element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:28:43 1606.518406 89.0630 BFGS: 1 17:28:44 1433.201177 79.4674 BFGS: 2 17:28:45 1052.518182 66.8708 BFGS: 3 17:28:46 765.764036 62.1726 BFGS: 4 17:28:48 593.804198 115.7185 BFGS: 5 17:28:49 372.095833 102.0805 BFGS: 6 17:28:50 156.943507 88.7281 BFGS: 7 17:28:52 -21.503662 78.1124 BFGS: 8 17:28:53 -177.924122 71.2701 BFGS: 9 17:28:54 -307.606222 64.6152 BFGS: 10 17:28:56 -435.021501 57.4900 BFGS: 11 17:28:57 -563.369896 50.2612 BFGS: 12 17:28:58 -692.547204 43.0450 BFGS: 13 17:28:59 -813.423324 36.2761 BFGS: 14 17:29:01 -917.639695 30.3052 BFGS: 15 17:29:02 -1005.880959 25.0113 BFGS: 16 17:29:05 -1078.874062 20.3078 BFGS: 17 17:29:07 -1137.428522 16.1264 BFGS: 18 17:29:09 -1182.429276 12.4098 BFGS: 19 17:29:10 -1214.738378 9.1153 BFGS: 20 17:29:11 -1234.815283 6.1984 BFGS: 21 17:29:13 -1241.885941 3.4989 BFGS: 22 17:29:14 -1244.109829 2.8338 BFGS: 23 17:29:15 -1247.777922 1.8343 BFGS: 24 17:29:17 -1249.396125 1.4702 BFGS: 25 17:29:18 -1250.069313 1.2468 BFGS: 26 17:29:20 -1250.888628 1.0801 BFGS: 27 17:29:21 -1251.391678 1.1314 BFGS: 28 17:29:23 -1251.736821 1.2480 BFGS: 29 17:29:25 -1252.024126 1.3569 BFGS: 30 17:29:26 -1252.292570 1.4439 BFGS: 31 17:29:28 -1252.555478 1.5129 BFGS: 32 17:29:29 -1252.817232 1.5689 BFGS: 33 17:29:31 -1253.079019 1.6154 BFGS: 34 17:29:32 -1253.340861 1.6548 BFGS: 35 17:29:34 -1253.602380 1.6887 BFGS: 36 17:29:35 -1253.863104 1.7183 BFGS: 37 17:29:35 -1254.122595 1.7444 BFGS: 38 17:29:36 -1254.380489 1.7677 BFGS: 39 17:29:37 -1254.636515 1.7886 BFGS: 40 17:29:37 -1254.890482 1.8075 BFGS: 41 17:29:38 -1255.142270 1.8247 BFGS: 42 17:29:39 -1255.391819 1.8405 BFGS: 43 17:29:39 -1255.639113 1.8549 BFGS: 44 17:29:40 -1255.884172 1.8683 BFGS: 45 17:29:40 -1256.127040 1.8806 BFGS: 46 17:29:41 -1256.367776 1.8921 BFGS: 47 17:29:42 -1256.606452 1.9027 BFGS: 48 17:29:44 -1256.843146 1.9125 BFGS: 49 17:29:47 -1257.077936 1.9216 BFGS: 50 17:29:49 -1257.310903 1.9426 BFGS: 51 17:29:50 -1257.542126 1.9731 BFGS: 52 17:29:52 -1257.771682 2.0020 BFGS: 53 17:29:53 -1257.999642 2.0295 BFGS: 54 17:29:54 -1258.226077 2.0556 BFGS: 55 17:29:55 -1258.451052 2.0803 BFGS: 56 17:29:56 -1258.674627 2.1038 BFGS: 57 17:29:57 -1258.896860 2.1262 BFGS: 58 17:29:58 -1259.117804 2.1473 BFGS: 59 17:29:59 -1259.337510 2.1674 BFGS: 60 17:30:00 -1259.556024 2.1864 BFGS: 61 17:30:01 -1259.773390 2.2043 BFGS: 62 17:30:02 -1259.989647 2.2213 BFGS: 63 17:30:03 -1260.204833 2.2374 BFGS: 64 17:30:04 -1260.418984 2.2525 BFGS: 65 17:30:05 -1260.632133 2.2668 BFGS: 66 17:30:06 -1260.844309 2.2802 BFGS: 67 17:30:07 -1261.055543 2.2928 BFGS: 68 17:30:08 -1261.265861 2.3046 BFGS: 69 17:30:09 -1261.475289 2.3156 BFGS: 70 17:30:10 -1261.683850 2.3259 BFGS: 71 17:30:11 -1261.891568 2.3355 BFGS: 72 17:30:12 -1262.098463 2.3444 BFGS: 73 17:30:13 -1262.304556 2.3525 BFGS: 74 17:30:14 -1262.509866 2.3601 BFGS: 75 17:30:15 -1262.714411 2.3670 BFGS: 76 17:30:17 -1262.918209 2.3732 BFGS: 77 17:30:18 -1263.121275 2.3789 BFGS: 78 17:30:20 -1263.323625 2.3840 BFGS: 79 17:30:20 -1263.525274 2.3886 BFGS: 80 17:30:21 -1263.726235 2.3926 BFGS: 81 17:30:22 -1263.926521 2.3961 BFGS: 82 17:30:22 -1264.126145 2.3991 BFGS: 83 17:30:22 -1264.325118 2.4016 BFGS: 84 17:30:23 -1264.523450 2.4037 BFGS: 85 17:30:24 -1264.721150 2.4053 BFGS: 86 17:30:25 -1264.918228 2.4065 BFGS: 87 17:30:26 -1265.114690 2.4074 BFGS: 88 17:30:27 -1265.310545 2.4079 BFGS: 89 17:30:28 -1265.505795 2.4080 BFGS: 90 17:30:29 -1265.700442 2.4078 BFGS: 91 17:30:30 -1265.894487 2.4073 BFGS: 92 17:30:30 -1266.087930 2.4066 BFGS: 93 17:30:31 -1266.280770 2.4055 BFGS: 94 17:30:32 -1266.473009 2.4041 BFGS: 95 17:30:33 -1266.664645 2.4025 BFGS: 96 17:30:34 -1266.855679 2.4006 BFGS: 97 17:30:35 -1267.046110 2.3984 BFGS: 98 17:30:36 -1267.235938 2.3960 BFGS: 99 17:30:37 -1267.425162 2.3934 BFGS: 100 17:30:39 -1267.613783 2.3905 BFGS: 101 17:30:39 -1267.801800 2.3874 BFGS: 102 17:30:40 -1267.989213 2.3841 BFGS: 103 17:30:42 -1268.176022 2.3806 BFGS: 104 17:30:43 -1268.362226 2.3769 BFGS: 105 17:30:44 -1268.547827 2.3730 BFGS: 106 17:30:45 -1268.732823 2.3689 BFGS: 107 17:30:46 -1268.917216 2.3646 BFGS: 108 17:30:47 -1269.101005 2.3601 BFGS: 109 17:30:48 -1269.284190 2.3555 BFGS: 110 17:30:49 -1269.466772 2.3507 BFGS: 111 17:30:50 -1269.648751 2.3458 BFGS: 112 17:30:51 -1269.830127 2.3407 BFGS: 113 17:30:52 -1270.010901 2.3354 BFGS: 114 17:30:53 -1270.191074 2.3300 BFGS: 115 17:30:54 -1270.370646 2.3245 BFGS: 116 17:30:55 -1270.549617 2.3188 BFGS: 117 17:30:56 -1270.727989 2.3130 BFGS: 118 17:30:57 -1270.905761 2.3071 BFGS: 119 17:30:58 -1271.082935 2.3010 BFGS: 120 17:30:59 -1271.259511 2.2948 BFGS: 121 17:31:00 -1271.435490 2.2885 BFGS: 122 17:31:01 -1271.610874 2.2821 BFGS: 123 17:31:02 -1271.785663 2.2755 BFGS: 124 17:31:03 -1271.959858 2.2688 BFGS: 125 17:31:04 -1272.133461 2.2621 BFGS: 126 17:31:05 -1272.306473 2.2552 BFGS: 127 17:31:06 -1272.478896 2.2482 BFGS: 128 17:31:07 -1272.650730 2.2411 BFGS: 129 17:31:08 -1272.821976 2.2339 BFGS: 130 17:31:09 -1272.992637 2.2266 BFGS: 131 17:31:10 -1273.162715 2.2192 BFGS: 132 17:31:11 -1273.332209 2.2117 BFGS: 133 17:31:12 -1273.501122 2.2041 BFGS: 134 17:31:14 -1273.669456 