element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 08:45:19 -1187.886958 4.810422 BFGS: 1 08:45:19 -1195.388270 2.250870 BFGS: 2 08:45:21 -1197.951282 1.243745 BFGS: 3 08:45:22 -1201.230820 0.959453 BFGS: 4 08:45:23 -1202.996271 1.096882 BFGS: 5 08:45:24 -1203.567979 0.467690 BFGS: 6 08:45:25 -1203.791056 0.365384 BFGS: 7 08:45:27 -1203.988853 0.396484 BFGS: 8 08:45:28 -1204.178178 0.443713 BFGS: 9 08:45:29 -1204.414243 0.327206 BFGS: 10 08:45:29 -1204.544054 0.264652 BFGS: 11 08:45:30 -1204.599627 0.242893 BFGS: 12 08:45:33 -1204.634969 0.229018 BFGS: 13 08:45:34 -1204.672424 0.222305 BFGS: 14 08:45:36 -1204.699940 0.228265 BFGS: 15 08:45:39 -1204.713756 0.240071 BFGS: 16 08:45:41 -1204.722816 0.251612 BFGS: 17 08:45:43 -1204.731131 0.260915 BFGS: 18 08:45:45 -1204.740677 0.266834 BFGS: 19 08:45:46 -1204.754545 0.268471 BFGS: 20 08:45:48 -1204.771470 0.266114 BFGS: 21 08:45:50 -1204.789647 0.262447 BFGS: 22 08:45:55 -1204.808779 0.258536 BFGS: 23 08:45:57 -1204.828458 0.254696 BFGS: 24 08:45:58 -1204.848401 0.251017 BFGS: 25 08:46:02 -1204.868433 0.247511 BFGS: 26 08:46:04 -1204.888449 0.244165 BFGS: 27 08:46:06 -1204.908391 0.240954 BFGS: 28 08:46:08 -1204.928220 0.237857 BFGS: 29 08:46:08 -1204.947915 0.234852 BFGS: 30 08:46:10 -1204.967456 0.231918 BFGS: 31 08:46:11 -1204.986830 0.229038 BFGS: 32 08:46:12 -1205.006023 0.226198 BFGS: 33 08:46:14 -1205.025024 0.223384 BFGS: 34 08:46:16 -1205.043821 0.220584 BFGS: 35 08:46:17 -1205.062404 0.217790 BFGS: 36 08:46:18 -1205.080764 0.214992 BFGS: 37 08:46:20 -1205.098890 0.212184 BFGS: 38 08:46:25 -1205.116775 0.209358 BFGS: 39 08:46:27 -1205.134412 0.206510 BFGS: 40 08:46:28 -1205.151796 0.203636 BFGS: 41 08:46:30 -1205.168920 0.200731 BFGS: 42 08:46:32 -1205.185780 0.197792 BFGS: 43 08:46:33 -1205.202373 0.194817 BFGS: 44 08:46:35 -1205.218695 0.191803 BFGS: 45 08:46:36 -1205.234744 0.188749 BFGS: 46 08:46:37 -1205.250518 0.185652 BFGS: 47 08:46:38 -1205.266015 0.182513 BFGS: 48 08:46:40 -1205.281233 0.179329 BFGS: 49 08:46:41 -1205.296173 0.176101 BFGS: 50 08:46:42 -1205.310832 0.172828 BFGS: 51 08:46:43 -1205.325210 0.169509 BFGS: 52 08:46:44 -1205.339306 0.166145 BFGS: 53 08:46:45 -1205.353120 0.162734 BFGS: 54 08:46:46 -1205.366650 0.159278 BFGS: 55 08:46:48 -1205.379896 0.155776 BFGS: 56 08:46:50 -1205.392857 0.152227 BFGS: 57 08:46:54 -1205.405532 0.148634 BFGS: 58 08:46:56 -1205.417920 0.144994 BFGS: 59 08:46:58 -1205.430020 0.141309 BFGS: 60 08:47:01 -1205.441831 0.137578 BFGS: 61 08:47:02 -1205.453350 0.133803 BFGS: 62 08:47:04 -1205.464577 0.129982 BFGS: 63 08:47:05 -1205.475509 0.126115 BFGS: 64 08:47:06 -1205.486145 0.122204 BFGS: 65 08:47:09 -1205.496482 0.118248 BFGS: 66 08:47:11 -1205.506518 0.114246 BFGS: 67 08:47:13 -1205.516251 0.110198 BFGS: 68 08:47:16 -1205.525677 0.106106 BFGS: 69 08:47:17 -1205.534793 0.101969 BFGS: 70 08:47:18 -1205.543597 0.097783 