element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:35:54 -777.868524 9.242550 BFGS: 1 16:35:54 -780.168801 9.201483 BFGS: 2 16:35:54 -782.282750 9.159945 BFGS: 3 16:35:54 -784.294451 9.118493 BFGS: 4 16:35:54 -786.243810 9.077045 BFGS: 5 16:35:54 -788.153923 9.035339 BFGS: 6 16:35:55 -790.039469 8.993056 BFGS: 7 16:35:55 -791.910321 8.949879 BFGS: 8 16:35:55 -793.771492 8.905566 BFGS: 9 16:35:55 -795.627697 8.864791 BFGS: 10 16:35:55 -797.482256 8.824322 BFGS: 11 16:35:56 -799.337368 8.782357 BFGS: 12 16:35:56 -801.194355 8.738711 BFGS: 13 16:35:56 -803.053983 8.695522 BFGS: 14 16:35:56 -804.915558 8.648200 BFGS: 15 16:35:56 -806.779686 8.598927 BFGS: 16 16:35:57 -808.645919 8.547723 BFGS: 17 16:35:57 -810.513931 8.495739 BFGS: 18 16:35:57 -812.383102 8.440780 BFGS: 19 16:35:57 -814.253109 8.385780 BFGS: 20 16:35:57 -816.121521 8.327925 BFGS: 21 16:35:57 -817.988082 8.267907 BFGS: 22 16:35:57 -819.851642 8.206388 BFGS: 23 16:35:57 -821.711253 8.143479 BFGS: 24 16:35:57 -823.566108 8.080400 BFGS: 25 16:35:57 -825.415534 8.015697 BFGS: 26 16:35:57 -827.259452 7.949238 BFGS: 27 16:35:58 -829.095832 7.881658 BFGS: 28 16:35:58 -830.923922 7.813080 BFGS: 29 16:35:58 -832.742977 7.743565 BFGS: 30 16:35:58 -834.552339 7.674338 BFGS: 31 16:35:58 -836.350929 7.602733 BFGS: 32 16:35:58 -838.139228 7.530422 BFGS: 33 16:35:58 -839.915925 7.457272 BFGS: 34 16:35:58 -841.680476 7.383221 BFGS: 35 16:35:58 -843.432407 7.308228 BFGS: 36 16:35:59 -845.171573 7.232405 BFGS: 37 16:35:59 -846.898143 7.156002 BFGS: 38 16:35:59 -848.611220 7.077782 BFGS: 39 16:36:00 -850.310586 6.998489 BFGS: 40 16:36:00 -851.996109 6.918058 BFGS: 41 16:36:00 -853.667783 6.836464 BFGS: 42 16:36:00 -855.325858 6.753688 BFGS: 43 16:36:00 -856.969162 6.669783 BFGS: 44 16:36:01 -858.597526 6.584666 BFGS: 45 16:36:01 -860.211171 6.498450 BFGS: 46 16:36:01 -861.810634 6.411867 BFGS: 47 16:36:01 -863.396430 6.323478 BFGS: 48 16:36:01 -864.969005 6.234063 BFGS: 49 16:36:02 -866.528947 6.143761 BFGS: 50 16:36:02 -868.077323 6.053263 BFGS: 51 16:36:02 -869.614874 5.961406 BFGS: 52 16:36:02 -871.143666 5.870344 BFGS: 53 16:36:02 -872.665722 5.777283 BFGS: 54 16:36:02 -874.181106 5.687218 BFGS: 55 16:36:02 -875.691290 5.605970 BFGS: 56 16:36:03 -877.198279 5.525413 BFGS: 57 16:36:03 -878.703935 5.447305 BFGS: 58 16:36:03 -880.210205 5.367630 BFGS: 59 16:36:03 -881.719731 5.290593 BFGS: 60 16:36:03 -883.233461 5.214976 BFGS: 61 16:36:04 -884.753316 5.143522 BFGS: 62 16:36:04 -886.302661 5.075131 BFGS: 63 16:36:04 -887.898228 5.010010 BFGS: 64 16:36:04 -889.560576 4.953161 BFGS: 65 16:36:04 -891.310161 4.904569 BFGS: 66 16:36:05 -893.164880 4.866757 BFGS: 67 16:36:05 -895.137469 4.841720 BFGS: 68 16:36:05 -897.235641 4.829813 BFGS: 69 16:36:05 -899.461921 4.829944 BFGS: 70 16:36:05 -901.820819 4.844307 BFGS: 71 16:36:05 -904.309319 4.871366 BFGS: 72 16:36:05 -906.936914 4.911220 BFGS: 73 16:36:05 -909.698102 4.963332 BFGS: 74 16:36:05 -912.605543 5.029166 BFGS: 75 16:36:05 -915.640193 5.106394 BFGS: 76 16:36:06 -918.810699 5.193844 BFGS: 77 16:36:06 -921.913012 5.283260 BFGS: 78 16:36:06 -925.367470 5.386125 BFGS: 79 16:36:06 -928.812905 5.499541 BFGS: 80 16:36:06 -932.063983 5.609357 BFGS: 81 16:36:06 -935.930067 5.740780 BFGS: 82 16:36:06 -939.770510 5.869770 BFGS: 83 16:36:06 -943.966395 6.109844 BFGS: 84 16:36:07 -948.127807 6.355541 BFGS: 85 16:36:07 -951.561228 6.577366 BFGS: 86 16:36:07 -955.487782 6.812052 BFGS: 87 16:36:07 -959.398408 7.043145 BFGS: 88 16:36:07 -963.029287 7.249916 BFGS: 89 16:36:07 -966.862411 7.459322 BFGS: 90 16:36:07 -970.656841 7.670272 BFGS: 91 16:36:08 -974.455608 7.872196 BFGS: 92 16:36:08 -977.608747 7.989647 BFGS: 93 16:36:08 -981.442096 8.231983 BFGS: 94 16:36:08 -984.961095 8.432185 BFGS: 95 16:36:09 -988.379118 8.621049 BFGS: 96 16:36:09 -991.680344 8.798501 BFGS: 97 16:36:10 -994.860375 8.962668 BFGS: 98 16:36:10 -997.934064 9.117335 BFGS: 99 16:36:10 -1000.916460 9.257754 BFGS: 100 16:36:11 -1003.831135 9.390634 BFGS: 101 16:36:11 -1006.683745 