2.1965 BFGS: 135 17:31:16 -1273.837213 2.1887 BFGS: 136 17:31:17 -1274.004393 2.1808 BFGS: 137 17:31:18 -1274.170999 2.1729 BFGS: 138 17:31:20 -1274.337031 2.1649 BFGS: 139 17:31:21 -1274.502493 2.1568 BFGS: 140 17:31:22 -1274.667386 2.1486 BFGS: 141 17:31:24 -1274.831712 2.1403 BFGS: 142 17:31:24 -1274.995472 2.1320 BFGS: 143 17:31:25 -1275.158668 2.1235 BFGS: 144 17:31:27 -1275.321302 2.1151 BFGS: 145 17:31:28 -1275.483377 2.1065 BFGS: 146 17:31:28 -1275.644893 2.0979 BFGS: 147 17:31:29 -1275.805854 2.0892 BFGS: 148 17:31:30 -1275.966260 2.0804 BFGS: 149 17:31:31 -1276.126115 2.0716 BFGS: 150 17:31:32 -1276.285419 2.0627 BFGS: 151 17:31:33 -1276.444175 2.0537 BFGS: 152 17:31:34 -1276.602385 2.0447 BFGS: 153 17:31:35 -1276.760051 2.0357 BFGS: 154 17:31:35 -1276.917175 2.0265 BFGS: 155 17:31:36 -1277.073760 2.0174 BFGS: 156 17:31:37 -1277.229807 2.0081 BFGS: 157 17:31:37 -1277.385318 1.9989 BFGS: 158 17:31:38 -1277.540296 1.9895 BFGS: 159 17:31:39 -1277.694743 1.9801 BFGS: 160 17:31:40 -1277.848661 1.9707 BFGS: 161 17:31:41 -1278.002052 1.9612 BFGS: 162 17:31:42 -1278.154919 1.9517 BFGS: 163 17:31:42 -1278.307263 1.9422 BFGS: 164 17:31:43 -1278.459088 1.9326 BFGS: 165 17:31:44 -1278.610395 1.9229 BFGS: 166 17:31:45 -1278.761187 1.9132 BFGS: 167 17:31:46 -1278.911466 1.9035 BFGS: 168 17:31:47 -1279.061234 1.8938 BFGS: 169 17:31:48 -1279.210494 1.8840 BFGS: 170 17:31:50 -1279.359249 1.8741 BFGS: 171 17:31:50 -1279.507500 1.8643 BFGS: 172 17:31:51 -1279.655250 1.8544 BFGS: 173 17:31:52 -1279.802503 1.8445 BFGS: 174 17:31:53 -1279.949259 1.8346 BFGS: 175 17:31:54 -1280.095522 1.8246 BFGS: 176 17:31:55 -1280.241295 1.8146 BFGS: 177 17:31:57 -1280.386580 1.8046 BFGS: 178 17:31:57 -1280.531379 1.7945 BFGS: 179 17:31:58 -1280.675696 1.7845 BFGS: 180 17:31:59 -1280.819532 1.7744 BFGS: 181 17:32:01 -1280.962891 1.7643 BFGS: 182 17:32:03 -1281.105776 1.7542 BFGS: 183 17:32:05 -1281.248188 1.7441 BFGS: 184 17:32:06 -1281.390132 1.7339 BFGS: 185 17:32:08 -1281.531609 1.7238 BFGS: 186 17:32:09 -1281.672623 1.7136 BFGS: 187 17:32:10 -1281.813176 1.7034 BFGS: 188 17:32:11 -1281.953272 1.6933 BFGS: 189 17:32:12 -1282.092913 1.6831 BFGS: 190 17:32:12 -1282.232102 1.6729 BFGS: 191 17:32:13 -1282.370842 1.6627 BFGS: 192 17:32:14 -1282.509136 1.6525 BFGS: 193 17:32:15 -1282.646987 1.6423 BFGS: 194 17:32:16 -1282.784398 1.6321 BFGS: 195 17:32:17 -1282.921373 1.6219 BFGS: 196 17:32:18 -1283.057913 1.6116 BFGS: 197 17:32:19 -1283.194023 1.6014 BFGS: 198 17:32:20 -1283.329706 1.5912 BFGS: 199 17:32:21 -1283.464964 1.5811 BFGS: 200 17:32:22 -1283.599801 1.5709 BFGS: 201 17:32:23 -1283.734219 1.5607 BFGS: 202 17:32:24 -1283.868223 1.5505 BFGS: 203 17:32:25 -1284.001815 1.5404 BFGS: 204 17:32:27 -1284.134999 1.5302 BFGS: 205 17:32:27 -1284.267777 1.5201 BFGS: 206 17:32:28 -1284.400153 1.5100 BFGS: 207 17:32:29 -1284.532131 1.4999 BFGS: 208 17:32:30 -1284.663713 1.4898 BFGS: 209 17:32:31 -1284.794903 1.4798 BFGS: 210 17:32:32 -1284.925704 1.4697 BFGS: 211 17:32:33 -1285.056119 1.4597 BFGS: 212 17:32:35 -1285.186152 1.4497 BFGS: 213 17:32:35 -1285.315805 1.4398 BFGS: 214 17:32:36 -1285.445084 1.4298 BFGS: 215 17:32:37 -1285.573989 1.4199 BFGS: 216 17:32:38 -1285.702526 1.4100 BFGS: 217 17:32:39 -1285.830696 1.4002 BFGS: 218 17:32:40 -1285.958504 1.3904 BFGS: 219 17:32:41 -1286.085953 1.3806 BFGS: 220 17:32:42 -1286.213045 1.3708 BFGS: 221 17:32:43 -1286.339785 1.3611 BFGS: 222 17:32:44 -1286.466176 1.3514 BFGS: 223 17:32:45 -1286.592220 1.3418 BFGS: 224 17:32:46 -1286.717921 1.3321 BFGS: 225 17:32:46 -1286.843282 1.3226 BFGS: 226 17:32:47 -1286.968307 1.3131 BFGS: 227 17:32:47 -1287.092998 1.3036 BFGS: 228 17:32:48 -1287.217360 1.2941 BFGS: 229 17:32:49 -1287.341393 1.2847 BFGS: 230 17:32:50 -1287.465103 1.2754 BFGS: 231 17:32:51 -1287.588493 1.2661 BFGS: 232 17:32:52 -1287.711564 1.2568 BFGS: 233 17:32:53 -1287.834320 1.2476 BFGS: 234 17:32:54 -1287.956765 1.2385 BFGS: 235 17:32:55 -1288.078901 1.2294 BFGS: 236 17:32:56 -1288.200731 1.2204 BFGS: 237 17:32:57 -1288.322259 1.2114 BFGS: 238 17:32:58 -1288.443486 1.2024 BFGS: 239 17:32:59 -1288.564416 1.1936 BFGS: 240 17:33:00 -1288.685052 1.1848 BFGS: 241 17:33:01 -1288.805397 1.1760 BFGS: 242 17:33:02 -1288.925452 1.1673 BFGS: 243 17:33:03 -1289.045222 1.1587 BFGS: 244 17:33:04 -1289.164708 1.1501 BFGS: 245 17:33:05 -1289.283914 1.1416 BFGS: 246 17:33:06 -1289.402842 1.1331 BFGS: 247 17:33:07 -1289.521494 1.1247 BFGS: 248 17:33:08 -1289.639874 1.1164 BFGS: 249 17:33:10 -1289.757983 1.1082 BFGS: 250 17:33:11 -1289.875824 1.1000 BFGS: 251 17:33:12 -1289.993399 1.0919 BFGS: 252 17:33:13 -1290.110712 1.0838 BFGS: 253 17:33:14 -1290.227763 1.0759 BFGS: 254 17:33:15 -1290.344557 1.0680 BFGS: 255 17:33:16 -1290.461094 1.0601 BFGS: 256 17:33:17 -1290.577377 1.0524 BFGS: 257 17:33:18 -1290.693409 1.0447 BFGS: 258 17:33:19 -1290.809192 1.0371 BFGS: 259 17:33:20 -1290.924727 1.0295 BFGS: 260 17:33:21 -1291.040017 1.0221 BFGS: 261 17:33:22 -1291.155064 1.0147 BFGS: 262 17:33:22 -1291.269871 1.0073 BFGS: 263 17:33:23 -1291.384439 1.0001 BFGS: 264 17:33:24 -1291.498769 0.9929 BFGS: 265 17:33:25 -1291.612866 0.9859 BFGS: 266 17:33:25 -1291.726729 0.9788 BFGS: 267 17:33:26 -1291.840362 0.9719 BFGS: 268 