BFGS: 71 08:47:18 -1205.552084 0.093551 BFGS: 72 08:47:18 -1205.560251 0.089271 BFGS: 73 08:47:20 -1205.568094 0.084943 BFGS: 74 08:47:22 -1205.575609 0.080565 BFGS: 75 08:47:23 -1205.582790 0.076136 BFGS: 76 08:47:25 -1205.589634 0.071654 BFGS: 77 08:47:28 -1205.596134 0.067118 BFGS: 78 08:47:28 -1205.602285 0.062525 BFGS: 79 08:47:29 -1205.608081 0.057873 BFGS: 80 08:47:30 -1205.613515 0.053157 BFGS: 81 08:47:31 -1205.618579 0.048374 BFGS: 82 08:47:31 -1205.623266 0.043517 BFGS: 83 08:47:32 -1205.627567 0.038580 BFGS: 84 08:47:33 -1205.631472 0.033694 BFGS: 85 08:47:34 -1205.634954 0.028367 BFGS: 86 08:47:35 -1205.638037 0.024252 BFGS: 87 08:47:36 -1205.640675 0.021599 BFGS: 88 08:47:37 -1205.642864 0.018796 BFGS: 89 08:47:38 -1205.644584 0.017174 BFGS: 90 08:47:39 -1205.645826 0.015751 BFGS: 91 08:47:40 -1205.646438 0.013713 BFGS: 92 08:47:41 -1205.647067 0.010441 BFGS: 93 08:47:41 -1205.647929 0.006109 BFGS: 94 08:47:43 -1205.648276 0.003264 BFGS: 95 08:47:44 -1205.648320 0.000646 BFGS: 96 08:47:46 -1205.648317 0.000285 BFGS: 97 08:47:47 -1205.648317 0.000215 BFGS: 98 08:47:48 -1205.648317 0.000168 BFGS: 99 08:47:48 -1205.648317 0.000096 BFGS: 100 08:47:50 -1205.648317 0.000067 BFGS: 101 08:47:51 -1205.648317 0.000037 BFGS: 102 08:47:51 -1205.648317 0.000030 BFGS: 103 08:47:52 -1205.648317 0.000022 BFGS: 104 08:47:52 -1205.648317 0.000023 BFGS: 105 08:47:53 -1205.648317 0.000016 BFGS: 106 08:47:54 -1205.648317 0.000007 BFGS: 107 08:47:54 -1205.648317 0.000007 BFGS: 108 08:47:57 -1205.648317 0.000007 BFGS: 109 08:47:59 -1205.648317 0.000007 BFGS: 110 08:48:00 -1205.648317 0.000007 BFGS: 111 08:48:01 -1205.648317 0.000006 BFGS: 112 08:48:02 -1205.648317 0.000006 BFGS: 113 08:48:03 -1205.648317 0.000006 BFGS: 114 08:48:04 -1205.648317 0.000005 BFGS: 115 08:48:05 -1205.648317 0.000008 BFGS: 116 08:48:06 -1205.648317 0.000013 BFGS: 117 08:48:07 -1205.648317 0.000022 BFGS: 118 08:48:08 -1205.648317 0.000036 BFGS: 119 08:48:12 -1205.648317 0.000058 BFGS: 120 08:48:15 -1205.648316 0.000094 BFGS: 121 08:48:17 -1205.648316 0.000152 BFGS: 122 08:48:20 -1205.648316 0.000228 BFGS: 123 08:48:21 -1205.648316 0.000276 BFGS: 124 08:48:22 -1205.648315 0.000310 BFGS: 125 08:48:23 -1205.648315 0.000335 BFGS: 126 08:48:24 -1205.648315 0.000354 BFGS: 127 08:48:24 -1205.648315 0.000371 BFGS: 128 08:48:25 -1205.648315 0.000384 BFGS: 129 08:48:26 -1205.648315 0.000397 BFGS: 130 08:48:27 -1205.648315 0.000415 BFGS: 131 08:48:28 -1205.648315 0.000433 BFGS: 132 08:48:29 -1205.648315 0.000453 BFGS: 133 08:48:29 -1205.648315 0.000473 BFGS: 134 08:48:30 -1205.648315 0.000493 BFGS: 135 08:48:30 -1205.648315 0.000515 BFGS: 136 08:48:31 -1205.648315 0.000537 BFGS: 137 08:48:31 -1205.648315 0.000560 BFGS: 138 08:48:32 -1205.648315 0.000585 BFGS: 139 08:48:32 -1205.648315 0.000610 BFGS: 140 08:48:34 -1205.648315 0.000636 BFGS: 141 08:48:35 -1205.648315 