9.512989 BFGS: 102 16:36:11 -1009.482808 9.624687 BFGS: 103 16:36:11 -1012.230945 9.724804 BFGS: 104 16:36:11 -1014.934474 9.815852 BFGS: 105 16:36:12 -1017.587766 9.896873 BFGS: 106 16:36:12 -1020.191333 9.968944 BFGS: 107 16:36:12 -1022.741944 10.032066 BFGS: 108 16:36:12 -1025.239665 10.088146 BFGS: 109 16:36:13 -1027.683116 10.137671 BFGS: 110 16:36:13 -1030.076556 10.180924 BFGS: 111 16:36:13 -1032.420820 10.220932 BFGS: 112 16:36:14 -1034.721380 10.258609 BFGS: 113 16:36:14 -1036.982305 10.293070 BFGS: 114 16:36:14 -1039.210327 10.328247 BFGS: 115 16:36:14 -1041.409230 10.360031 BFGS: 116 16:36:15 -1043.584957 10.391032 BFGS: 117 16:36:15 -1045.746260 10.421427 BFGS: 118 16:36:15 -1047.895151 10.452832 BFGS: 119 16:36:16 -1050.037607 10.483115 BFGS: 120 16:36:16 -1052.174757 10.513363 BFGS: 121 16:36:16 -1054.309431 10.543204 BFGS: 122 16:36:16 -1056.444086 10.571454 BFGS: 123 16:36:17 -1058.579941 10.600192 BFGS: 124 16:36:17 -1060.715044 10.627798 BFGS: 125 16:36:17 -1062.847332 10.656618 BFGS: 126 16:36:18 -1064.990567 10.683457 BFGS: 127 16:36:18 -1067.122160 10.710996 BFGS: 128 16:36:18 -1069.323491 10.742916 BFGS: 129 16:36:18 -1071.513423 10.773649 BFGS: 130 16:36:19 -1073.783117 10.805356 BFGS: 131 16:36:19 -1075.972340 10.847037 BFGS: 132 16:36:19 -1078.162388 10.881696 BFGS: 133 16:36:20 -1080.352454 10.917259 BFGS: 134 16:36:20 -1082.542551 10.953825 BFGS: 135 16:36:20 -1084.735379 10.986489 BFGS: 136 16:36:21 -1086.926225 11.017242 BFGS: 137 16:36:21 -1089.115352 11.046602 BFGS: 138 16:36:21 -1091.298954 11.074446 BFGS: 139 16:36:21 -1093.475960 11.100776 BFGS: 140 16:36:22 -1095.644422 11.126154 BFGS: 141 16:36:22 -1097.796988 11.150358 BFGS: 142 16:36:22 -1099.936000 11.175822 BFGS: 143 16:36:23 -1102.051337 11.195678 BFGS: 144 16:36:23 -1104.143974 11.214584 BFGS: 145 16:36:23 -1106.208779 11.232732 BFGS: 146 16:36:23 -1108.246215 11.294540 BFGS: 147 16:36:24 -1110.252127 11.433751 BFGS: 148 16:36:24 -1112.226691 11.566619 BFGS: 149 16:36:24 -1114.169366 11.693130 BFGS: 150 16:36:24 -1116.081127 11.814712 BFGS: 151 16:36:24 -1117.962754 11.930231 BFGS: 152 16:36:24 -1119.815705 12.042583 BFGS: 153 16:36:24 -1121.641682 12.148851 BFGS: 154 16:36:25 -1123.441068 12.253928 BFGS: 155 16:36:25 -1125.220072 12.347438 BFGS: 156 16:36:25 -1126.977169 12.448385 BFGS: 157 16:36:25 -1128.716651 12.534458 BFGS: 158 16:36:25 -1130.437818 12.634788 BFGS: 159 16:36:25 -1132.145603 12.708432 BFGS: 160 16:36:25 -1133.836825 12.813130 BFGS: 161 16:36:26 -1135.521503 12.869746 BFGS: 162 16:36:26 -1137.193522 12.981937 BFGS: 163 16:36:26 -1138.862570 13.017871 BFGS: 164 16:36:26 -1140.520884 13.137978 BFGS: 165 16:36:26 -1142.179294 13.161239 BFGS: 166 16:36:26 -1143.829742 13.276497 BFGS: 167 16:36:26 -1145.481584 13.306895 BFGS: 168 16:36:27 -1147.128326 13.399081 BFGS: 169 16:36:27 -1148.776170 13.441383 BFGS: 170 16:36:27 -1150.421559 13.514383 BFGS: 171 16:36:27 -1152.067834 13.562730 BFGS: 172 16:36:27 -1153.713045 13.624117 BFGS: 173 16:36:27 -1155.358654 13.672504 BFGS: 174 16:36:27 -1157.004573 13.725207 BFGS: 175 16:36:27 -1158.651243 13.776117 BFGS: 176 16:36:27 -1160.296971 13.825972 BFGS: 177 16:36:28 -1161.931903 13.889432 BFGS: 178 16:36:28 -1163.547845 13.955772 BFGS: 179 16:36:28 -1165.135216 14.041449 BFGS: 180 16:36:28 -1166.671588 14.140048 BFGS: 181 16:36:28 -1168.128343 14.265499 BFGS: 182 16:36:28 -1169.485675 14.388446 BFGS: 183 16:36:28 -1170.841188 14.436118 BFGS: 184 16:36:29 -1172.143410 14.490884 BFGS: 185 16:36:29 -1173.434103 14.486949 BFGS: 186 16:36:29 -1174.681697 14.503162 BFGS: 187 16:36:29 -1175.909939 14.477114 BFGS: 188 16:36:29 -1177.106155 14.468846 BFGS: 189 16:36:29 -1178.288774 14.429308 BFGS: 190 16:36:29 -1179.442571 14.414973 BFGS: 191 16:36:30 -1180.585275 14.370621 BFGS: 192 16:36:30 -1181.706643 14.355007 BFGS: 193 16:36:30 -1182.816851 14.310781 BFGS: 194 16:36:30 -1183.911065 14.291638 BFGS: 195 16:36:30 -1184.995345 14.250793 BFGS: 196 16:36:30 -1186.067361 14.228027 BFGS: 197 16:36:30 -1187.131101 14.188335 BFGS: 198 16:36:31 -1188.185244 14.160831 BFGS: 199 16:36:31 -1189.232151 14.119799 BFGS: 200 16:36:31 -1190.270796 14.086414 BFGS: 201 16:36:31 -1191.302201 14.041879 BFGS: 202 16:36:31 -1192.325517 14.001757 BFGS: 203 16:36:31 -1193.334796 13.955784 BFGS: 204 16:36:32 -1194.336752 13.905421 BFGS: 205 16:36:32 -1195.325775 13.850864 BFGS: 206 16:36:32 -1196.303583 13.794676 BFGS: 207 16:36:32 -1197.261391 13.736808 BFGS: 208 16:36:33 -1198.197489 13.678710 BFGS: 209 16:36:33 -1199.115921 13.608483 BFGS: 210 16:36:33 -1200.016418 13.540925 BFGS: 211 16:36:33 -1200.884245 13.468043 BFGS: 212 16:36:33 -1201.724092 13.393862 BFGS: 213 16:36:33 -1202.551092 13.304920 BFGS: 214 16:36:34 -1203.412072 13.216851 BFGS: 215 16:36:34 -1204.262674 13.124554 BFGS: 216 16:36:34 -1205.133059 13.027782 BFGS: 217 16:36:34 -1205.948171 12.927141 BFGS: 218 16:36:34 -1206.746468 12.815101 BFGS: 219 16:36:34 -1207.554591 12.697061 BFGS: 220 16:36:35 -1208.364850 12.743427 BFGS: 221 16:36:35 -1209.148220 12.822401 BFGS: 222 16:36:35 -1210.001919 12.890847 BFGS: 223 16:36:35 -1210.832494 12.966223 BFGS: 224 16:36:35 -1211.638010 13.037535 BFGS: 225 16:36:35 -1212.423766 13.112233 BFGS: 226 16:36:35 -1213.240255 13.180552 BFGS: 227 16:36:36 -1214.047440 13.252364 BFGS: 228 16:36:36 -1214.843904 13.322023 BFGS: 229 16:36:36 -1215.625127 13.391548 BFGS: 230 16:36:36 -1216.418969 13.458274 BFGS: 231 16:36:36 -1217.281964 13.532420 BFGS: 232 16:36:36 -1218.183957 13.594920 BFGS: 233 16:36:37 -1219.476259 13.658058 BFGS: 234 16:36:37 -1220.443744 13.727367 BFGS: 235 16:36:37 -1221.485504 13.793160 BFGS: 236 16:36:37 -1222.623587 13.855911 BFGS: 237 16:36:37 -1223.834866 13.923001 BFGS: 238 16:36:37 -1225.096417 13.983812 BFGS: 239 16:36:37 -1226.375615 14.050019 BFGS: 240 16:36:37 -1227.658749 14.110085 BFGS: 241 16:36:37 -1228.928614 14.179053 BFGS: 242 16:36:37 -1230.191034 14.240616 BFGS: 243 16:36:37 -1231.436364 14.314284 BFGS: 244 16:36:37 -1232.670517 14.379394 BFGS: 245 16:36:37 -1233.887769 14.461161 BFGS: 246 16:36:37 -1235.092801 14.529937 BFGS: 247 16:36:37 -1236.278016 14.621999 BFGS: 248 16:36:38 -1237.450650 14.694089 BFGS: 249 16:36:38 -1238.605612 14.798038 BFGS: 250 16:36:38 -1239.745860 14.873499 BFGS: 251 16:36:38 -1240.866768 14.986803 BFGS: 252 16:36:38 -1241.974071 15.069016 BFGS: 253 16:36:38 -1243.065704 15.183496 BFGS: 254 16:36:39 -1244.140556 15.278191 BFGS: 255 16:36:39 -1245.200652 15.391184 BFGS: 256 16:36:39 -1246.249254 15.494924 BFGS: 257 16:36:39 -1247.282482 15.607794 BFGS: 258 16:36:39 -1248.300930 15.720059 BFGS: 259 16:36:40 -1249.308757 15.833509 BFGS: 260 16:36:40 -1250.301574 15.950321 BFGS: 261 16:36:40 -1251.285536 16.063610 BFGS: 262 16:36:40 -1252.253843 16.184690 BFGS: 263 16:36:40 -1253.212944 16.298174 BFGS: 264 16:36:41 -1254.160567 16.422162 BFGS: 265 16:36:41 -1255.103921 16.533959 BFGS: 266 16:36:41 -1256.027544 16.661849 BFGS: 267 16:36:41 -1256.953410 16.766015 BFGS: 268 16:36:41 -1257.856378 16.900204 BFGS: 269 16:36:41 -1258.770289 17.000130 BFGS: 270 16:36:41 -1259.658198 17.141066 BFGS: 271 16:36:41 -1260.565159 17.233016 BFGS: 272 16:36:41 -1261.440958 17.381323 BFGS: 273 16:36:41 -1262.336029 17.467113 BFGS: 274 16:36:41 -1263.198801 17.619593 BFGS: 275 16:36:41 -1264.089315 17.702435 BFGS: 276 16:36:41 -1264.942339 17.856573 BFGS: 277 16:36:41 -1265.834375 17.941069 BFGS: 278 16:36:41 -1266.679490 18.091431 BFGS: 279 16:36:41 -1267.578514 18.190517 BFGS: 280 16:36:42 -1268.416357 18.415085 BFGS: 281 16:36:42 -1269.325253 18.739355 BFGS: 282 16:36:42 -1270.154884 18.936215 BFGS: 283 16:36:42 -1271.049288 19.285016 BFGS: 284 16:36:42 -1271.881668 19.443461 BFGS: 285 16:36:42 -1272.764640 19.840012 BFGS: 286 16:36:42 -1273.602108 19.993474 BFGS: 287 16:36:42 -1274.479561 20.388552 BFGS: 288 16:36:42 -1275.321754 20.547640 BFGS: 289 16:36:42 -1276.191024 20.931736 BFGS: 290 16:36:43 -1277.040993 21.107371 BFGS: 291 16:36:43 -1277.913669 21.461794 BFGS: 292 16:36:43 -1278.772072 21.656293 BFGS: 