17:33:27 -1291.953765 0.9650 BFGS: 269 17:33:29 -1292.066943 0.9583 BFGS: 270 17:33:30 -1292.179895 0.9516 BFGS: 271 17:33:31 -1292.292624 0.9449 BFGS: 272 17:33:32 -1292.405132 0.9384 BFGS: 273 17:33:33 -1292.517421 0.9319 BFGS: 274 17:33:34 -1292.629493 0.9255 BFGS: 275 17:33:35 -1292.741349 0.9192 BFGS: 276 17:33:36 -1292.852992 0.9130 BFGS: 277 17:33:37 -1292.964424 0.9068 BFGS: 278 17:33:38 -1293.075646 0.9007 BFGS: 279 17:33:38 -1293.186660 0.8947 BFGS: 280 17:33:39 -1293.297468 0.8888 BFGS: 281 17:33:40 -1293.408073 0.8830 BFGS: 282 17:33:41 -1293.518476 0.8772 BFGS: 283 17:33:43 -1293.628678 0.8715 BFGS: 284 17:33:44 -1293.738683 0.8659 BFGS: 285 17:33:45 -1293.848492 0.8604 BFGS: 286 17:33:46 -1293.958106 0.8549 BFGS: 287 17:33:47 -1294.067529 0.8495 BFGS: 288 17:33:48 -1294.176762 0.8442 BFGS: 289 17:33:49 -1294.285806 0.8430 BFGS: 290 17:33:50 -1294.394666 0.8438 BFGS: 291 17:33:52 -1294.503341 0.8445 BFGS: 292 17:33:52 -1294.611835 0.8453 BFGS: 293 17:33:53 -1294.720150 0.8461 BFGS: 294 17:33:54 -1294.828287 0.8468 BFGS: 295 17:33:55 -1294.936250 0.8476 BFGS: 296 17:33:56 -1295.044040 0.8484 BFGS: 297 17:33:57 -1295.151660 0.8491 BFGS: 298 17:33:58 -1295.259112 0.8499 BFGS: 299 17:33:58 -1295.366399 0.8506 BFGS: 300 17:34:00 -1295.473523 0.8514 BFGS: 301 17:34:01 -1295.580486 0.8521 BFGS: 302 17:34:01 -1295.687292 0.8529 BFGS: 303 17:34:03 -1295.793942 0.8536 BFGS: 304 17:34:04 -1295.900440 0.8543 BFGS: 305 17:34:05 -1296.006787 0.8551 BFGS: 306 17:34:06 -1296.112987 0.8558 BFGS: 307 17:34:06 -1296.219043 0.8565 BFGS: 308 17:34:07 -1296.324957 0.8572 BFGS: 309 17:34:08 -1296.430732 0.8579 BFGS: 310 17:34:09 -1296.536372 0.8587 BFGS: 311 17:34:10 -1296.641878 0.8594 BFGS: 312 17:34:11 -1296.747255 0.8601 BFGS: 313 17:34:11 -1296.852505 0.8608 BFGS: 314 17:34:12 -1296.957631 0.8615 BFGS: 315 17:34:13 -1297.062637 0.8622 BFGS: 316 17:34:13 -1297.167526 0.8628 BFGS: 317 17:34:14 -1297.272302 0.8635 BFGS: 318 17:34:15 -1297.376967 0.8642 BFGS: 319 17:34:17 -1297.481525 0.8649 BFGS: 320 17:34:17 -1297.585979 0.8656 BFGS: 321 17:34:18 -1297.690334 0.8663 BFGS: 322 17:34:19 -1297.794593 0.8669 BFGS: 323 17:34:20 -1297.898759 0.8676 BFGS: 324 17:34:21 -1298.002837 0.8683 BFGS: 325 17:34:22 -1298.106829 0.8689 BFGS: 326 17:34:23 -1298.210741 0.8696 BFGS: 327 17:34:25 -1298.314576 0.8703 BFGS: 328 17:34:26 -1298.418338 0.8710 BFGS: 329 17:34:27 -1298.522030 0.8716 BFGS: 330 17:34:28 -1298.625659 0.8723 BFGS: 331 17:34:29 -1298.729226 0.8730 BFGS: 332 17:34:30 -1298.832738 0.8737 BFGS: 333 17:34:31 -1298.936198 0.8743 BFGS: 334 17:34:32 -1299.039610 0.8750 BFGS: 335 17:34:33 -1299.142980 0.8757 BFGS: 336 17:34:35 -1299.246311 0.8764 BFGS: 337 17:34:35 -1299.349609 0.8771 BFGS: 338 17:34:36 -1299.452878 0.8777 BFGS: 339 17:34:38 -1299.556123 0.8784 BFGS: 340 17:34:39 -1299.659349 0.8791 BFGS: 341 17:34:40 -1299.762560 0.8798 BFGS: 342 17:34:42 -1299.865763 0.8806 BFGS: 343 17:34:43 -1299.968961 0.8813 BFGS: 344 17:34:44 -1300.072160 0.8820 BFGS: 345 17:34:46 -1300.175365 0.8827 BFGS: 346 17:34:47 -1300.278582 0.8835 BFGS: 347 17:34:48 -1300.381816 0.8842 BFGS: 348 17:34:49 -1300.485071 0.8849 BFGS: 349 17:34:51 -1300.588353 0.8857 BFGS: 350 17:34:52 -1300.691668 0.8865 BFGS: 351 17:34:53 -1300.795021 0.8872 BFGS: 352 17:34:54 -1300.898416 0.8880 BFGS: 353 17:34:55 -1301.001857 0.8888 BFGS: 354 17:34:56 -1301.105349 0.8896 BFGS: 355 17:34:57 -1301.208830 0.8903 BFGS: 356 17:34:58 -1301.312301 0.8910 BFGS: 357 17:34:58 -1301.415770 0.8917 BFGS: 358 17:34:59 -1301.519248 0.8923 BFGS: 359 17:35:00 -1301.622744 0.8929 BFGS: 360 17:35:01 -1301.726267 0.8935 BFGS: 361 17:35:02 -1301.829824 0.8941 BFGS: 362 17:35:03 -1301.933423 0.8946 BFGS: 363 17:35:04 -1302.037069 0.8950 BFGS: 364 17:35:05 -1302.140766 0.8955 BFGS: 365 17:35:05 -1302.244519 0.8959 BFGS: 366 17:35:05 -1302.348331 0.8963 BFGS: 367 17:35:06 -1302.452206 0.8966 BFGS: 368 17:35:06 -1302.556145 0.8969 BFGS: 369 17:35:07 -1302.660150 0.8972 BFGS: 370 17:35:08 -1302.764222 0.8975 BFGS: 371 17:35:08 -1302.868361 0.8977 BFGS: 372 17:35:10 -1302.972567 0.8978 BFGS: 373 17:35:11 -1303.076840 0.8979 BFGS: 374 17:35:12 -1303.181176 0.8980 BFGS: 375 17:35:13 -1303.285575 0.8981 BFGS: 376 17:35:13 -1303.390033 0.8981 BFGS: 377 17:35:14 -1303.494547 0.8980 BFGS: 378 17:35:15 -1303.599110 0.8979 BFGS: 379 17:35:16 -1303.703719 0.8978 BFGS: 380 17:35:16 -1303.808366 0.8976 BFGS: 381 17:35:17 -1303.913044 0.8974 BFGS: 382 17:35:18 -1304.017745 0.8971 BFGS: 383 17:35:19 -1304.122459 0.8967 BFGS: 384 17:35:19 -1304.227176 0.8964 BFGS: 385 17:35:20 -1304.331885 0.8959 BFGS: 386 17:35:21 -1304.436574 0.8954 BFGS: 387 17:35:21 -1304.541228 0.8949 BFGS: 388 17:35:22 -1304.645843 0.8943 BFGS: 389 17:35:23 -1304.750416 0.8936 BFGS: 390 17:35:24 -1304.854947 0.8928 BFGS: 391 17:35:24 -1304.959433 0.8920 BFGS: 392 17:35:25 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418 17:35:46 -1307.727748 0.8325 BFGS: 419 17:35:46 -1307.826527 0.8285 BFGS: 420 17:35:47 -1307.924900 0.8243 BFGS: 421 17:35:47 -1308.022852 0.8199 BFGS: 422 17:35:48 -1308.120373 0.8153 BFGS: 423 17:35:49 -1308.217449 0.8106 BFGS: 424 17:35:49 -1308.314068 0.8057 BFGS: 425 17:35:50 -1308.410221 0.8006 