0.000663 BFGS: 142 08:48:36 -1205.648315 0.000691 BFGS: 143 08:48:38 -1205.648315 0.000720 BFGS: 144 08:48:40 -1205.648315 0.000750 BFGS: 145 08:48:40 -1205.648315 0.000780 BFGS: 146 08:48:41 -1205.648315 0.000811 BFGS: 147 08:48:42 -1205.648315 0.000843 BFGS: 148 08:48:42 -1205.648315 0.000875 BFGS: 149 08:48:43 -1205.648315 0.000907 BFGS: 150 08:48:44 -1205.648315 0.000940 BFGS: 151 08:48:45 -1205.648315 0.000972 BFGS: 152 08:48:47 -1205.648315 0.001004 BFGS: 153 08:48:47 -1205.648315 0.001035 BFGS: 154 08:48:48 -1205.648315 0.001066 BFGS: 155 08:48:48 -1205.648315 0.001095 BFGS: 156 08:48:49 -1205.648315 0.001123 BFGS: 157 08:48:51 -1205.648315 0.001150 BFGS: 158 08:48:52 -1205.648315 0.001174 BFGS: 159 08:48:52 -1205.648315 0.001197 BFGS: 160 08:48:53 -1205.648315 0.001217 BFGS: 161 08:48:54 -1205.648315 0.001235 BFGS: 162 08:48:55 -1205.648315 0.001251 BFGS: 163 08:48:56 -1205.648315 0.001264 BFGS: 164 08:48:57 -1205.648315 0.001275 BFGS: 165 08:48:58 -1205.648315 0.001283 BFGS: 166 08:48:58 -1205.648315 0.001289 BFGS: 167 08:48:59 -1205.648315 0.001293 BFGS: 168 08:49:00 -1205.648315 0.001294 BFGS: 169 08:49:00 -1205.648315 0.001294 BFGS: 170 08:49:01 -1205.648315 0.001290 BFGS: 171 08:49:02 -1205.648315 0.001285 BFGS: 172 08:49:03 -1205.648315 0.001278 BFGS: 173 08:49:04 -1205.648315 0.001269 BFGS: 174 08:49:04 -1205.648315 0.001259 BFGS: 175 08:49:05 -1205.648315 0.001246 BFGS: 176 08:49:06 -1205.648315 0.001233 BFGS: 177 08:49:06 -1205.648315 0.001218 BFGS: 178 08:49:07 -1205.648315 0.001202 BFGS: 179 08:49:08 -1205.648315 0.001184 BFGS: 180 08:49:09 -1205.648315 0.001166 BFGS: 181 08:49:10 -1205.648315 0.001147 BFGS: 182 08:49:11 -1205.648315 0.001127 BFGS: 183 08:49:11 -1205.648316 0.001106 BFGS: 184 08:49:12 -1205.648316 0.001085 BFGS: 185 08:49:13 -1205.648316 0.001063 BFGS: 186 08:49:13 -1205.648316 0.001041 BFGS: 187 08:49:16 -1205.648316 0.001018 BFGS: 188 08:49:18 -1205.648316 0.000994 BFGS: 189 08:49:21 -1205.648316 0.000970 BFGS: 190 08:49:22 -1205.648316 0.000945 BFGS: 191 08:49:22 -1205.648317 0.000921 BFGS: 192 08:49:23 -1205.648317 0.000895 BFGS: 193 08:49:24 -1205.648317 0.000869 BFGS: 194 08:49:25 -1205.648317 0.000843 BFGS: 195 08:49:26 -1205.648317 0.000817 BFGS: 196 08:49:26 -1205.648317 0.000790 BFGS: 197 08:49:27 -1205.648317 0.000763 BFGS: 198 08:49:29 -1205.648317 0.000736 BFGS: 199 08:49:30 -1205.648317 0.000716 BFGS: 200 08:49:31 -1205.648318 0.000697 BFGS: 201 08:49:31 -1205.648318 0.000677 BFGS: 202 08:49:32 -1205.648318 0.000658 BFGS: 203 08:49:32 -1205.648318 0.000638 BFGS: 204 08:49:33 -1205.648318 0.000619 BFGS: 205 08:49:35 -1205.648318 0.000599 BFGS: 206 08:49:36 -1205.648318 0.000580 BFGS: 207 08:49:36 -1205.648318 0.000560 BFGS: 208 08:49:38 -1205.648318 0.000541 BFGS: 209 08:49:39 -1205.648318 0.000522 BFGS: 210 08:49:41 -1205.648318 0.000502 BFGS: 211 08:49:43 -1205.648318 0.000483 