293 16:36:43 -1279.650546 21.981248 BFGS: 294 16:36:43 -1280.509466 22.186759 BFGS: 295 16:36:44 -1281.394363 22.476589 BFGS: 296 16:36:44 -1282.241275 22.677705 BFGS: 297 16:36:44 -1283.152559 22.939790 BFGS: 298 16:36:44 -1283.980530 23.110926 BFGS: 299 16:36:44 -1284.893460 23.346350 BFGS: 300 16:36:44 -1285.706700 23.488392 BFGS: 301 16:36:44 -1286.528039 23.678229 BFGS: 302 16:36:45 -1287.280242 23.821880 BFGS: 303 16:36:45 -1288.224073 23.943481 BFGS: 304 16:36:45 -1289.178327 24.038825 BFGS: 305 16:36:45 -1290.130272 24.135872 BFGS: 306 16:36:45 -1291.057703 24.218221 BFGS: 307 16:36:45 -1292.004402 24.297265 BFGS: 308 16:36:45 -1292.949751 24.375758 BFGS: 309 16:36:45 -1293.891911 24.457223 BFGS: 310 16:36:45 -1294.829087 24.540736 BFGS: 311 16:36:45 -1295.758129 24.617804 BFGS: 312 16:36:45 -1296.679169 24.698114 BFGS: 313 16:36:45 -1297.587935 24.773827 BFGS: 314 16:36:46 -1298.484814 24.847210 BFGS: 315 16:36:46 -1299.367591 24.922978 BFGS: 316 16:36:46 -1300.235572 24.995144 BFGS: 317 16:36:46 -1301.089101 25.062608 BFGS: 318 16:36:46 -1301.926560 25.126553 BFGS: 319 16:36:46 -1302.748478 25.190762 BFGS: 320 16:36:46 -1303.555376 25.256158 BFGS: 321 16:36:47 -1304.347477 25.310235 BFGS: 322 16:36:47 -1305.124873 25.366575 BFGS: 323 16:36:47 -1305.889843 25.411631 BFGS: 324 16:36:47 -1306.643701 25.449519 BFGS: 325 16:36:47 -1307.388119 25.478349 BFGS: 326 16:36:47 -1308.124452 25.496524 BFGS: 327 16:36:47 -1308.855182 25.510624 BFGS: 328 16:36:47 -1309.583043 25.515073 BFGS: 329 16:36:47 -1310.309422 25.506351 BFGS: 330 16:36:47 -1311.037199 25.492959 BFGS: 331 16:36:47 -1311.767245 25.463078 BFGS: 332 16:36:47 -1312.501588 25.428903 BFGS: 333 16:36:47 -1313.249392 25.365933 BFGS: 334 16:36:47 -1314.025739 25.287525 BFGS: 335 16:36:47 -1314.846985 25.183893 BFGS: 336 16:36:47 -1315.741459 25.056896 BFGS: 337 16:36:47 -1316.737021 24.893721 BFGS: 338 16:36:47 -1317.870630 24.731950 BFGS: 339 16:36:48 -1319.173781 24.528831 BFGS: 340 16:36:48 -1320.679448 24.348386 BFGS: 341 16:36:48 -1322.408053 24.118198 BFGS: 342 16:36:48 -1324.380770 23.940425 BFGS: 343 16:36:48 -1326.598364 23.688170 BFGS: 344 16:36:48 -1329.058033 23.537909 BFGS: 345 16:36:48 -1331.742318 23.265446 BFGS: 346 16:36:48 -1334.624670 23.185362 BFGS: 347 16:36:48 -1337.674606 22.870646 BFGS: 348 16:36:48 -1340.839298 23.107592 BFGS: 349 16:36:48 -1343.955357 23.698154 BFGS: 350 16:36:48 -1347.389059 23.294334 BFGS: 351 16:36:48 -1350.888022 22.713226 BFGS: 352 16:36:48 -1354.187243 21.676420 BFGS: 353 16:36:48 -1358.018052 22.376336 BFGS: 354 16:36:48 -1361.328429 22.423568 BFGS: 355 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12.605403 BFGS: 973 16:37:26 -2110.068960 12.650945 BFGS: 974 16:37:26 -2110.414570 12.701052 BFGS: 975 16:37:26 -2110.746115 12.744500 BFGS: 976 16:37:26 -2111.066327 12.795251 BFGS: 977 16:37:26 -2111.372616 12.834402 BFGS: 978 16:37:26 -2111.669480 12.886777 BFGS: 979 16:37:26 -2111.953536 12.919472 BFGS: 980 16:37:26 -2112.231774 12.974703 BFGS: 981 16:37:26 -2112.498145 13.000033 BFGS: 982 16:37:27 -2112.763328 13.056159 BFGS: 983 16:37:27 -2113.020929 13.078810 BFGS: 984 16:37:27 -2113.285712 13.128496 BFGS: 985 16:37:27 -2113.558678 13.154920 BFGS: 986 16:37:27 -2113.864015 13.203152 BFGS: 987 16:37:27 -2114.239128 13.254576 BFGS: 988 16:37:27 -2114.551568 13.273833 BFGS: 989 16:37:27 -2114.826879 13.235815 BFGS: 990 16:37:27 -2115.007657 13.172653 BFGS: 991 16:37:27 -2115.154378 13.110836 BFGS: 992 16:37:27 -2115.273749 13.034876 BFGS: 993 16:37:27 -2115.370201 12.967151 BFGS: 994 16:37:27 -2115.446774 12.885181 BFGS: 995 16:37:27 -2115.508259 12.815310 BFGS: 996 16:37:27 -2115.564860 12.718330 BFGS: 997 16:37:28 -2115.637559 12.636553 BFGS: 998 16:37:28 -2115.775597 12.489368 BFGS: 999 16:37:28 -2116.059428 12.347734 BFGS: 1000 16:37:28 -2116.454874 12.227699 BFGS: 1001 16:37:28 -2116.670970 12.251301 BFGS: 1002 16:37:28 -2116.855169 12.277574 BFGS: 1003 16:37:28 -2117.044021 12.305459 BFGS: 1004 16:37:28 -2117.247839 12.323953 