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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 17:40:54 1606.518406 89.0630 BFGS: 1 17:40:54 1433.201176 79.4674 BFGS: 2 17:40:55 1052.518209 66.8708 BFGS: 3 17:40:56 765.764080 62.1726 BFGS: 4 17:40:58 593.804245 115.7185 BFGS: 5 17:40:59 372.095892 102.0805 BFGS: 6 17:41:00 156.943577 88.7281 BFGS: 7 17:41:01 -21.503585 78.1124 BFGS: 8 17:41:02 -177.924053 71.2701 BFGS: 9 17:41:02 -307.606157 64.6152 BFGS: 10 17:41:03 -435.021443 57.4900 BFGS: 11 17:41:04 -563.369846 50.2612 BFGS: 12 17:41:05 -692.547162 43.0450 BFGS: 13 17:41:06 -813.423287 36.2762 BFGS: 14 17:41:07 -917.639662 30.3052 BFGS: 15 17:41:08 -1005.880930 25.0113 BFGS: 16 17:41:09 -1078.874038 20.3078 BFGS: 17 17:41:10 -1137.428502 16.1264 BFGS: 18 17:41:11 -1182.429261 12.4098 BFGS: 19 17:41:12 -1214.738368 9.1153 BFGS: 20 17:41:13 -1234.815278 6.1984 BFGS: 21 17:41:14 -1241.885940 3.4989 BFGS: 22 17:41:15 -1244.109828 2.8338 BFGS: 23 17:41:16 -1247.777921 1.8343 BFGS: 24 17:41:16 -1249.396125 1.4702 BFGS: 25 17:41:18 -1250.069313 1.2468 BFGS: 26 17:41:19 -1250.888628 1.0801 BFGS: 27 17:41:19 -1251.391679 1.1314 BFGS: 28 17:41:20 -1251.736821 1.2480 BFGS: 29 17:41:21 -1252.024127 1.3569 BFGS: 30 17:41:22 -1252.292570 1.4439 BFGS: 31 17:41:23 -1252.555479 1.5129 BFGS: 32 17:41:25 -1252.817232 1.5689 BFGS: 33 17:41:26 -1253.079019 1.6154 BFGS: 34 17:41:27 -1253.340861 1.6548 BFGS: 35 17:41:28 -1253.602380 1.6887 BFGS: 36 17:41:29 -1253.863105 1.7183 BFGS: 37 17:41:30 -1254.122595 1.7444 BFGS: 38 17:41:31 -1254.380490 1.7677 BFGS: 39 17:41:32 -1254.636516 1.7886 BFGS: 40 17:41:33 -1254.890482 1.8075 BFGS: 41 17:41:34 -1255.142270 1.8247 BFGS: 42 17:41:35 -1255.391819 1.8405 BFGS: 43 17:41:35 -1255.639113 1.8549 BFGS: 44 17:41:36 -1255.884172 1.8683 BFGS: 45 17:41:37 -1256.127040 1.8806 BFGS: 46 17:41:38 -1256.367776 1.8921 BFGS: 47 17:41:40 -1256.606453 1.9027 BFGS: 48 17:41:41 -1256.843146 1.9125 BFGS: 49 17:41:41 -1257.077936 1.9216 BFGS: 50 17:41:42 -1257.310903 1.9426 BFGS: 51 17:41:43 -1257.542127 1.9731 BFGS: 52 17:41:44 -1257.771682 2.0020 BFGS: 53 17:41:45 -1257.999643 2.0295 BFGS: 54 17:41:46 -1258.226077 2.0556 BFGS: 55 17:41:46 -1258.451052 2.0803 BFGS: 56 17:41:47 -1258.674627 2.1038 BFGS: 57 17:41:48 -1258.896860 2.1262 BFGS: 58 17:41:49 -1259.117804 2.1473 BFGS: 59 17:41:49 -1259.337510 2.1674 BFGS: 60 17:41:50 -1259.556024 2.1864 BFGS: 61 17:41:51 -1259.773389 2.2043 BFGS: 62 17:41:52 -1259.989646 2.2213 BFGS: 63 17:41:53 -1260.204833 2.2374 BFGS: 64 17:41:53 -1260.418984 2.2525 BFGS: 65 17:41:54 -1260.632132 2.2668 BFGS: 66 17:41:55 -1260.844309 2.2802 BFGS: 67 17:41:56 -1261.055543 2.2928 BFGS: 68 17:41:57 -1261.265861 2.3046 BFGS: 69 17:41:57 -1261.475288 2.3156 BFGS: 70 17:41:58 -1261.683850 2.3259 BFGS: 71 17:41:59 -1261.891567 2.3355 BFGS: 72 17:41:59 -1262.098462 2.3444 BFGS: 73 17:42:00 -1262.304555 2.3525 BFGS: 74 17:42:00 -1262.509865 2.3601 BFGS: 75 17:42:00 -1262.714411 2.3670 BFGS: 76 17:42:00 -1262.918208 2.3732 BFGS: 77 17:42:01 -1263.121274 2.3789 BFGS: 78 17:42:02 -1263.323624 2.3840 BFGS: 79 17:42:02 -1263.525273 2.3886 BFGS: 80 17:42:03 -1263.726234 2.3926 BFGS: 81 17:42:04 -1263.926521 2.3961 BFGS: 82 17:42:05 -1264.126144 2.3991 BFGS: 83 17:42:06 -1264.325117 2.4016 BFGS: 84 17:42:07 -1264.523449 2.4037 BFGS: 85 17:42:08 -1264.721149 2.4053 