BFGS: 426 17:35:51 -1308.505895 0.7954 BFGS: 427 17:35:52 -1308.601080 0.7899 BFGS: 428 17:35:52 -1308.695768 0.7844 BFGS: 429 17:35:53 -1308.789947 0.7786 BFGS: 430 17:35:54 -1308.883611 0.7727 BFGS: 431 17:35:54 -1308.976750 0.7665 BFGS: 432 17:35:55 -1309.069355 0.7603 BFGS: 433 17:35:56 -1309.161420 0.7538 BFGS: 434 17:35:57 -1309.252936 0.7472 BFGS: 435 17:35:57 -1309.343896 0.7403 BFGS: 436 17:35:58 -1309.434293 0.7334 BFGS: 437 17:35:58 -1309.524119 0.7262 BFGS: 438 17:35:59 -1309.613368 0.7189 BFGS: 439 17:36:00 -1309.702031 0.7114 BFGS: 440 17:36:01 -1309.790100 0.7037 BFGS: 441 17:36:01 -1309.877568 0.6959 BFGS: 442 17:36:02 -1309.964426 0.6879 BFGS: 443 17:36:03 -1310.050664 0.6797 BFGS: 444 17:36:03 -1310.136274 0.6713 BFGS: 445 17:36:04 -1310.221243 0.6628 BFGS: 446 17:36:05 -1310.305560 0.6542 BFGS: 447 17:36:06 -1310.389212 0.6453 BFGS: 448 17:36:06 -1310.472185 0.6363 BFGS: 449 17:36:07 -1310.554464 0.6272 BFGS: 450 17:36:08 -1310.636030 0.6179 BFGS: 451 17:36:09 -1310.716867 0.6084 BFGS: 452 17:36:10 -1310.796951 0.5988 BFGS: 453 17:36:10 -1310.876261 0.5890 BFGS: 454 17:36:11 -1310.954772 0.5790 BFGS: 455 17:36:12 -1311.032456 0.5690 BFGS: 456 17:36:12 -1311.109282 0.5587 BFGS: 457 17:36:13 -1311.185218 0.5483 BFGS: 458 17:36:14 -1311.260227 0.5377 BFGS: 459 17:36:15 -1311.334627 0.5270 BFGS: 460 17:36:16 -1311.410972 0.5169 BFGS: 461 17:36:16 -1311.491616 0.5027 BFGS: 462 17:36:17 -1311.571743 0.4890 BFGS: 463 17:36:17 -1311.648498 0.4752 BFGS: 464 17:36:18 -1311.723406 0.4612 BFGS: 465 17:36:18 -1311.796522 0.4469 BFGS: 466 17:36:19 -1311.867625 0.4334 BFGS: 467 17:36:19 -1311.936542 0.4338 BFGS: 468 17:36:19 -1312.003091 0.4368 BFGS: 469 17:36:20 -1312.067086 0.4424 BFGS: 470 17:36:20 -1312.128339 0.4509 BFGS: 471 17:36:20 -1312.186654 0.4624 BFGS: 472 17:36:21 -1312.241834 0.4768 BFGS: 473 17:36:21 -1312.293677 0.4942 BFGS: 474 17:36:21 -1312.341980 0.5145 BFGS: 475 17:36:22 -1312.386542 0.5378 BFGS: 476 17:36:22 -1312.427185 0.5641 BFGS: 477 17:36:22 -1312.463782 0.5935 BFGS: 478 17:36:22 -1312.496379 0.6313 BFGS: 479 17:36:23 -1312.525662 0.7688 BFGS: 480 17:36:23 -1312.546198 0.8647 BFGS: 481 17:36:23 -1312.573260 0.9415 BFGS: 482 17:36:23 -1312.596493 0.9514 BFGS: 483 17:36:24 -1312.611980 0.9229 BFGS: 484 17:36:24 -1312.624131 0.8771 BFGS: 485 17:36:24 -1312.635743 0.8195 BFGS: 486 17:36:25 -1312.650332 0.7682 BFGS: 487 17:36:25 -1312.689693 0.6798 BFGS: 488 17:36:25 -1312.765659 0.5845 BFGS: 489 17:36:26 -1312.903579 0.6156 BFGS: 490 17:36:26 -1312.972792 0.7149 BFGS: 491 17:36:27 -1313.037444 0.7763 BFGS: 492 17:36:27 -1313.102669 0.8212 BFGS: 493 17:36:28 -1313.169583 0.8567 BFGS: 494 17:36:29 -1313.238344 0.8857 BFGS: 495 17:36:29 -1313.308787 0.9097 BFGS: 496 17:36:30 -1313.380653 0.9294 BFGS: 497 17:36:30 -1313.453684 0.9451 BFGS: 498 17:36:31 -1313.527658 0.9573 BFGS: 499 17:36:31 -1313.602396 0.9662 BFGS: 500 17:36:32 -1313.677761 0.9719 BFGS: 501 17:36:33 -1313.753643 0.9748 BFGS: 502 17:36:33 -1313.829954 0.9749 BFGS: 503 17:36:34 -1313.906617 0.9726 BFGS: 504 17:36:35 -1313.983558 0.9679 BFGS: 505 17:36:35 -1314.060707 0.9611 BFGS: 506 17:36:36 -1314.137987 0.9522 BFGS: 507 17:36:37 -1314.215320 0.9415 BFGS: 508 17:36:38 -1314.292620 0.9291 BFGS: 509 17:36:38 -1314.369800 0.9322 BFGS: 510 17:36:38 -1314.446763 0.9402 BFGS: 511 17:36:39 -1314.523411 0.9464 BFGS: 512 17:36:40 -1314.599639 0.9509 BFGS: 513 17:36:40 -1314.675343 0.9538 BFGS: 514 17:36:41 -1314.750413 0.9551 BFGS: 515 17:36:41 -1314.824740 0.9549 BFGS: 516 17:36:42 -1314.898213 0.9532 BFGS: 517 17:36:42 -1314.970725 0.9502 BFGS: 518 17:36:43 -1315.042168 0.9459 BFGS: 519 17:36:43 -1315.112437 0.9405 BFGS: 520 17:36:44 -1315.181434 0.9339 BFGS: 521 17:36:44 -1315.249062 0.9263 BFGS: 522 17:36:44 -1315.315235 0.9178 BFGS: 523 17:36:45 -1315.379871 0.9085 BFGS: 524 17:36:45 -1315.442898 0.8986 BFGS: 525 17:36:46 -1315.504256 0.8880 BFGS: 526 17:36:47 -1315.563893 0.8771 BFGS: 527 17:36:47 -1315.621772 0.8658 BFGS: 528 17:36:48 -1315.677870 0.8870 BFGS: 529 17:36:49 -1315.732177 0.9220 BFGS: 530 17:36:49 -1315.784701 0.9570 BFGS: 531 17:36:50 -1315.835466 0.9918 BFGS: 532 17:36:50 -1315.884517 1.0264 BFGS: 533 17:36:50 -1315.931912 1.0608 BFGS: 534 17:36:51 -1315.977731 1.0948 BFGS: 535 17:36:51 -1316.022070 1.1284 BFGS: 536 17:36:51 -1316.065043 1.1614 BFGS: 537 17:36:52 -1316.106778 1.1940 BFGS: 538 17:36:52 -1316.147417 1.2258 BFGS: 539 17:36:52 -1316.187115 1.2569 BFGS: 540 17:36:52 -1316.226040 1.2871 BFGS: 541 17:36:53 -1316.264368 1.3164 BFGS: 542 17:36:53 -1316.302290 1.3446 BFGS: 543 17:36:53 -1316.340008 1.3715 BFGS: 544 17:36:54 -1316.377741 1.3970 BFGS: 545 17:36:54 -1316.415729 1.4210 BFGS: 546 17:36:55 -1316.454236 1.4431 BFGS: 547 17:36:56 -1316.493561 1.4632 BFGS: 548 17:36:57 -1316.534046 1.4809 BFGS: 549 17:36:57 -1316.576092 1.4957 BFGS: 550 17:36:59 -1316.620177 1.5072 BFGS: 551 17:36:59 -1316.666895 1.5147 BFGS: 552 17:37:00 -1316.717002 1.5171 BFGS: 553 17:37:00 -1316.771521 1.5131 BFGS: 554 17:37:01 -1316.831931 1.5002 BFGS: 555 17:37:01 -1316.900606 1.4742 BFGS: 556 17:37:02 -1316.982046 1.4399 BFGS: 557 17:37:02 -1317.087557 1.6210 BFGS: 558 17:37:02 -1317.183568 1.8005 BFGS: 559 