BFGS: 1005 16:37:28 -2117.482464 12.328167 BFGS: 1006 16:37:28 -2117.761954 12.311432 BFGS: 1007 16:37:28 -2118.132364 12.247305 BFGS: 1008 16:37:28 -2118.646071 12.063583 BFGS: 1009 16:37:28 -2119.040009 11.857768 BFGS: 1010 16:37:28 -2119.319090 11.736301 BFGS: 1011 16:37:28 -2119.557178 11.635016 BFGS: 1012 16:37:28 -2119.793038 11.547444 BFGS: 1013 16:37:29 -2120.025864 11.456672 BFGS: 1014 16:37:29 -2120.269593 11.366168 BFGS: 1015 16:37:29 -2120.523400 11.268969 BFGS: 1016 16:37:29 -2120.794702 11.166721 BFGS: 1017 16:37:29 -2121.084782 11.056451 BFGS: 1018 16:37:29 -2121.400123 10.937331 BFGS: 1019 16:37:29 -2121.744991 10.806663 BFGS: 1020 16:37:29 -2122.126741 10.660513 BFGS: 1021 16:37:29 -2122.554118 10.496175 BFGS: 1022 16:37:29 -2123.038204 10.306719 BFGS: 1023 16:37:29 -2123.606263 10.073046 BFGS: 1024 16:37:29 -2124.307768 9.757666 BFGS: 1025 16:37:29 -2125.285206 9.166832 BFGS: 1026 16:37:29 -2125.863813 8.832791 BFGS: 1027 16:37:29 -2126.260734 8.701253 BFGS: 1028 16:37:29 -2126.595350 8.640212 BFGS: 1029 16:37:30 -2126.911416 8.606858 BFGS: 1030 16:37:30 -2127.221792 8.586355 BFGS: 1031 16:37:30 -2127.532074 8.570843 BFGS: 1032 16:37:30 -2127.846025 8.554924 BFGS: 1033 16:37:30 -2128.166071 8.535553 BFGS: 1034 16:37:30 -2128.497708 8.511220 BFGS: 1035 16:37:30 -2128.845039 8.478859 BFGS: 1036 16:37:30 -2129.214333 8.435740 BFGS: 1037 16:37:30 -2129.612646 8.379108 BFGS: 1038 16:37:30 -2130.051749 8.303228 BFGS: 1039 16:37:30 -2130.546789 8.201355 BFGS: 1040 16:37:30 -2131.118636 8.061216 BFGS: 1041 16:37:30 -2131.795166 7.861562 BFGS: 1042 16:37:30 -2132.627485 7.561005 BFGS: 1043 16:37:30 -2133.696355 7.049912 BFGS: 1044 16:37:31 -2135.176212 6.784837 BFGS: 1045 16:37:31 -2136.929963 7.316201 BFGS: 1046 16:37:31 -2138.791729 6.514598 BFGS: 1047 16:37:31 -2140.389418 5.165462 BFGS: 1048 16:37:31 -2141.669897 3.889673 BFGS: 1049 16:37:31 -2142.749426 3.342596 BFGS: 1050 16:37:31 -2143.222947 3.463960 BFGS: 1051 16:37:31 -2143.421201 3.439641 BFGS: 1052 16:37:31 -2143.597445 3.348559 BFGS: 1053 16:37:31 -2143.744128 3.248068 BFGS: 1054 16:37:31 -2143.871913 3.143665 BFGS: 1055 16:37:31 -2143.986072 3.042415 BFGS: 1056 16:37:31 -2144.088901 2.943705 BFGS: 1057 16:37:31 -2144.185850 2.854145 BFGS: 1058 16:37:31 -2144.282004 2.761614 BFGS: 1059 16:37:31 -2144.388273 2.682866 BFGS: 1060 16:37:32 -2144.523920 2.595568 BFGS: 1061 16:37:32 -2144.639450 2.638276 BFGS: 1062 16:37:32 -2144.764946 2.685719 BFGS: 1063 16:37:32 -2144.824688 2.772180 BFGS: 1064 16:37:32 -2144.865030 2.753004 BFGS: 1065 16:37:32 -2144.892158 2.716045 BFGS: 1066 16:37:32 -2144.928689 2.550973 BFGS: 1067 16:37:32 -2144.967865 2.302705 BFGS: 1068 16:37:32 -2145.009812 2.015724 BFGS: 1069 16:37:32 -2145.051678 1.991391 BFGS: 1070 16:37:32 -2145.106287 2.014636 BFGS: 1071 16:37:32 -2145.191158 1.898327 BFGS: 1072 16:37:32 -2145.331691 2.019410 BFGS: 1073 16:37:32 -2145.504591 2.171428 BFGS: 1074 16:37:32 -2145.654416 2.137404 BFGS: 1075 16:37:33 -2145.784462 1.924559 BFGS: 1076 16:37:33 -2145.887068 1.589617 BFGS: 1077 16:37:33 -2145.942058 1.373352 BFGS: 1078 16:37:33 -2145.977186 1.297582 BFGS: 1079 16:37:33 -2146.001484 1.246072 BFGS: 1080 16:37:33 -2146.012920 1.182065 BFGS: 1081 16:37:33 -2146.019198 1.228482 BFGS: 1082 16:37:33 -2146.022549 1.272400 BFGS: 1083 16:37:33 -2146.024536 1.304490 BFGS: 1084 16:37:33 -2146.025640 1.316070 BFGS: 1085 16:37:33 -2146.026372 1.311672 BFGS: 1086 16:37:33 -2146.026833 1.295600 BFGS: 1087 16:37:33 -2146.027154 1.272936 BFGS: 1088 16:37:33 -2146.027299 1.259196 BFGS: 1089 16:37:33 -2146.027381 1.245916 BFGS: 1090 16:37:33 -2146.027405 1.243061 BFGS: 1091 16:37:34 -2146.027452 1.237580 BFGS: 1092 16:37:34 -2146.027495 1.234607 BFGS: 1093 16:37:34 -2146.027643 1.228541 BFGS: 1094 16:37:34 -2146.027984 1.224803 BFGS: 1095 16:37:34 -2146.028906 1.223907 BFGS: 1096 16:37:34 -2146.031258 1.221183 BFGS: 1097 16:37:34 -2146.037361 1.212703 BFGS: 1098 16:37:34 -2146.052762 1.188657 BFGS: 1099 16:37:34 -2146.089519 1.170071 