BFGS: 86 17:42:09 -1264.918227 2.4065 BFGS: 87 17:42:09 -1265.114689 2.4074 BFGS: 88 17:42:10 -1265.310544 2.4079 BFGS: 89 17:42:11 -1265.505794 2.4080 BFGS: 90 17:42:11 -1265.700441 2.4078 BFGS: 91 17:42:12 -1265.894486 2.4073 BFGS: 92 17:42:13 -1266.087929 2.4066 BFGS: 93 17:42:14 -1266.280769 2.4055 BFGS: 94 17:42:15 -1266.473008 2.4041 BFGS: 95 17:42:15 -1266.664644 2.4025 BFGS: 96 17:42:16 -1266.855678 2.4006 BFGS: 97 17:42:17 -1267.046109 2.3984 BFGS: 98 17:42:17 -1267.235936 2.3960 BFGS: 99 17:42:18 -1267.425161 2.3934 BFGS: 100 17:42:19 -1267.613782 2.3905 BFGS: 101 17:42:20 -1267.801798 2.3874 BFGS: 102 17:42:21 -1267.989211 2.3841 BFGS: 103 17:42:22 -1268.176020 2.3806 BFGS: 104 17:42:22 -1268.362225 2.3769 BFGS: 105 17:42:23 -1268.547825 2.3730 BFGS: 106 17:42:24 -1268.732822 2.3689 BFGS: 107 17:42:25 -1268.917214 2.3646 BFGS: 108 17:42:26 -1269.101003 2.3601 BFGS: 109 17:42:27 -1269.284188 2.3555 BFGS: 110 17:42:28 -1269.466770 2.3507 BFGS: 111 17:42:29 -1269.648749 2.3458 BFGS: 112 17:42:30 -1269.830126 2.3407 BFGS: 113 17:42:31 -1270.010900 2.3354 BFGS: 114 17:42:32 -1270.191073 2.3300 BFGS: 115 17:42:32 -1270.370644 2.3245 BFGS: 116 17:42:33 -1270.549616 2.3188 BFGS: 117 17:42:34 -1270.727987 2.3130 BFGS: 118 17:42:35 -1270.905759 2.3071 BFGS: 119 17:42:35 -1271.082933 2.3010 BFGS: 120 17:42:36 -1271.259509 2.2948 BFGS: 121 17:42:37 -1271.435489 2.2885 BFGS: 122 17:42:38 -1271.610872 2.2821 BFGS: 123 17:42:39 -1271.785661 2.2755 BFGS: 124 17:42:40 -1271.959857 2.2688 BFGS: 125 17:42:41 -1272.133460 2.2621 BFGS: 126 17:42:41 -1272.306472 2.2552 BFGS: 127 17:42:42 -1272.478894 2.2482 BFGS: 128 17:42:43 -1272.650728 2.2411 BFGS: 129 17:42:44 -1272.821975 2.2339 BFGS: 130 17:42:45 -1272.992636 2.2266 BFGS: 131 17:42:46 -1273.162713 2.2192 BFGS: 132 17:42:47 -1273.332207 2.2117 BFGS: 133 17:42:48 -1273.501121 2.2041 BFGS: 134 17:42:48 -1273.669455 2.1965 BFGS: 135 17:42:49 -1273.837211 2.1887 BFGS: 136 17:42:50 -1274.004391 2.1808 BFGS: 137 17:42:51 -1274.170997 2.1729 BFGS: 138 17:42:52 -1274.337030 2.1649 BFGS: 139 17:42:53 -1274.502492 2.1568 BFGS: 140 17:42:54 -1274.667384 2.1486 BFGS: 141 17:42:54 -1274.831710 2.1403 BFGS: 142 17:42:55 -1274.995470 2.1320 BFGS: 143 17:42:56 -1275.158666 2.1235 BFGS: 144 17:42:57 -1275.321300 2.1151 BFGS: 145 17:42:58 -1275.483375 2.1065 BFGS: 146 17:42:58 -1275.644892 2.0979 BFGS: 147 17:42:59 -1275.805852 2.0892 BFGS: 148 17:43:00 -1275.966258 2.0804 BFGS: 149 17:43:00 -1276.126113 2.0716 BFGS: 150 17:43:01 -1276.285417 2.0627 BFGS: 151 17:43:02 -1276.444173 2.0537 BFGS: 152 17:43:03 -1276.602383 2.0447 BFGS: 153 17:43:04 -1276.760049 2.0357 BFGS: 154 17:43:05 -1276.917173 2.0265 BFGS: 155 17:43:05 -1277.073758 2.0174 BFGS: 156 17:43:06 -1277.229805 2.0081 BFGS: 157 17:43:07 -1277.385316 1.9989 BFGS: 158 17:43:08 -1277.540294 1.9895 BFGS: 159 17:43:09 -1277.694741 1.9801 BFGS: 160 17:43:10 -1277.848659 1.9707 BFGS: 161 17:43:10 -1278.002050 1.9612 BFGS: 162 17:43:12 -1278.154917 1.9517 BFGS: 163 17:43:13 -1278.307261 1.9422 BFGS: 164 17:43:14 -1278.459086 1.9326 BFGS: 165 17:43:15 -1278.610393 1.9229 BFGS: 166 17:43:15 -1278.761185 1.9132 BFGS: 167 17:43:16 -1278.911464 1.9035 BFGS: 168 17:43:17 -1279.061232 1.8938 BFGS: 169 17:43:18 -1279.210492 1.8840 BFGS: 170 17:43:19 -1279.359247 1.8741 BFGS: 171 17:43:20 -1279.507498 1.8643 BFGS: 172 17:43:21 -1279.655248 1.8544 BFGS: 173 17:43:22 -1279.802501 1.8445 BFGS: 174 17:43:23 -1279.949257 1.8346 BFGS: 175 17:43:24 -1280.095520 1.8246 BFGS: 176 17:43:25 -1280.241293 1.8146 BFGS: 177 17:43:26 -1280.386578 1.8046 BFGS: 178 17:43:28 -1280.531377 1.7945 BFGS: 179 17:43:29 -1280.675693 1.7845 BFGS: 180 17:43:29 -1280.819530 1.7744 BFGS: 181 17:43:30 -1280.962889 1.7643 BFGS: 182 17:43:31 -1281.105774 1.7542 BFGS: 183 17:43:33 -1281.248186 1.7441 BFGS: 184 17:43:34 -1281.390130 1.7339 BFGS: 185 17:43:35 -1281.531607 1.7238 BFGS: 186 17:43:36 -1281.672621 1.7136 BFGS: 187 17:43:37 -1281.813174 1.7034 BFGS: 188 17:43:38 -1281.953270 1.6933 BFGS: 189 17:43:39 -1282.092911 1.6831 BFGS: 190 17:43:40 -1282.232100 1.6729 BFGS: 191 17:43:41 -1282.370840 1.6627 BFGS: 192 17:43:42 -1282.509134 1.6525 BFGS: 193 17:43:43 -1282.646985 1.6423 BFGS: 194 17:43:45 -1282.784396 1.6321 BFGS: 195 17:43:46 -1282.921371 1.6219 BFGS: 196 17:43:46 -1283.057911 1.6116 BFGS: 197 17:43:47 -1283.194021 1.6014 BFGS: 198 17:43:48 -1283.329704 1.5912 BFGS: 199 17:43:48 -1283.464962 1.5811 BFGS: 200 17:43:49 -1283.599799 1.5709 BFGS: 201 17:43:50 -1283.734217 1.5607 BFGS: 202 17:43:52 -1283.868221 1.5505 BFGS: 203 17:43:53 -1284.001813 1.5404 BFGS: 204 17:43:54 -1284.134997 1.5302 BFGS: 205 17:43:55 -1284.267775 1.5201 BFGS: 206 17:43:56 -1284.400151 1.5100 BFGS: 207 17:43:57 -1284.532129 1.4999 BFGS: 208 17:43:58 -1284.663711 1.4898 BFGS: 209 17:43:59 -1284.794901 1.4798 BFGS: 210 17:44:00 -1284.925702 1.4697 BFGS: 211 17:44:01 -1285.056117 1.4597 BFGS: 212 17:44:02 -1285.186150 1.4497 BFGS: 213 17:44:03 -1285.315804 1.4398 BFGS: 214 17:44:05 -1285.445082 1.4298 BFGS: 215 17:44:06 -1285.573987 1.4199 BFGS: 216 17:44:07 -1285.702524 1.4100 BFGS: 217 17:44:08 -1285.830694 1.4002 BFGS: 218 17:44:10 -1285.958502 1.3904 BFGS: 219 17:44:11 -1286.085951 1.3806 BFGS: 220 17:44:12 -1286.213044 1.3708 BFGS: 221 17:44:13 -1286.339783 1.3611 BFGS: 222 17:44:15 -1286.466174 1.3514 BFGS: 223 17:44:16 -1286.592218 1.3418 BFGS: 224 17:44:17 -1286.717919 1.3321 BFGS: 225 17:44:18 -1286.843281 1.3226 BFGS: 226 17:44:19 -1286.968305 1.3131 BFGS: 227 17:44:20 -1287.092997 1.3036 BFGS: 228 17:44:21 -1287.217358 1.2941 BFGS: 229 17:44:22 -1287.341392 1.2847 BFGS: 230 17:44:23 -1287.465102 1.2754 BFGS: 231 17:44:25 -1287.588491 1.2661 BFGS: 232 17:44:26 -1287.711562 1.2568 BFGS: 233 17:44:27 -1287.834319 1.2476 BFGS: 234 17:44:27 -1287.956763 1.2385 BFGS: 235 17:44:28 -1288.078899 1.2294 BFGS: 236 17:44:29 -1288.200730 1.2204 BFGS: 237 17:44:30 -1288.322257 1.2114 BFGS: 238 17:44:31 -1288.443484 1.2024 BFGS: 239 17:44:32 -1288.564415 1.1936 BFGS: 240 17:44:33 -1288.685051 1.1848 BFGS: 241 17:44:34 -1288.805395 1.1760 BFGS: 242 17:44:35 -1288.925451 1.1673 BFGS: 243 17:44:36 -1289.045220 1.1587 BFGS: 244 17:44:37 -1289.164707 1.1501 BFGS: 245 17:44:38 -1289.283913 1.1416 BFGS: 246 17:44:38 -1289.402840 1.1331 BFGS: 247 17:44:40 -1289.521493 1.1247 BFGS: 248 17:44:41 -1289.639872 1.1164 BFGS: 249 17:44:42 -1289.757981 1.1082 BFGS: 250 17:44:42 -1289.875822 1.1000 BFGS: 251 17:44:44 -1289.993398 1.0919 BFGS: 252 17:44:45 -1290.110710 1.0838 BFGS: 253 17:44:46 -1290.227762 1.0759 BFGS: 254 17:44:47 -1290.344555 1.0680 BFGS: 255 17:44:48 -1290.461093 1.0601 BFGS: 256 17:44:49 -1290.577376 1.0524 BFGS: 257 17:44:50 -1290.693408 1.0447 BFGS: 258 17:44:51 -1290.809190 1.0371 BFGS: 259 17:44:52 -1290.924726 1.0295 BFGS: 260 17:44:53 -1291.040016 1.0221 BFGS: 261 17:44:54 -1291.155063 1.0147 BFGS: 262 17:44:56 -1291.269870 1.0073 BFGS: 263 17:44:57 -1291.384437 1.0001 BFGS: 264 17:44:58 -1291.498768 0.9929 BFGS: 265 17:44:59 -1291.612864 0.9859 BFGS: 266 17:44:59 -1291.726728 0.9788 BFGS: 267 17:45:01 -1291.840360 0.9719 BFGS: 268 17:45:02 -1291.953764 0.9650 BFGS: 269 17:45:03 -1292.066941 0.9583 BFGS: 270 17:45:04 -1292.179894 0.9516 BFGS: 271 17:45:05 -1292.292623 0.9449 BFGS: 272 17:45:06 -1292.405131 0.9384 BFGS: 273 17:45:07 -1292.517420 0.9319 BFGS: 274 17:45:08 -1292.629492 0.9255 BFGS: 275 17:45:09 -1292.741348 0.9192 BFGS: 276 17:45:10 -1292.852991 0.9130 BFGS: 277 17:45:11 -1292.964423 0.9068 BFGS: 278 17:45:12 -1293.075645 0.9007 BFGS: 279 17:45:13 -1293.186659 0.8947 BFGS: 280 17:45:14 -1293.297467 0.8888 BFGS: 281 17:45:15 -1293.408072 0.8830 BFGS: 282 17:45:16 -1293.518475 0.8772 BFGS: 283 17:45:17 -1293.628677 0.8715 BFGS: 284 17:45:18 -1293.738682 0.8659 BFGS: 285 17:45:19 -1293.848491 0.8604 BFGS: 286 17:45:20 -1293.958105 0.8549 BFGS: 287 17:45:20 -1294.067528 0.8495 BFGS: 288 17:45:21 -1294.176761 0.8442 BFGS: 289 17:45:22 -1294.285806 0.8430 BFGS: 290 17:45:23 -1294.394665 0.8438 BFGS: 291 17:45:24 -1294.503340 0.8445 BFGS: 292 17:45:25 -1294.611834 0.8453 BFGS: 293 17:45:26 -1294.720149 0.8461 BFGS: 294 17:45:27 -1294.828286 0.8468 BFGS: 295 17:45:28 -1294.936249 0.8476 BFGS: 296 17:45:28 -1295.044039 0.8484 BFGS: 297 17:45:30 -1295.151659 0.8491 BFGS: 298 17:45:31 -1295.259112 0.8499 BFGS: 299 17:45:32 -1295.366398 0.8506 BFGS: 300 17:45:32 -1295.473522 0.8514 BFGS: 301 17:45:33 -1295.580486 0.8521 BFGS: 302 17:45:34 -1295.687291 0.8529 BFGS: 303 17:45:35 -1295.793942 0.8536 BFGS: 304 17:45:36 -1295.900439 0.8543 BFGS: 305 17:45:37 -1296.006787 0.8551 BFGS: 306 17:45:38 -1296.112987 0.8558 BFGS: 307 17:45:39 -1296.219042 0.8565 BFGS: 308 17:45:40 -1296.324956 0.8572 BFGS: 309 17:45:41 -1296.430732 0.8579 BFGS: 310 17:45:42 -1296.536371 0.8587 BFGS: 311 17:45:43 -1296.641878 0.8594 BFGS: 312 17:45:44 -1296.747254 0.8601 BFGS: 313 17:45:45 -1296.852504 0.8608 BFGS: 314 17:45:45 -1296.957631 0.8615 BFGS: 315 17:45:46 -1297.062637 0.8622 BFGS: 316 17:45:47 -1297.167526 0.8628 BFGS: 317 17:45:48 -1297.272301 0.8635 BFGS: 318 17:45:48 -1297.376966 0.8642 BFGS: 319 17:45:49 -1297.481524 0.8649 BFGS: 320 17:45:50 -1297.585979 0.8656 BFGS: 321 17:45:50 -1297.690334 0.8663 BFGS: 322 17:45:51 -1297.794593 0.8669 BFGS: 323 17:45:52 -1297.898759 0.8676 BFGS: 324 17:45:53 -1298.002836 0.8683 BFGS: 325 17:45:54 -1298.106829 0.8689 BFGS: 326 17:45:54 -1298.210741 0.8696 BFGS: 327 17:45:55 -1298.314576 0.8703 BFGS: 328 17:45:56 -1298.418337 0.8710 BFGS: 329 17:45:56 -1298.522030 0.8716 BFGS: 330 17:45:57 -1298.625658 0.8723 BFGS: 331 17:45:57 -1298.729226 0.8730 BFGS: 332 17:45:57 -1298.832738 0.8737 BFGS: 333 17:45:57 -1298.936197 0.8743 BFGS: 334 17:45:57 -1299.039610 0.8750 BFGS: 335 17:45:58 -1299.142979 0.8757 BFGS: 336 17:45:58 -1299.246311 0.8764 BFGS: 337 17:45:58 -1299.349609 0.8771 BFGS: 338 17:45:59 -1299.452878 0.8777 BFGS: 339 17:45:59 -1299.556123 0.8784 BFGS: 340 17:46:00 -1299.659349 0.8791 BFGS: 341 17:46:01 -1299.762560 0.8798 BFGS: 342 17:46:02 -1299.865763 0.8806 BFGS: 343 17:46:02 -1299.968961 0.8813 BFGS: 344 17:46:03 -1300.072160 