17:37:03 -1317.246168 1.8553 BFGS: 560 17:37:03 -1317.285458 1.8534 BFGS: 561 17:37:03 -1317.318624 1.8318 BFGS: 562 17:37:03 -1317.348136 1.8005 BFGS: 563 17:37:04 -1317.374326 1.7638 BFGS: 564 17:37:04 -1317.397000 1.7241 BFGS: 565 17:37:04 -1317.415756 1.6829 BFGS: 566 17:37:05 -1317.430183 1.6412 BFGS: 567 17:37:05 -1317.437145 1.6273 BFGS: 568 17:37:05 -1317.443649 1.6326 BFGS: 569 17:37:06 -1317.448205 1.6500 BFGS: 570 17:37:06 -1317.454505 1.6843 BFGS: 571 17:37:06 -1317.458910 1.7128 BFGS: 572 17:37:07 -1317.461725 1.7385 BFGS: 573 17:37:07 -1317.462876 1.7492 BFGS: 574 17:37:07 -1317.463379 1.7600 BFGS: 575 17:37:08 -1317.463564 1.7627 BFGS: 576 17:37:08 -1317.463839 1.7681 BFGS: 577 17:37:09 -1317.463889 1.7672 BFGS: 578 17:37:09 -1317.463905 1.7658 BFGS: 579 17:37:10 -1317.463909 1.7649 BFGS: 580 17:37:10 -1317.463915 1.7634 BFGS: 581 17:37:11 -1317.463919 1.7626 BFGS: 582 17:37:12 -1317.463939 1.7600 BFGS: 583 17:37:12 -1317.463983 1.7565 BFGS: 584 17:37:13 -1317.464108 1.7503 BFGS: 585 17:37:14 -1317.464425 1.7404 BFGS: 586 17:37:14 -1317.465266 1.7241 BFGS: 587 17:37:15 -1317.467455 1.6980 BFGS: 588 17:37:16 -1317.473200 1.6556 BFGS: 589 17:37:17 -1317.485102 1.6046 BFGS: 590 17:37:18 -1317.506440 1.5498 BFGS: 591 17:37:18 -1317.542505 1.4895 BFGS: 592 17:37:19 -1317.600640 1.4211 BFGS: 593 17:37:20 -1317.692595 1.3407 BFGS: 594 17:37:20 -1317.840397 1.2404 BFGS: 595 17:37:21 -1318.096059 1.1017 BFGS: 596 17:37:22 -1318.654962 0.8538 BFGS: 597 17:37:22 -1320.633747 1.0871 BFGS: 598 17:37:23 -1320.946536 1.1306 BFGS: 599 17:37:24 -1321.186816 1.1530 BFGS: 600 17:37:24 -1321.405003 1.1693 BFGS: 601 17:37:25 -1321.613808 1.1828 BFGS: 602 17:37:25 -1321.817667 1.1946 BFGS: 603 17:37:25 -1322.018596 1.2053 BFGS: 604 17:37:26 -1322.217625 1.2152 BFGS: 605 17:37:26 -1322.415280 1.2245 BFGS: 606 17:37:26 -1322.611820 1.2333 BFGS: 607 17:37:27 -1322.807381 1.2417 BFGS: 608 17:37:27 -1323.002047 1.2495 BFGS: 609 17:37:27 -1323.195878 1.2569 BFGS: 610 17:37:27 -1323.388922 1.2639 BFGS: 611 17:37:28 -1323.581221 1.2705 BFGS: 612 17:37:28 -1323.772810 1.2766 BFGS: 613 17:37:28 -1323.963716 1.2823 BFGS: 614 17:37:28 -1324.153962 1.2876 BFGS: 615 17:37:29 -1324.343564 1.2925 BFGS: 616 17:37:29 -1324.532533 1.2969 BFGS: 617 17:37:29 -1324.720873 1.3009 BFGS: 618 17:37:30 -1324.908586 1.3045 BFGS: 619 17:37:30 -1325.095667 1.3077 BFGS: 620 17:37:30 -1325.282107 1.3105 BFGS: 621 17:37:31 -1325.467891 1.3128 BFGS: 622 17:37:31 -1325.653003 1.3148 BFGS: 623 17:37:32 -1325.840031 1.4054 BFGS: 624 17:37:32 -1326.379126 2.0073 BFGS: 625 17:37:33 -1326.851801 2.3240 BFGS: 626 17:37:34 -1327.671123 2.8696 BFGS: 627 17:37:34 -1331.592147 3.8770 BFGS: 628 17:37:35 -1334.705942 3.7332 BFGS: 629 17:37:36 -1342.328035 1.5947 BFGS: 630 17:37:36 -1344.182446 1.1351 BFGS: 631 17:37:37 -1344.765152 0.9421 BFGS: 632 17:37:38 -1345.138074 0.8018 BFGS: 633 17:37:39 -1345.431845 0.6938 BFGS: 634 17:37:39 -1345.685468 0.6213 BFGS: 635 17:37:41 -1345.915349 0.6156 BFGS: 636 17:37:42 -1346.129682 0.6097 BFGS: 637 17:37:43 -1346.332984 0.6035 BFGS: 638 17:37:44 -1346.527916 0.5972 BFGS: 639 17:37:45 -1346.716128 0.5908 BFGS: 640 17:37:46 -1346.898682 0.5842 BFGS: 641 17:37:46 -1347.076282 0.5776 BFGS: 642 17:37:48 -1347.249405 0.5709 BFGS: 643 17:37:49 -1347.418382 0.5641 BFGS: 644 17:37:55 -1347.583442 0.5572 BFGS: 645 17:37:56 -1347.744750 0.5503 BFGS: 646 17:37:58 -1347.902419 0.5433 BFGS: 647 17:38:00 -1348.056532 0.5362 BFGS: 648 17:38:01 -1348.207146 0.5290 BFGS: 649 17:38:02 -1348.354300 0.5218 BFGS: 650 17:38:03 -1348.498020 0.5146 BFGS: 651 17:38:04 -1348.638323 0.5072 BFGS: 652 17:38:05 -1348.775218 0.4998 BFGS: 653 17:38:07 -1348.908708 0.4924 BFGS: 654 17:38:08 -1349.038791 0.4848 BFGS: 655 17:38:08 -1349.165460 0.4772 BFGS: 656 17:38:09 -1349.288705 0.4696 BFGS: 657 17:38:09 -1349.408512 0.4618 BFGS: 658 17:38:10 -1349.524864 0.4540 BFGS: 659 17:38:10 -1349.637740 0.4461 BFGS: 660 17:38:11 -1349.747115 0.4382 BFGS: 661 17:38:11 -1349.852962 0.4301 BFGS: 662 17:38:12 -1349.955249 0.4219 BFGS: 663 17:38:12 -1350.053944 0.4137 BFGS: 664 17:38:13 -1350.149009 0.4053 BFGS: 665 17:38:13 -1350.240405 0.3969 BFGS: 666 17:38:13 -1350.328090 0.3883 BFGS: 667 17:38:13 -1350.412022 0.3796 BFGS: 668 17:38:14 -1350.492154 0.3708 BFGS: 669 17:38:14 -1350.568443 0.3618 BFGS: 670 17:38:14 -1350.640842 0.3527 BFGS: 671 17:38:14 -1350.709307 0.3435 BFGS: 672 17:38:15 -1350.773796 0.3341 BFGS: 673 17:38:15 -1350.834266 0.3246 BFGS: 674 17:38:15 -1350.890679 0.3149 BFGS: 675 17:38:15 -1350.943002 0.3051 BFGS: 676 17:38:16 -1350.991206 0.2951 BFGS: 677 17:38:16 -1351.035270 0.2849 BFGS: 678 17:38:16 -1351.075178 0.2746 BFGS: 679 17:38:16 -1351.110930 0.2641 BFGS: 680 17:38:17 -1351.142537 0.2534 BFGS: 681 17:38:17 -1351.170029 0.2426 BFGS: 682 17:38:17 -1351.193464 0.2315 BFGS: 683 17:38:18 -1351.212934 0.2203 BFGS: 684 17:38:18 -1351.228589 0.2089 BFGS: 685 17:38:18 -1351.240672 0.1972 BFGS: 686 17:38:19 -1351.249583 0.1991 BFGS: 687 17:38:19 -1351.256045 0.1994 BFGS: 688 17:38:19 -1351.261465 0.1958 BFGS: 689 17:38:20 -1351.267146 0.1869 BFGS: 690 17:38:20 -1351.279375 0.1938 BFGS: 691 17:38:20 -1351.293813 0.2051 BFGS: 692 17:38:21 -1351.306924 