BFGS: 1100 16:37:34 -2146.167625 1.144495 BFGS: 1101 16:37:34 -2146.288794 0.895796 BFGS: 1102 16:37:34 -2146.395597 0.782207 BFGS: 1103 16:37:34 -2146.435491 0.572707 BFGS: 1104 16:37:34 -2146.440358 0.469566 BFGS: 1105 16:37:34 -2146.440603 0.458601 BFGS: 1106 16:37:35 -2146.440683 0.457166 BFGS: 1107 16:37:35 -2146.440746 0.456904 BFGS: 1108 16:37:35 -2146.440772 0.457656 BFGS: 1109 16:37:35 -2146.440925 0.462325 BFGS: 1110 16:37:35 -2146.441194 0.468327 BFGS: 1111 16:37:35 -2146.441966 0.479504 BFGS: 1112 16:37:35 -2146.443828 0.494524 BFGS: 1113 16:37:35 -2146.448583 0.511656 BFGS: 1114 16:37:35 -2146.459756 0.516866 BFGS: 1115 16:37:35 -2146.482821 0.473600 BFGS: 1116 16:37:35 -2146.517352 0.343740 BFGS: 1117 16:37:35 -2146.545197 0.188940 BFGS: 1118 16:37:35 -2146.553789 0.046716 BFGS: 1119 16:37:35 -2146.554720 0.009632 BFGS: 1120 16:37:35 -2146.554755 0.001181 BFGS: 1121 16:37:36 -2146.554756 0.000514 BFGS: 1122 16:37:36 -2146.554756 0.000165 BFGS: 1123 16:37:36 -2146.554756 0.000034 BFGS: 1124 16:37:36 -2146.554756 0.000017 BFGS: 1125 16:37:36 -2146.554756 0.000003 BFGS: 1126 16:37:36 -2146.554756 0.000001 BFGS: 1127 16:37:36 -2146.554756 0.000000 BFGS: 1128 16:37:36 -2146.554756 0.000000 BFGS: 1129 16:37:36 -2146.554756 0.000000 BFGS: 1130 16:37:36 -2146.554756 0.000000 BFGS: 1131 16:37:36 -2146.554756 0.000000 Minimization converged after 1131 steps. Maximum force component: 5.177937363950874e-09 eV/Angstrom Maximum stress component: 3.587391640585311e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.62800939e-31 2.52804549e-01 9.66606698e-01] [3.62041843e-31 7.47195451e-01 9.66606698e-01] [2.47195451e-01 5.00000000e-01 4.66606698e-01] [7.52804549e-01 5.00000000e-01 4.66606698e-01] [5.00000000e-01 7.52804549e-01 5.33393302e-01] [5.00000000e-01 2.47195451e-01 5.33393302e-01] [2.52804549e-01 0.00000000e+00 3.33933025e-02] [7.47195451e-01 1.15644366e-31 3.33933025e-02] [8.16301848e-32 3.68711597e-01 8.32973904e-01] [0.00000000e+00 6.31288403e-01 8.32973904e-01] [1.31288403e-01 5.00000000e-01 3.32973904e-01] [8.68711597e-01 5.00000000e-01 3.32973904e-01] [5.00000000e-01 8.68711597e-01 6.67026096e-01] [5.00000000e-01 1.31288403e-01 6.67026096e-01] [3.68711597e-01 0.00000000e+00 1.67026096e-01] [6.31288403e-01 2.94006290e-31 1.67026096e-01] [0.00000000e+00 3.67534708e-01 4.48694577e-01] [9.30424053e-33 6.32465292e-01 4.48694577e-01] [1.32465292e-01 5.00000000e-01 9.48694577e-01] [8.67534708e-01 5.00000000e-01 9.48694577e-01] [5.00000000e-01 8.67534708e-01 5.13054233e-02] [5.00000000e-01 1.32465292e-01 5.13054233e-02] [3.67534708e-01 0.00000000e+00 5.51305423e-01] [6.32465292e-01 1.55138454e-31 5.51305423e-01] [0.00000000e+00 1.25962834e-01 5.62035447e-01] [0.00000000e+00 8.74037166e-01 5.62035447e-01] [3.74037166e-01 5.00000000e-01 6.20354474e-02] [6.25962834e-01 5.00000000e-01 6.20354474e-02] [5.00000000e-01 6.25962834e-01 9.37964553e-01] [5.00000000e-01 3.74037166e-01 9.37964553e-01] [1.25962834e-01 0.00000000e+00 4.37964553e-01] [8.74037166e-01 2.61086666e-31 4.37964553e-01] [1.65001049e-31 1.34073699e-01 7.18880078e-01] [5.39854585e-32 8.65926301e-01 7.18880078e-01] [3.65926301e-01 5.00000000e-01 2.18880078e-01] [6.34073699e-01 5.00000000e-01 2.18880078e-01] [5.00000000e-01 6.34073699e-01 7.81119922e-01] [5.00000000e-01 3.65926301e-01 7.81119922e-01] [1.34073699e-01 0.00000000e+00 2.81119922e-01] [8.65926301e-01 1.59679092e-31 2.81119922e-01] [1.31250653e-01 2.38615276e-01 3.37187726e-01] [8.68749347e-01 7.61384724e-01 3.37187726e-01] [2.61384724e-01 6.31250653e-01 8.37187726e-01] [7.38615276e-01 3.68749347e-01 8.37187726e-01] [3.68749347e-01 7.38615276e-01 1.62812274e-01] [6.31250653e-01 2.61384724e-01 1.62812274e-01] [2.38615276e-01 1.31250653e-01 6.62812274e-01] [7.61384724e-01 8.68749347e-01 6.62812274e-01] [3.68749347e-01 2.61384724e-01 1.62812274e-01] [6.31250653e-01 7.38615276e-01 1.62812274e-01] [2.38615276e-01 8.68749347e-01 6.62812274e-01] [7.61384724e-01 1.31250653e-01 6.62812274e-01] [1.31250653e-01 7.61384724e-01 