0.8820 BFGS: 345 17:46:04 -1300.175365 0.8827 BFGS: 346 17:46:05 -1300.278582 0.8835 BFGS: 347 17:46:06 -1300.381816 0.8842 BFGS: 348 17:46:07 -1300.485071 0.8849 BFGS: 349 17:46:08 -1300.588353 0.8857 BFGS: 350 17:46:09 -1300.691668 0.8865 BFGS: 351 17:46:10 -1300.795021 0.8872 BFGS: 352 17:46:11 -1300.898416 0.8880 BFGS: 353 17:46:12 -1301.001857 0.8888 BFGS: 354 17:46:13 -1301.105349 0.8896 BFGS: 355 17:46:14 -1301.208830 0.8903 BFGS: 356 17:46:14 -1301.312301 0.8910 BFGS: 357 17:46:15 -1301.415771 0.8917 BFGS: 358 17:46:17 -1301.519249 0.8923 BFGS: 359 17:46:17 -1301.622745 0.8929 BFGS: 360 17:46:18 -1301.726268 0.8935 BFGS: 361 17:46:19 -1301.829826 0.8941 BFGS: 362 17:46:20 -1301.933425 0.8946 BFGS: 363 17:46:21 -1302.037071 0.8950 BFGS: 364 17:46:21 -1302.140768 0.8955 BFGS: 365 17:46:22 -1302.244522 0.8959 BFGS: 366 17:46:23 -1302.348335 0.8963 BFGS: 367 17:46:24 -1302.452210 0.8966 BFGS: 368 17:46:25 -1302.556150 0.8969 BFGS: 369 17:46:26 -1302.660156 0.8972 BFGS: 370 17:46:27 -1302.764229 0.8975 BFGS: 371 17:46:27 -1302.868369 0.8977 BFGS: 372 17:46:28 -1302.972576 0.8978 BFGS: 373 17:46:29 -1303.076850 0.8979 BFGS: 374 17:46:30 -1303.181188 0.8980 BFGS: 375 17:46:31 -1303.285589 0.8981 BFGS: 376 17:46:32 -1303.390048 0.8981 BFGS: 377 17:46:32 -1303.494563 0.8980 BFGS: 378 17:46:33 -1303.599129 0.8979 BFGS: 379 17:46:34 -1303.703739 0.8978 BFGS: 380 17:46:35 -1303.808388 0.8976 BFGS: 381 17:46:36 -1303.913069 0.8974 BFGS: 382 17:46:36 -1304.017772 0.8971 BFGS: 383 17:46:37 -1304.122489 0.8968 BFGS: 384 17:46:38 -1304.227209 0.8964 BFGS: 385 17:46:39 -1304.331921 0.8959 BFGS: 386 17:46:40 -1304.436612 0.8954 BFGS: 387 17:46:41 -1304.541270 0.8949 BFGS: 388 17:46:42 -1304.645888 0.8943 BFGS: 389 17:46:42 -1304.750464 0.8936 BFGS: 390 17:46:43 -1304.854997 0.8929 BFGS: 391 17:46:44 -1304.959485 0.8920 BFGS: 392 17:46:45 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572 17:48:59 -1317.490711 1.8018 BFGS: 573 17:49:00 -1317.491114 1.8113 BFGS: 574 17:49:01 -1317.491398 1.8180 BFGS: 575 17:49:01 -1317.491609 1.8208 BFGS: 576 17:49:02 -1317.491729 1.8193 BFGS: 577 17:49:03 -1317.491789 1.8160 BFGS: 578 17:49:04 -1317.491815 1.8130 BFGS: 579 17:49:05 -1317.491826 1.8108 BFGS: 580 17:49:05 -1317.491830 1.8093 BFGS: 581 17:49:06 -1317.491832 1.8083 BFGS: 582 17:49:07 -1317.491832 1.8077 BFGS: 583 17:49:07 -1317.491833 1.8073 BFGS: 584 17:49:08 -1317.491833 1.8070 BFGS: 585 17:49:09 -1317.491833 1.8069 BFGS: 586 17:49:09 -1317.491833 1.8066 BFGS: 587 17:49:10 -1317.491833 1.8065 BFGS: 588 17:49:11 -1317.491833 1.8060 BFGS: 589 17:49:11 -1317.491834 1.8054 BFGS: 590 17:49:12 -1317.491836 1.8044 BFGS: 591 17:49:13 -1317.491842 1.8028 BFGS: 592 17:49:14 -1317.491857 1.8001 BFGS: 593 17:49:14 -1317.491896 1.7959 BFGS: 594 17:49:15 -1317.492000 1.7889 BFGS: 595 17:49:15 -1317.492271 1.7777 BFGS: 596 17:49:16 -1317.492982 1.7595 BFGS: 597 17:49:17 -1317.494845 1.7303 BFGS: 598 17:49:17 -1317.499731 1.6831 BFGS: 599 17:49:18 -1317.511386 1.6158 BFGS: 600 17:49:19 -1317.532923 1.5434 BFGS: 601 17:49:19 -1317.571382 1.4625 BFGS: 602 17:49:20 -1317.637442 1.3684 BFGS: 603 17:49:21 -1317.750852 1.2523 BFGS: 604 17:49:22 -1317.959184 1.0926 BFGS: 605 17:49:23 -1318.456499 0.8455 BFGS: 606 17:49:24 -1320.037205 0.8608 BFGS: 607 17:49:25 -1320.289700 0.8934 BFGS: 608 17:49:26 -1320.499127 0.9112 BFGS: 