0.2048 BFGS: 693 17:38:22 -1351.315069 0.1926 BFGS: 694 17:38:22 -1351.321710 0.1772 BFGS: 695 17:38:23 -1351.329829 0.1619 BFGS: 696 17:38:23 -1351.337594 0.1569 BFGS: 697 17:38:24 -1351.341646 0.1643 BFGS: 698 17:38:24 -1351.343241 0.1716 BFGS: 699 17:38:24 -1351.344076 0.1769 BFGS: 700 17:38:25 -1351.344474 0.1790 BFGS: 701 17:38:25 -1351.344715 0.1791 BFGS: 702 17:38:25 -1351.344849 0.1825 BFGS: 703 17:38:26 -1351.344953 0.1904 BFGS: 704 17:38:26 -1351.344995 0.1938 BFGS: 705 17:38:27 -1351.345018 0.1965 BFGS: 706 17:38:27 -1351.345024 0.1968 BFGS: 707 17:38:27 -1351.345038 0.1974 BFGS: 708 17:38:27 -1351.345052 0.1976 BFGS: 709 17:38:28 -1351.345109 0.1982 BFGS: 710 17:38:28 -1351.345234 0.1989 BFGS: 711 17:38:28 -1351.345583 0.2002 BFGS: 712 17:38:29 -1351.346466 0.2020 BFGS: 713 17:38:29 -1351.348780 0.2048 BFGS: 714 17:38:29 -1351.354700 0.2087 BFGS: 715 17:38:30 -1351.369537 0.2129 BFGS: 716 17:38:30 -1351.404246 0.2135 BFGS: 717 17:38:30 -1351.448243 0.2038 BFGS: 718 17:38:31 -1351.478821 0.1923 BFGS: 719 17:38:31 -1351.505539 0.1795 BFGS: 720 17:38:32 -1351.529843 0.1660 BFGS: 721 17:38:33 -1351.552062 0.1518 BFGS: 722 17:38:33 -1351.572251 0.1372 BFGS: 723 17:38:34 -1351.590391 0.1224 BFGS: 724 17:38:34 -1351.606446 0.1073 BFGS: 725 17:38:34 -1351.620385 0.0920 BFGS: 726 17:38:34 -1351.632177 0.0765 BFGS: 727 17:38:35 -1351.641800 0.0609 BFGS: 728 17:38:35 -1351.649235 0.0453 BFGS: 729 17:38:35 -1351.654462 0.0294 BFGS: 730 17:38:35 -1351.657467 0.0135 BFGS: 731 17:38:35 -1351.658260 0.0002 BFGS: 732 17:38:36 -1351.658260 0.0001 BFGS: 733 17:38:36 -1351.658260 0.0000 BFGS: 734 17:38:36 -1351.658260 0.0000 BFGS: 735 17:38:37 -1351.658260 0.0000 BFGS: 736 17:38:37 -1351.658260 0.0000 BFGS: 737 17:38:37 -1351.658260 0.0000 BFGS: 738 17:38:37 -1351.658260 0.0000 BFGS: 739 17:38:37 -1351.658260 0.0000 BFGS: 740 17:38:38 -1351.658260 0.0000 Minimization converged after 740 steps. Maximum force component: 5.1546724298452955e-09 eV/Angstrom Maximum stress component: 1.3754315999377646e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.59932578e-34 6.89770257e-02 6.24672488e-01] [0.00000000e+00 9.31022974e-01 6.24672488e-01] [1.02769799e-33 6.89770257e-02 3.75327512e-01] [1.63695590e-34 9.31022974e-01 3.75327512e-01] [6.24672488e-01 1.00000000e+00 6.89770257e-02] [6.24672488e-01 1.00000000e+00 9.31022974e-01] [3.75327512e-01 1.00000000e+00 6.89770257e-02] [3.75327512e-01 1.00000000e+00 9.31022974e-01] [6.89770257e-02 6.24672488e-01 1.42863731e-33] [9.31022974e-01 6.24672488e-01 0.00000000e+00] [6.89770257e-02 3.75327512e-01 1.11857008e-33] [9.31022974e-01 3.75327512e-01 1.30562277e-34] [7.35598065e-34 5.68977026e-01 1.24672488e-01] [0.00000000e+00 4.31022974e-01 1.24672488e-01] [1.10585982e-33 5.68977026e-01 8.75327512e-01] [2.61852375e-34 4.31022974e-01 8.75327512e-01] [6.24672488e-01 5.00000000e-01 5.68977026e-01] [6.24672488e-01 5.00000000e-01 4.31022974e-01] [3.75327512e-01 5.00000000e-01 5.68977026e-01] [3.75327512e-01 5.00000000e-01 4.31022974e-01] [6.89770257e-02 1.24672488e-01 5.00000000e-01] [9.31022974e-01 1.24672488e-01 5.00000000e-01] [6.89770257e-02 8.75327512e-01 5.00000000e-01] [9.31022974e-01 8.75327512e-01 5.00000000e-01] [5.00000000e-01 6.89770257e-02 1.24672488e-01] [5.00000000e-01 9.31022974e-01 1.24672488e-01] [5.00000000e-01 6.89770257e-02 8.75327512e-01] [5.00000000e-01 9.31022974e-01 8.75327512e-01] [1.24672488e-01 1.00000000e+00 5.68977026e-01] [1.24672488e-01 1.00000000e+00 4.31022974e-01] [8.75327512e-01 1.00000000e+00 5.68977026e-01] [8.75327512e-01 1.00000000e+00 4.31022974e-01] [5.68977026e-01 6.24672488e-01 5.00000000e-01] [4.31022974e-01 6.24672488e-01 5.00000000e-01] [5.68977026e-01 3.75327512e-01 5.00000000e-01] [4.31022974e-01 3.75327512e-01 5.00000000e-01] [5.00000000e-01 5.68977026e-01 6.24672488e-01] [5.00000000e-01 4.31022974e-01 6.24672488e-01] [5.00000000e-01 5.68977026e-01 3.75327512e-01] [5.00000000e-01 4.31022974e-01 3.75327512e-01] [1.24672488e-01 5.00000000e-01 6.89770257e-02] [1.24672488e-01 5.00000000e-01 9.31022974e-01] [8.75327512e-01 5.00000000e-01 6.89770257e-02] [8.75327512e-01 5.00000000e-01 9.31022974e-01] [5.68977026e-01 1.24672488e-01 5.29505349e-34] [4.31022974e-01 1.24672488e-01 0.00000000e+00] [5.68977026e-01 8.75327512e-01 1.11159986e-33] [4.31022974e-01 8.75327512e-01 1.39742768e-34] [5.77107501e-01 7.51282702e-01 5.76504796e-01] [4.22892499e-01 2.48717298e-01 5.76504796e-01] [4.22892499e-01 7.51282702e-01 4.23495204e-01] [5.77107501e-01 2.48717298e-01 4.23495204e-01] [5.76504796e-01 5.77107501e-01 7.51282702e-01] [5.76504796e-01 4.22892499e-01 2.48717298e-01] [4.23495204e-01 4.22892499e-01 7.51282702e-01] [4.23495204e-01 5.77107501e-01 2.48717298e-01] [7.51282702e-01 5.76504796e-01 5.77107501e-01] [2.48717298e-01 5.76504796e-01 4.22892499e-01] [7.51282702e-01 4.23495204e-01 4.22892499e-01] [2.48717298e-01 4.23495204e-01 5.77107501e-01] [5.77107501e-01 2.51282702e-01 7.65047965e-02] [4.22892499e-01 7.48717298e-01 7.65047965e-02] [4.22892499e-01 2.51282702e-01 9.23495204e-01] [5.77107501e-01 7.48717298e-01 9.23495204e-01] [5.76504796e-01 7.71075008e-02 2.51282702e-01] [5.76504796e-01 9.22892499e-01 7.48717298e-01] [4.23495204e-01 