3.37187726e-01] [8.68749347e-01 2.38615276e-01 3.37187726e-01] [2.61384724e-01 3.68749347e-01 8.37187726e-01] [7.38615276e-01 6.31250653e-01 8.37187726e-01] [1.78677170e-01 3.07081835e-01 5.54782906e-01] [8.21322830e-01 6.92918165e-01 5.54782906e-01] [1.92918165e-01 6.78677170e-01 5.47829064e-02] [8.07081835e-01 3.21322830e-01 5.47829064e-02] [3.21322830e-01 8.07081835e-01 9.45217094e-01] [6.78677170e-01 1.92918165e-01 9.45217094e-01] [3.07081835e-01 1.78677170e-01 4.45217094e-01] [6.92918165e-01 8.21322830e-01 4.45217094e-01] [3.21322830e-01 1.92918165e-01 9.45217094e-01] [6.78677170e-01 8.07081835e-01 9.45217094e-01] [3.07081835e-01 8.21322830e-01 4.45217094e-01] [6.92918165e-01 1.78677170e-01 4.45217094e-01] [1.78677170e-01 6.92918165e-01 5.54782906e-01] [8.21322830e-01 3.07081835e-01 5.54782906e-01] [1.92918165e-01 3.21322830e-01 5.47829064e-02] [8.07081835e-01 6.78677170e-01 5.47829064e-02] [3.71577001e-01 3.70009258e-01 6.47961767e-01] [6.28422999e-01 6.29990742e-01 6.47961767e-01] [1.29990742e-01 8.71577001e-01 1.47961767e-01] [8.70009258e-01 1.28422999e-01 1.47961767e-01] [1.28422999e-01 8.70009258e-01 8.52038233e-01] [8.71577001e-01 1.29990742e-01 8.52038233e-01] [3.70009258e-01 3.71577001e-01 3.52038233e-01] [6.29990742e-01 6.28422999e-01 3.52038233e-01] [1.28422999e-01 1.29990742e-01 8.52038233e-01] [8.71577001e-01 8.70009258e-01 8.52038233e-01] [3.70009258e-01 6.28422999e-01 3.52038233e-01] [6.29990742e-01 3.71577001e-01 3.52038233e-01] [3.71577001e-01 6.29990742e-01 6.47961767e-01] [6.28422999e-01 3.70009258e-01 6.47961767e-01] [1.29990742e-01 1.28422999e-01 1.47961767e-01] [8.70009258e-01 8.71577001e-01 1.47961767e-01] [1.30355439e-01 3.68286966e-01 7.01797034e-01] [8.69644561e-01 6.31713034e-01 7.01797034e-01] [1.31713034e-01 6.30355439e-01 2.01797034e-01] [8.68286966e-01 3.69644561e-01 2.01797034e-01] [3.69644561e-01 8.68286966e-01 7.98202966e-01] [6.30355439e-01 1.31713034e-01 7.98202966e-01] [3.68286966e-01 1.30355439e-01 2.98202966e-01] [6.31713034e-01 8.69644561e-01 2.98202966e-01] [3.69644561e-01 1.31713034e-01 7.98202966e-01] [6.30355439e-01 8.68286966e-01 7.98202966e-01] [3.68286966e-01 8.69644561e-01 2.98202966e-01] [6.31713034e-01 1.30355439e-01 2.98202966e-01] [1.30355439e-01 6.31713034e-01 7.01797034e-01] [8.69644561e-01 3.68286966e-01 7.01797034e-01] [1.31713034e-01 3.69644561e-01 2.01797034e-01] [8.68286966e-01 6.30355439e-01 2.01797034e-01]] cellpar = Cell([[8.143758115035132, -5.435805526344895e-36, 2.184973792008041e-37], [-6.25619621811759e-40, 8.143758115035139, 3.652231761011114e-17], [-2.0121031097850515e-37, 8.471549746961187e-17, 13.83668461684119]]) forces = [[ 3.96817370e-68 -1.67071860e-47 -2.72880489e-30] [-3.96817370e-68 1.67071860e-47 2.72880489e-30] [-5.13943392e-29 3.62628546e-10 1.11242654e-09] [-1.61488273e-47 -3.62628546e-10 1.11242654e-09] [-3.62628546e-10 6.81086333e-27 1.11242654e-09] [ 3.62628546e-10 6.83656050e-27 1.11242654e-09] [ 4.81821930e-29 3.62628546e-10 -1.11242654e-09] [-3.85457544e-29 -3.62628546e-10 -1.11242654e-09] [ 3.62628546e-10 -6.88795484e-27 -1.11242654e-09] [-3.62628546e-10 -6.81086333e-27 -1.11242654e-09] [ 6.42429240e-30 5.17793736e-09 -1.90825725e-09] [ 2.81472761e-47 -5.17793736e-09 -1.90825725e-09] [-5.17793736e-09 -1.17347540e-26 -1.90825725e-09] [ 5.17793736e-09 -1.16962082e-26 -1.90825725e-09] [-2.81472761e-47 5.17793736e-09 1.90825725e-09] [-2.73517173e-47 -5.17793736e-09 1.90825725e-09] [ 5.17793736e-09 1.16833596e-26 1.90825725e-09] [-5.17793736e-09 1.16833596e-26 1.90825725e-09] [-6.42429240e-30 -4.90149822e-10 -2.28806783e-09] [-3.21214620e-30 4.90149822e-10 -2.28806783e-09] [ 4.90149822e-10 -1.39959121e-26 -2.28806783e-09] [-4.90149822e-10 -1.40216093e-26 -2.28806783e-09] [-1.60607310e-29 -4.90149822e-10 2.28806783e-09] [-3.33102807e-47 4.90149822e-10 2.28806783e-09] [-4.90149822e-10 1.40087607e-26 2.28806783e-09] [ 4.90149822e-10 1.40087607e-26 2.28806783e-09] [ 5.03785005e-47 -4.91326824e-09 -3.43843615e-09] [ 4.96236065e-47 4.91326824e-09 -3.43843615e-09] [ 