609 17:49:27 -1320.695104 0.9249 BFGS: 610 17:49:28 -1320.885720 0.9369 BFGS: 611 17:49:28 -1321.074347 0.9482 BFGS: 612 17:49:29 -1321.264489 0.9598 BFGS: 613 17:49:30 -1321.456539 0.9770 BFGS: 614 17:49:31 -1321.663686 1.0157 BFGS: 615 17:49:31 -1322.512351 0.9381 BFGS: 616 17:49:32 -1322.844238 0.9509 BFGS: 617 17:49:33 -1323.183921 0.9576 BFGS: 618 17:49:34 -1323.513903 0.9622 BFGS: 619 17:49:34 -1323.834783 0.9651 BFGS: 620 17:49:35 -1324.146835 0.9667 BFGS: 621 17:49:36 -1324.450658 0.9671 BFGS: 622 17:49:37 -1324.746931 0.9664 BFGS: 623 17:49:38 -1325.036354 0.9647 BFGS: 624 17:49:38 -1325.319608 0.9620 BFGS: 625 17:49:39 -1325.597340 0.9584 BFGS: 626 17:49:40 -1325.917315 1.3027 BFGS: 627 17:49:41 -1326.279124 1.5003 BFGS: 628 17:49:41 -1326.589843 1.7633 BFGS: 629 17:49:42 -1328.757681 3.4423 BFGS: 630 17:49:43 -1330.850557 4.3783 BFGS: 631 17:49:44 -1333.049004 4.2817 BFGS: 632 17:49:44 -1333.312992 3.9870 BFGS: 633 17:49:45 -1333.427306 3.9435 BFGS: 634 17:49:46 -1333.534848 3.9192 BFGS: 635 17:49:47 -1333.642500 3.9067 BFGS: 636 17:49:47 -1333.750860 3.9007 BFGS: 637 17:49:48 -1333.859732 3.8988 BFGS: 638 17:49:49 -1333.968722 3.8995 BFGS: 639 17:49:49 -1334.077335 3.9021 BFGS: 640 17:49:50 -1334.185021 3.9055 BFGS: 641 17:49:50 -1334.291324 3.9091 BFGS: 642 17:49:51 -1334.396439 3.9118 BFGS: 643 17:49:52 -1334.502428 3.9126 BFGS: 644 17:49:53 -1334.613673 3.9111 BFGS: 645 17:49:53 -1334.734554 3.9084 BFGS: 646 17:49:54 -1334.871680 3.9041 BFGS: 647 17:49:55 -1335.038333 3.8956 BFGS: 648 17:49:55 -1335.261173 3.8785 BFGS: 649 17:49:55 -1335.597561 3.8417 BFGS: 650 17:49:55 -1336.164613 3.7621 BFGS: 651 17:49:56 -1337.176718 3.5869 BFGS: 652 17:49:56 -1339.002531 3.1825 BFGS: 653 17:49:56 -1341.586455 2.3811 BFGS: 654 17:49:56 -1343.738012 1.9407 BFGS: 655 17:49:57 -1347.017636 1.5413 BFGS: 656 17:49:57 -1348.541146 0.5970 BFGS: 657 17:49:57 -1348.792071 0.6094 BFGS: 658 17:49:57 -1348.910911 0.6107 BFGS: 659 17:49:58 -1348.981266 0.6159 BFGS: 660 17:49:59 -1349.032842 0.6235 BFGS: 661 17:50:00 -1349.075327 0.6299 BFGS: 662 17:50:01 -1349.104200 0.6334 BFGS: 663 17:50:01 -1349.123865 0.6352 BFGS: 664 17:50:02 -1349.136654 0.6357 BFGS: 665 17:50:03 -1349.143952 0.6354 BFGS: 666 17:50:03 -1349.147727 0.6348 BFGS: 667 17:50:04 -1349.149529 0.6343 BFGS: 668 17:50:05 -1349.150360 0.6339 BFGS: 669 17:50:06 -1349.150721 0.6337 BFGS: 670 17:50:06 -1349.150883 0.6335 BFGS: 671 17:50:07 -1349.150940 0.6335 BFGS: 672 17:50:08 -1349.151013 0.6335 BFGS: 673 17:50:09 -1349.151051 0.6335 BFGS: 674 17:50:10 -1349.151227 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-1350.512255 0.4006 BFGS: 701 17:50:30 -1350.574592 0.3898 BFGS: 702 17:50:31 -1350.635921 0.3789 BFGS: 703 17:50:32 -1350.696059 0.3679 BFGS: 704 17:50:33 -1350.754855 0.3568 BFGS: 705 17:50:34 -1350.812185 0.3457 BFGS: 706 17:50:35 -1350.867950 0.3344 BFGS: 707 17:50:36 -1350.922069 0.3231 BFGS: 708 17:50:37 -1350.974477 0.3117 BFGS: 709 17:50:37 -1351.025122 0.3003 BFGS: 710 17:50:38 -1351.073962 0.2888 BFGS: 711 17:50:39 -1351.120961 0.2772 BFGS: 712 17:50:40 -1351.166094 0.2656 BFGS: 713 17:50:41 -1351.209334 0.2540 BFGS: 714 17:50:42 -1351.250665 0.2423 BFGS: 715 17:50:43 -1351.290067 0.2305 BFGS: 716 17:50:44 -1351.327528 0.2187 BFGS: 717 17:50:44 -1351.363033 0.2069 BFGS: 718 17:50:45 -1351.396572 0.1950 BFGS: 719 17:50:46 -1351.428133 0.1831 BFGS: 720 17:50:47 -1351.457706 0.1711 BFGS: 721 17:50:48 -1351.485283 0.1591 BFGS: 722 17:50:49 -1351.510854 0.1470 BFGS: 723 17:50:49 -1351.534410 0.1349 BFGS: 724 17:50:50 -1351.555944 0.1228 BFGS: 725 17:50:51 -1351.575446 0.1106 BFGS: 726 17:50:52 -1351.592909 0.0984 BFGS: 727 17:50:52 -1351.608325 0.0861 BFGS: 728 17:50:53 -1351.621685 0.0738 BFGS: 729 17:50:54 -1351.632983 0.0614 BFGS: 730 17:50:55 -1351.642209 0.0490 BFGS: 731 17:50:56 -1351.649357 0.0365 BFGS: 732 17:50:56 -1351.654419 0.0240 BFGS: 733 17:50:57 -1351.657386 0.0115 BFGS: 734 17:50:58 -1351.658260 0.0001 BFGS: 735 17:50:59 -1351.658260 0.0000 BFGS: 736 17:51:00 -1351.658260 0.0000 BFGS: 737 17:51:01 -1351.658260 0.0000 BFGS: 738 17:51:01 -1351.658260 0.0000 BFGS: 739 17:51:02 -1351.658260 0.0000 BFGS: 740 17:51:03 -1351.658260 0.0000 BFGS: 741 17:51:04 -1351.658260 0.0000 BFGS: 742 17:51:04 -1351.658260 0.0000 BFGS: 743 17:51:05 -1351.658260 0.0000 BFGS: 744 17:51:06 -1351.658260 0.0000 BFGS: 745 17:51:06 -1351.658260 0.0000 BFGS: 746 17:51:07 -1351.658260 0.0000 BFGS: 747 17:51:08 -1351.658260 0.0000 BFGS: 748 17:51:09 -1351.658260 0.0000 Minimization converged after 748 steps. Maximum force component: 6.262285099364589e-09 eV/Angstrom Maximum stress component: 5.324746473593345e-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 = [[0.00000000e+00 6.89770257e-02 6.24672488e-01] [0.00000000e+00 9.31022974e-01 6.24672488e-01] [1.55429893e-32 6.89770257e-02 3.75327512e-01] [2.71485891e-32 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 0.00000000e+00] [9.31022974e-01 6.24672488e-01 0.00000000e+00] [6.89770257e-02 3.75327512e-01 1.59178368e-32] [9.31022974e-01 3.75327512e-01 2.71534313e-32] [0.00000000e+00 5.68977026e-01 1.24672488e-01] [0.00000000e+00 4.31022974e-01 1.24672488e-01] [1.59451912e-32 5.68977026e-01 8.75327512e-01] [2.70330501e-32 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 0.00000000e+00] [4.31022974e-01 1.24672488e-01 0.00000000e+00] [5.68977026e-01 8.75327512e-01 1.59145122e-32] [4.31022974e-01 8.75327512e-01 2.70211984e-32] [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] 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[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] 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[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 2.04632794e-01] [5.63828787e-01 2.95715409e-01 7.95367206e-01] [2.04632794e-01 9.36171213e-01 7.95715409e-01] [7.95367206e-01 9.36171213e-01 2.04284591e-01] [2.04632794e-01 6.38287866e-02 2.04284591e-01] [7.95367206e-01 6.38287866e-02 7.95715409e-01] [7.95715409e-01 2.04632794e-01 9.36171213e-01] [2.04284591e-01 7.95367206e-01 9.36171213e-01] [2.04284591e-01 2.04632794e-01 6.38287866e-02] [7.95715409e-01 7.95367206e-01 6.38287866e-02] [4.36171213e-01 7.95715409e-01 7.04632794e-01] [4.36171213e-01 2.04284591e-01 2.95367206e-01] [5.63828787e-01 2.04284591e-01 7.04632794e-01] [5.63828787e-01 7.95715409e-01 2.95367206e-01] [2.04632794e-01 4.36171213e-01 2.95715409e-01] [7.95367206e-01 4.36171213e-01 7.04284591e-01] [2.04632794e-01 5.63828787e-01 7.04284591e-01] [7.95367206e-01 5.63828787e-01 2.95715409e-01]] cellpar = Cell([[13.064385339026385, 1.7524040087390336e-36, 0.0], [2.428946286285576e-36, 13.064385339026385, 0.0], [0.0, 0.0, 13.064385339026385]]) forces = [[-1.07353988e-31 