4.77459179e-01 2.50000000e-01] [8.89487136e-01 5.22540821e-01 7.50000000e-01] [8.89487136e-01 4.77459179e-01 2.50000000e-01] [1.10512864e-01 5.22540821e-01 7.50000000e-01] [6.10512864e-01 9.77459179e-01 2.50000000e-01] [3.89487136e-01 2.25408209e-02 7.50000000e-01] [3.89487136e-01 9.77459179e-01 2.50000000e-01] [6.10512864e-01 2.25408209e-02 7.50000000e-01] [6.16377383e-01 2.51745718e-01 6.14387348e-01] [3.83622617e-01 7.48254282e-01 1.14387348e-01] [3.83622617e-01 2.51745718e-01 8.85612652e-01] [6.16377383e-01 7.48254282e-01 3.85612652e-01] [1.16377383e-01 7.51745718e-01 6.14387348e-01] [8.83622617e-01 2.48254282e-01 1.14387348e-01] [8.83622617e-01 7.51745718e-01 8.85612652e-01] [1.16377383e-01 2.48254282e-01 3.85612652e-01] [3.83622617e-01 7.48254282e-01 3.85612652e-01] [6.16377383e-01 2.51745718e-01 8.85612652e-01] [6.16377383e-01 7.48254282e-01 1.14387348e-01] [3.83622617e-01 2.51745718e-01 6.14387348e-01] [8.83622617e-01 2.48254282e-01 3.85612652e-01] [1.16377383e-01 7.51745718e-01 8.85612652e-01] [1.16377383e-01 2.48254282e-01 1.14387348e-01] [8.83622617e-01 7.51745718e-01 6.14387348e-01] [7.23695215e-01 8.92085448e-02 5.94371927e-01] [2.76304785e-01 9.10791455e-01 9.43719266e-02] [2.76304785e-01 8.92085448e-02 9.05628073e-01] [7.23695215e-01 9.10791455e-01 4.05628073e-01] [2.23695215e-01 5.89208545e-01 5.94371927e-01] [7.76304785e-01 4.10791455e-01 9.43719266e-02] [7.76304785e-01 5.89208545e-01 9.05628073e-01] [2.23695215e-01 4.10791455e-01 4.05628073e-01] [2.76304785e-01 9.10791455e-01 4.05628073e-01] [7.23695215e-01 8.92085448e-02 9.05628073e-01] [7.23695215e-01 9.10791455e-01 9.43719266e-02] [2.76304785e-01 8.92085448e-02 5.94371927e-01] [7.76304785e-01 4.10791455e-01 4.05628073e-01] [2.23695215e-01 5.89208545e-01 9.05628073e-01] [2.23695215e-01 4.10791455e-01 9.43719266e-02] [7.76304785e-01 5.89208545e-01 5.94371927e-01] [8.79973364e-01 6.20432052e-02 6.19214638e-01] [1.20026636e-01 9.37956795e-01 1.19214638e-01] [1.20026636e-01 6.20432052e-02 8.80785362e-01] [8.79973364e-01 9.37956795e-01 3.80785362e-01] [3.79973364e-01 5.62043205e-01 6.19214638e-01] [6.20026636e-01 4.37956795e-01 1.19214638e-01] [6.20026636e-01 5.62043205e-01 8.80785362e-01] [3.79973364e-01 4.37956795e-01 3.80785362e-01] [1.20026636e-01 9.37956795e-01 3.80785362e-01] [8.79973364e-01 6.20432052e-02 8.80785362e-01] [8.79973364e-01 9.37956795e-01 1.19214638e-01] [1.20026636e-01 6.20432052e-02 6.19214638e-01] [6.20026636e-01 4.37956795e-01 3.80785362e-01] [3.79973364e-01 5.62043205e-01 8.80785362e-01] [3.79973364e-01 4.37956795e-01 1.19214638e-01] [6.20026636e-01 5.62043205e-01 6.19214638e-01]] cellpar = Cell([[35.10603126451925, 2.670446444563059e-35, 0.0], [-1.1333825429077614e-35, 27.548786320689732, 0.0], [0.0, 0.0, 21.39733601415772]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.39732324e-15 -6.38767790e-51 0.00000000e+00] [ 8.39732324e-15 6.38767790e-51 0.00000000e+00] [-8.39732324e-15 -6.38767790e-51 0.00000000e+00] [ 8.39732324e-15 6.38767790e-51 0.00000000e+00] [ 8.39732324e-15 6.38767790e-51 0.00000000e+00] [-8.39732324e-15 -6.38767790e-51 0.00000000e+00] [ 8.39732324e-15 6.38767790e-51 0.00000000e+00] [-8.39732324e-15 -6.38767790e-51 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.92728925e-18 -3.02202254e-90 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.67276935e-54] energy per atom = -1.9308226515220113e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0