9.22892499e-01 2.51282702e-01] [4.23495204e-01 7.71075008e-02 7.48717298e-01] [7.51282702e-01 7.65047965e-02 7.71075008e-02] [2.48717298e-01 7.65047965e-02 9.22892499e-01] [7.51282702e-01 9.23495204e-01 9.22892499e-01] [2.48717298e-01 9.23495204e-01 7.71075008e-02] [7.71075008e-02 7.51282702e-01 7.65047965e-02] [9.22892499e-01 2.48717298e-01 7.65047965e-02] [9.22892499e-01 7.51282702e-01 9.23495204e-01] [7.71075008e-02 2.48717298e-01 9.23495204e-01] [7.65047965e-02 5.77107501e-01 2.51282702e-01] [7.65047965e-02 4.22892499e-01 7.48717298e-01] [9.23495204e-01 4.22892499e-01 2.51282702e-01] [9.23495204e-01 5.77107501e-01 7.48717298e-01] [2.51282702e-01 5.76504796e-01 7.71075008e-02] [7.48717298e-01 5.76504796e-01 9.22892499e-01] [2.51282702e-01 4.23495204e-01 9.22892499e-01] [7.48717298e-01 4.23495204e-01 7.71075008e-02] [7.71075008e-02 2.51282702e-01 5.76504796e-01] [9.22892499e-01 7.48717298e-01 5.76504796e-01] [9.22892499e-01 2.51282702e-01 4.23495204e-01] [7.71075008e-02 7.48717298e-01 4.23495204e-01] [7.65047965e-02 7.71075008e-02 7.51282702e-01] [7.65047965e-02 9.22892499e-01 2.48717298e-01] [9.23495204e-01 9.22892499e-01 7.51282702e-01] [9.23495204e-01 7.71075008e-02 2.48717298e-01] [2.51282702e-01 7.65047965e-02 5.77107501e-01] [7.48717298e-01 7.65047965e-02 4.22892499e-01] [2.51282702e-01 9.23495204e-01 4.22892499e-01] [7.48717298e-01 9.23495204e-01 5.77107501e-01] [4.22892499e-01 2.48717298e-01 4.23495204e-01] [5.77107501e-01 7.51282702e-01 4.23495204e-01] [5.77107501e-01 2.48717298e-01 5.76504796e-01] [4.22892499e-01 7.51282702e-01 5.76504796e-01] [4.23495204e-01 4.22892499e-01 2.48717298e-01] [4.23495204e-01 5.77107501e-01 7.51282702e-01] [5.76504796e-01 5.77107501e-01 2.48717298e-01] [5.76504796e-01 4.22892499e-01 7.51282702e-01] [2.48717298e-01 4.23495204e-01 4.22892499e-01] [7.51282702e-01 4.23495204e-01 5.77107501e-01] [2.48717298e-01 5.76504796e-01 5.77107501e-01] [7.51282702e-01 5.76504796e-01 4.22892499e-01] [4.22892499e-01 7.48717298e-01 9.23495204e-01] [5.77107501e-01 2.51282702e-01 9.23495204e-01] [5.77107501e-01 7.48717298e-01 7.65047965e-02] [4.22892499e-01 2.51282702e-01 7.65047965e-02] [4.23495204e-01 9.22892499e-01 7.48717298e-01] [4.23495204e-01 7.71075008e-02 2.51282702e-01] [5.76504796e-01 7.71075008e-02 7.48717298e-01] [5.76504796e-01 9.22892499e-01 2.51282702e-01] [2.48717298e-01 9.23495204e-01 9.22892499e-01] [7.51282702e-01 9.23495204e-01 7.71075008e-02] [2.48717298e-01 7.65047965e-02 7.71075008e-02] [7.51282702e-01 7.65047965e-02 9.22892499e-01] [9.22892499e-01 2.48717298e-01 9.23495204e-01] [7.71075008e-02 7.51282702e-01 9.23495204e-01] [7.71075008e-02 2.48717298e-01 7.65047965e-02] [9.22892499e-01 7.51282702e-01 7.65047965e-02] [9.23495204e-01 4.22892499e-01 7.48717298e-01] [9.23495204e-01 5.77107501e-01 2.51282702e-01] [7.65047965e-02 5.77107501e-01 7.48717298e-01] [7.65047965e-02 4.22892499e-01 2.51282702e-01] [7.48717298e-01 4.23495204e-01 9.22892499e-01] [2.51282702e-01 4.23495204e-01 7.71075008e-02] [7.48717298e-01 5.76504796e-01 7.71075008e-02] [2.51282702e-01 5.76504796e-01 9.22892499e-01] [9.22892499e-01 7.48717298e-01 4.23495204e-01] [7.71075008e-02 2.51282702e-01 4.23495204e-01] [7.71075008e-02 7.48717298e-01 5.76504796e-01] [9.22892499e-01 2.51282702e-01 5.76504796e-01] [9.23495204e-01 9.22892499e-01 2.48717298e-01] [9.23495204e-01 7.71075008e-02 7.51282702e-01] [7.65047965e-02 7.71075008e-02 2.48717298e-01] [7.65047965e-02 9.22892499e-01 7.51282702e-01] [7.48717298e-01 9.23495204e-01 4.22892499e-01] [2.51282702e-01 9.23495204e-01 5.77107501e-01] [7.48717298e-01 7.65047965e-02 5.77107501e-01] [2.51282702e-01 7.65047965e-02 4.22892499e-01] [7.04284591e-01 2.95367206e-01 6.38287866e-02] [2.95715409e-01 7.04632794e-01 6.38287866e-02] [2.95715409e-01 2.95367206e-01 9.36171213e-01] [7.04284591e-01 7.04632794e-01 9.36171213e-01] [6.38287866e-02 7.04284591e-01 2.95367206e-01] [6.38287866e-02 2.95715409e-01 7.04632794e-01] [9.36171213e-01 2.95715409e-01 2.95367206e-01] [9.36171213e-01 7.04284591e-01 7.04632794e-01] [2.95367206e-01 6.38287866e-02 7.04284591e-01] [7.04632794e-01 6.38287866e-02 2.95715409e-01] [2.95367206e-01 9.36171213e-01 2.95715409e-01] [7.04632794e-01 9.36171213e-01 7.04284591e-01] [7.04284591e-01 7.95367206e-01 5.63828787e-01] [2.95715409e-01 2.04632794e-01 5.63828787e-01] [2.95715409e-01 7.95367206e-01 4.36171213e-01] [7.04284591e-01 2.04632794e-01 4.36171213e-01] [6.38287866e-02 2.04284591e-01 7.95367206e-01] [6.38287866e-02 7.95715409e-01 2.04632794e-01] [9.36171213e-01 7.95715409e-01 7.95367206e-01] [9.36171213e-01 2.04284591e-01 2.04632794e-01] [2.95367206e-01 5.63828787e-01 2.04284591e-01] [7.04632794e-01 5.63828787e-01 7.95715409e-01] [2.95367206e-01 4.36171213e-01 7.95715409e-01] [7.04632794e-01 4.36171213e-01 2.04284591e-01] [2.04284591e-01 2.95367206e-01 5.63828787e-01] [7.95715409e-01 7.04632794e-01 5.63828787e-01] [7.95715409e-01 2.95367206e-01 4.36171213e-01] [2.04284591e-01 7.04632794e-01 4.36171213e-01] [5.63828787e-01 7.04284591e-01 7.95367206e-01] [5.63828787e-01 2.95715409e-01 2.04632794e-01] [4.36171213e-01 2.95715409e-01 7.95367206e-01] [4.36171213e-01 7.04284591e-01 2.04632794e-01] [7.95367206e-01 6.38287866e-02 2.04284591e-01] [2.04632794e-01 