1.78648311e-09 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[-1.78648311e-09 -3.04413511e-09 1.07353988e-31] [ 1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.07353988e-31 1.78648311e-09 -3.04413511e-09] [ 1.07353988e-31 -1.78648311e-09 -3.04413511e-09] [ 3.32145096e-46 1.78648311e-09 3.04413511e-09] [-3.32145096e-46 -1.78648311e-09 3.04413511e-09] [-3.04413511e-09 -1.07353988e-31 1.78648311e-09] [-3.04413511e-09 1.07353988e-31 -1.78648311e-09] [ 3.04413511e-09 4.08328018e-46 1.78648311e-09] [ 3.04413511e-09 4.08328018e-46 -1.78648311e-09] [ 1.78648311e-09 -3.04413511e-09 -5.36769940e-32] [-1.78648311e-09 -3.04413511e-09 1.07353988e-31] [ 1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.07353988e-31 1.78648311e-09 -3.04413511e-09] [ 1.07353988e-31 -1.78648311e-09 -3.04413511e-09] [ 3.32145096e-46 1.78648311e-09 3.04413511e-09] [-3.32145096e-46 -1.78648311e-09 3.04413511e-09] [-3.04413511e-09 -5.36769940e-32 1.78648311e-09] [-3.04413511e-09 1.03999176e-31 -1.78648311e-09] [ 3.04413511e-09 4.08328018e-46 1.78648311e-09] [ 3.04413511e-09 6.70962425e-33 -1.78648311e-09] [ 1.78648311e-09 -3.04413511e-09 -1.07353988e-31] [-1.78648311e-09 -3.04413511e-09 1.07353988e-31] [ 1.78648311e-09 3.04413511e-09 0.00000000e+00] [-1.78648311e-09 3.04413511e-09 0.00000000e+00] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [ 4.14960527e-09 6.26228510e-09 5.67910401e-09] [-4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 6.26228510e-09 5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [-6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-4.14960527e-09 -6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 6.26228510e-09 -5.67910401e-09] [ 4.14960527e-09 -6.26228510e-09 5.67910401e-09] [-4.14960527e-09 6.26228510e-09 5.67910401e-09] [-5.67910401e-09 -4.14960527e-09 -6.26228510e-09] [-5.67910401e-09 4.14960527e-09 6.26228510e-09] [ 5.67910401e-09 4.14960527e-09 -6.26228510e-09] [ 5.67910401e-09 -4.14960527e-09 6.26228510e-09] [-6.26228510e-09 -5.67910401e-09 -4.14960527e-09] [ 6.26228510e-09 -5.67910401e-09 4.14960527e-09] [-6.26228510e-09 5.67910401e-09 4.14960527e-09] [ 6.26228510e-09 5.67910401e-09 -4.14960527e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 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1.03224368e-09] [-1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 5.59053229e-09 6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [ 6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 5.59053229e-09] [-6.17020110e-09 1.03224368e-09 -5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09] [ 5.59053229e-09 -6.17020110e-09 1.03224368e-09] [-5.59053229e-09 6.17020110e-09 1.03224368e-09] [-5.59053229e-09 -6.17020110e-09 -1.03224368e-09] [ 5.59053229e-09 6.17020110e-09 -1.03224368e-09] [ 1.03224368e-09 5.59053229e-09 -6.17020110e-09] [ 1.03224368e-09 -5.59053229e-09 6.17020110e-09] [-1.03224368e-09 -5.59053229e-09 -6.17020110e-09] [-1.03224368e-09 5.59053229e-09 6.17020110e-09] [-6.17020110e-09 1.03224368e-09 5.59053229e-09] [ 6.17020110e-09 1.03224368e-09 -5.59053229e-09] [-6.17020110e-09 -1.03224368e-09 -5.59053229e-09] [ 6.17020110e-09 -1.03224368e-09 5.59053229e-09]] stress = [-5.32474647e-11 -5.32474647e-11 -5.32474647e-11 0.00000000e+00 0.00000000e+00 -1.90056769e-63] energy per atom = -5.631909416250156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0