4.91326824e-09 -2.10519237e-26 -3.43843615e-09] [-4.91326824e-09 -2.10647723e-26 -3.43843615e-09] [-4.96236065e-47 -4.91326824e-09 3.43843615e-09] [ 3.21214620e-30 4.91326824e-09 3.43843615e-09] [-4.91326824e-09 2.10390751e-26 3.43843615e-09] [ 4.91326824e-09 2.10519237e-26 3.43843615e-09] [-2.56971696e-29 -5.94120353e-12 3.19178287e-09] [ 2.56971696e-29 5.94120353e-12 3.19178287e-09] [ 5.94120353e-12 1.95417820e-26 3.19178287e-09] [-5.94120353e-12 1.95417820e-26 3.19178287e-09] [ 2.56971696e-29 -5.94120353e-12 -3.19178287e-09] [-1.02788678e-28 5.94120353e-12 -3.19178287e-09] [-5.94120353e-12 -1.95160848e-26 -3.19178287e-09] [ 5.94120353e-12 -1.95417820e-26 -3.19178287e-09] [ 2.33155698e-09 9.35915416e-10 1.13337149e-09] [-2.33155698e-09 -9.35915416e-10 1.13337149e-09] [-9.35915416e-10 2.33155698e-09 1.13337149e-09] [ 9.35915416e-10 -2.33155698e-09 1.13337149e-09] [-2.33155698e-09 9.35915416e-10 -1.13337149e-09] [ 2.33155698e-09 -9.35915416e-10 -1.13337149e-09] [ 9.35915416e-10 2.33155698e-09 -1.13337149e-09] [-9.35915416e-10 -2.33155698e-09 -1.13337149e-09] [-2.33155698e-09 -9.35915416e-10 -1.13337149e-09] [ 2.33155698e-09 9.35915416e-10 -1.13337149e-09] [ 9.35915416e-10 -2.33155698e-09 -1.13337149e-09] [-9.35915416e-10 2.33155698e-09 -1.13337149e-09] [ 2.33155698e-09 -9.35915416e-10 1.13337149e-09] [-2.33155698e-09 9.35915416e-10 1.13337149e-09] [-9.35915416e-10 -2.33155698e-09 1.13337149e-09] [ 9.35915416e-10 2.33155698e-09 1.13337149e-09] [ 1.47773068e-09 -3.16102800e-10 7.62539517e-10] [-1.47773068e-09 3.16102800e-10 7.62539517e-10] [ 3.16102800e-10 1.47773068e-09 7.62539517e-10] [-3.16102800e-10 -1.47773068e-09 7.62539517e-10] [-1.47773068e-09 -3.16102800e-10 -7.62539517e-10] [ 1.47773068e-09 3.16102800e-10 -7.62539517e-10] [-3.16102800e-10 1.47773068e-09 -7.62539517e-10] [ 3.16102800e-10 -1.47773068e-09 -7.62539517e-10] [-1.47773068e-09 3.16102800e-10 -7.62539517e-10] [ 1.47773068e-09 -3.16102800e-10 -7.62539517e-10] [-3.16102800e-10 -1.47773068e-09 -7.62539517e-10] [ 3.16102800e-10 1.47773068e-09 -7.62539517e-10] [ 1.47773068e-09 3.16102800e-10 7.62539517e-10] [-1.47773068e-09 -3.16102800e-10 7.62539517e-10] [ 3.16102800e-10 -1.47773068e-09 7.62539517e-10] [-3.16102800e-10 1.47773068e-09 7.62539517e-10] [ 1.93636339e-09 -8.63345953e-10 1.56489540e-10] [-1.93636339e-09 8.63345953e-10 1.56489540e-10] [ 8.63345953e-10 1.93636339e-09 1.56489540e-10] [-8.63345953e-10 -1.93636339e-09 1.56489540e-10] [-1.93636339e-09 -8.63345953e-10 -1.56489540e-10] [ 1.93636339e-09 8.63345953e-10 -1.56489540e-10] [-8.63345953e-10 1.93636339e-09 -1.56489540e-10] [ 8.63345953e-10 -1.93636339e-09 -1.56489540e-10] [-1.93636339e-09 8.63345953e-10 -1.56489540e-10] [ 1.93636339e-09 -8.63345953e-10 -1.56489540e-10] [-8.63345953e-10 -1.93636339e-09 -1.56489540e-10] [ 8.63345953e-10 1.93636339e-09 -1.56489540e-10] [ 1.93636339e-09 8.63345953e-10 1.56489540e-10] [-1.93636339e-09 -8.63345953e-10 1.56489540e-10] [ 8.63345953e-10 -1.93636339e-09 1.56489540e-10] [-8.63345953e-10 1.93636339e-09 1.56489540e-10] [-1.07103218e-09 5.97119064e-10 6.67052988e-10] [ 1.07103218e-09 -5.97119064e-10 6.67052988e-10] [-5.97119064e-10 -1.07103218e-09 6.67052988e-10] [ 5.97119064e-10 1.07103218e-09 6.67052988e-10] [ 1.07103218e-09 5.97119064e-10 -6.67052988e-10] [-1.07103218e-09 -5.97119064e-10 -6.67052988e-10] [ 5.97119064e-10 -1.07103218e-09 -6.67052988e-10] [-5.97119064e-10 1.07103218e-09 -6.67052988e-10] [ 1.07103218e-09 -5.97119064e-10 -6.67052988e-10] [-1.07103218e-09 5.97119064e-10 -6.67052988e-10] [ 5.97119064e-10 1.07103218e-09 -6.67052988e-10] [-5.97119064e-10 -1.07103218e-09 -6.67052988e-10] [-1.07103218e-09 -5.97119064e-10 6.67052988e-10] [ 1.07103218e-09 5.97119064e-10 6.67052988e-10] [-5.97119064e-10 1.07103218e-09 6.67052988e-10] [ 5.97119064e-10 -1.07103218e-09 6.67052988e-10]] stress = [ 3.58739164e-11 3.58739164e-11 -1.55859169e-11 2.05852561e-28 7.00073318e-32 -8.25355309e-49] energy per atom = -20.250516563501343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0