6.38287866e-02 7.95715409e-01] [7.95367206e-01 9.36171213e-01 7.95715409e-01] [2.04632794e-01 9.36171213e-01 2.04284591e-01] [2.04284591e-01 7.95367206e-01 6.38287866e-02] [7.95715409e-01 2.04632794e-01 6.38287866e-02] [7.95715409e-01 7.95367206e-01 9.36171213e-01] [2.04284591e-01 2.04632794e-01 9.36171213e-01] [5.63828787e-01 2.04284591e-01 2.95367206e-01] [5.63828787e-01 7.95715409e-01 7.04632794e-01] [4.36171213e-01 7.95715409e-01 2.95367206e-01] [4.36171213e-01 2.04284591e-01 7.04632794e-01] [7.95367206e-01 5.63828787e-01 7.04284591e-01] [2.04632794e-01 5.63828787e-01 2.95715409e-01] [7.95367206e-01 4.36171213e-01 2.95715409e-01] [2.04632794e-01 4.36171213e-01 7.04284591e-01] [2.95715409e-01 7.04632794e-01 9.36171213e-01] [7.04284591e-01 2.95367206e-01 9.36171213e-01] [7.04284591e-01 7.04632794e-01 6.38287866e-02] [2.95715409e-01 2.95367206e-01 6.38287866e-02] [9.36171213e-01 2.95715409e-01 7.04632794e-01] [9.36171213e-01 7.04284591e-01 2.95367206e-01] [6.38287866e-02 7.04284591e-01 7.04632794e-01] [6.38287866e-02 2.95715409e-01 2.95367206e-01] [7.04632794e-01 9.36171213e-01 2.95715409e-01] [2.95367206e-01 9.36171213e-01 7.04284591e-01] [7.04632794e-01 6.38287866e-02 7.04284591e-01] [2.95367206e-01 6.38287866e-02 2.95715409e-01] [2.95715409e-01 2.04632794e-01 4.36171213e-01] [7.04284591e-01 7.95367206e-01 4.36171213e-01] [7.04284591e-01 2.04632794e-01 5.63828787e-01] [2.95715409e-01 7.95367206e-01 5.63828787e-01] [9.36171213e-01 7.95715409e-01 2.04632794e-01] [9.36171213e-01 2.04284591e-01 7.95367206e-01] [6.38287866e-02 2.04284591e-01 2.04632794e-01] [6.38287866e-02 7.95715409e-01 7.95367206e-01] [7.04632794e-01 4.36171213e-01 7.95715409e-01] [2.95367206e-01 4.36171213e-01 2.04284591e-01] [7.04632794e-01 5.63828787e-01 2.04284591e-01] [2.95367206e-01 5.63828787e-01 7.95715409e-01] [7.95715409e-01 7.04632794e-01 4.36171213e-01] [2.04284591e-01 2.95367206e-01 4.36171213e-01] [2.04284591e-01 7.04632794e-01 5.63828787e-01] [7.95715409e-01 2.95367206e-01 5.63828787e-01] [4.36171213e-01 2.95715409e-01 2.04632794e-01] [4.36171213e-01 7.04284591e-01 7.95367206e-01] [5.63828787e-01 7.04284591e-01 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5.15467243e-09 -1.07587301e-09] [ 1.07587301e-09 3.07879596e-09 -5.15467243e-09] [ 1.07587301e-09 -3.07879596e-09 5.15467243e-09] [-1.07587301e-09 -3.07879596e-09 -5.15467243e-09] [-1.07587301e-09 3.07879596e-09 5.15467243e-09] [-5.15467243e-09 1.07587301e-09 3.07879596e-09] [ 5.15467243e-09 1.07587301e-09 -3.07879596e-09] [-5.15467243e-09 -1.07587301e-09 -3.07879596e-09] [ 5.15467243e-09 -1.07587301e-09 3.07879596e-09] [-3.07879596e-09 5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 -5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 5.15467243e-09 1.07587301e-09] [-3.07879596e-09 -5.15467243e-09 1.07587301e-09] [-1.07587301e-09 -3.07879596e-09 5.15467243e-09] [-1.07587301e-09 3.07879596e-09 -5.15467243e-09] [ 1.07587301e-09 3.07879596e-09 5.15467243e-09] [ 1.07587301e-09 -3.07879596e-09 -5.15467243e-09] [ 5.15467243e-09 -1.07587301e-09 -3.07879596e-09] [-5.15467243e-09 -1.07587301e-09 3.07879596e-09] [ 5.15467243e-09 1.07587301e-09 3.07879596e-09] [-5.15467243e-09 1.07587301e-09 -3.07879596e-09] [-3.07879596e-09 5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 -5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 5.15467243e-09 1.07587301e-09] [-3.07879596e-09 -5.15467243e-09 1.07587301e-09] [-1.07587301e-09 -3.07879596e-09 5.15467243e-09] [-1.07587301e-09 3.07879596e-09 -5.15467243e-09] [ 1.07587301e-09 3.07879596e-09 5.15467243e-09] [ 1.07587301e-09 -3.07879596e-09 -5.15467243e-09] [ 5.15467243e-09 -1.07587301e-09 -3.07879596e-09] [-5.15467243e-09 -1.07587301e-09 3.07879596e-09] [ 5.15467243e-09 1.07587301e-09 3.07879596e-09] [-5.15467243e-09 1.07587301e-09 -3.07879596e-09] [-3.07879596e-09 5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 -5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 5.15467243e-09 1.07587301e-09] [-3.07879596e-09 -5.15467243e-09 1.07587301e-09] [-1.07587301e-09 -3.07879596e-09 5.15467243e-09] [-1.07587301e-09 3.07879596e-09 -5.15467243e-09] [ 1.07587301e-09 3.07879596e-09 5.15467243e-09] [ 1.07587301e-09 -3.07879596e-09 -5.15467243e-09] [ 5.15467243e-09 -1.07587301e-09 -3.07879596e-09] [-5.15467243e-09 -1.07587301e-09 3.07879596e-09] [ 5.15467243e-09 1.07587301e-09 3.07879596e-09] [-5.15467243e-09 1.07587301e-09 -3.07879596e-09] [-3.07879596e-09 5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 -5.15467243e-09 -1.07587301e-09] [ 3.07879596e-09 5.15467243e-09 1.07587301e-09] [-3.07879596e-09 -5.15467243e-09 1.07587301e-09] [-1.07587301e-09 -3.07879596e-09 5.15467243e-09] [-1.07587301e-09 3.07879596e-09 -5.15467243e-09] [ 1.07587301e-09 3.07879596e-09 5.15467243e-09] [ 1.07587301e-09 -3.07879596e-09 -5.15467243e-09] [ 5.15467243e-09 -1.07587301e-09 -3.07879596e-09] [-5.15467243e-09 -1.07587301e-09 3.07879596e-09] [ 5.15467243e-09 1.07587301e-09 3.07879596e-09] [-5.15467243e-09 1.07587301e-09 -3.07879596e-09]] stress = [1.37543160e-11 1.37543160e-11 1.37543160e-11 0.00000000e+00 0.00000000e+00 1.92580021e-34] energy per atom = -5.631909416250132 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0