BFGS: 212 08:49:44 -1205.648318 0.000464 BFGS: 213 08:49:45 -1205.648318 0.000445 BFGS: 214 08:49:46 -1205.648318 0.000427 BFGS: 215 08:49:49 -1205.648318 0.000408 BFGS: 216 08:49:52 -1205.648318 0.000389 BFGS: 217 08:49:53 -1205.648318 0.000371 BFGS: 218 08:49:53 -1205.648318 0.000353 BFGS: 219 08:49:54 -1205.648318 0.000335 BFGS: 220 08:49:54 -1205.648318 0.000317 BFGS: 221 08:49:55 -1205.648318 0.000310 BFGS: 222 08:49:56 -1205.648318 0.000323 BFGS: 223 08:49:56 -1205.648318 0.000337 BFGS: 224 08:49:57 -1205.648318 0.000351 BFGS: 225 08:49:58 -1205.648318 0.000365 BFGS: 226 08:49:58 -1205.648318 0.000379 BFGS: 227 08:49:59 -1205.648318 0.000394 BFGS: 228 08:50:00 -1205.648318 0.000408 BFGS: 229 08:50:00 -1205.648318 0.000422 BFGS: 230 08:50:01 -1205.648317 0.000436 BFGS: 231 08:50:02 -1205.648317 0.000451 BFGS: 232 08:50:03 -1205.648317 0.000464 BFGS: 233 08:50:03 -1205.648317 0.000478 BFGS: 234 08:50:04 -1205.648317 0.000492 BFGS: 235 08:50:05 -1205.648317 0.000505 BFGS: 236 08:50:05 -1205.648317 0.000518 BFGS: 237 08:50:06 -1205.648317 0.000531 BFGS: 238 08:50:07 -1205.648317 0.000543 BFGS: 239 08:50:07 -1205.648316 0.000556 BFGS: 240 08:50:08 -1205.648316 0.000568 BFGS: 241 08:50:09 -1205.648316 0.002394 BFGS: 242 08:50:09 -1205.648256 0.010441 BFGS: 243 08:50:10 -1205.648327 0.004426 BFGS: 244 08:50:10 -1205.648319 0.002341 BFGS: 245 08:50:11 -1205.648350 0.001193 BFGS: 246 08:50:12 -1205.648351 0.001550 BFGS: 247 08:50:12 -1205.648348 0.002435 BFGS: 248 08:50:13 -1205.648342 0.003033 BFGS: 249 08:50:14 -1205.648336 0.003478 BFGS: 250 08:50:15 -1205.648331 0.003831 BFGS: 251 08:50:16 -1205.648325 0.004124 BFGS: 252 08:50:16 -1205.648321 0.004375 BFGS: 253 08:50:17 -1205.648316 0.004595 BFGS: 254 08:50:17 -1205.648312 0.004790 BFGS: 255 08:50:18 -1205.648307 0.004967 BFGS: 256 08:50:18 -1205.648304 0.005128 BFGS: 257 08:50:19 -1205.648300 0.005276 BFGS: 258 08:50:20 -1205.648296 0.005414 BFGS: 259 08:50:20 -1205.648293 0.005542 BFGS: 260 08:50:21 -1205.648289 0.005663 BFGS: 261 08:50:22 -1205.648286 0.008424 BFGS: 262 08:50:23 -1205.648286 0.007199 BFGS: 263 08:50:23 -1205.648287 0.006386 BFGS: 264 08:50:24 -1205.648285 0.004066 BFGS: 265 08:50:25 -1205.648289 0.002729 BFGS: 266 08:50:26 -1205.648297 0.001897 BFGS: 267 08:50:26 -1205.648303 0.001658 BFGS: 268 08:50:27 -1205.648312 0.001670 BFGS: 269 08:50:28 -1205.648322 0.001478 BFGS: 270 08:50:28 -1205.648328 0.001261 BFGS: 271 08:50:29 -1205.648324 0.000730 BFGS: 272 08:50:30 -1205.648318 0.000169 BFGS: 273 08:50:30 -1205.648317 0.000006 BFGS: 274 08:50:31 -1205.648317 0.000028 BFGS: 275 08:50:32 -1205.648316 0.000049 BFGS: 276 08:50:32 -1205.648316 0.000089 BFGS: 277 08:50:33 -1205.648316 0.000150 BFGS: 278 08:50:34 -1205.648315 0.000251 BFGS: 279 08:50:35 -1205.648315 0.000339 BFGS: 280 08:50:35 -1205.648314 0.000397 BFGS: 281 08:50:36 -1205.648314 0.000439 BFGS: 282 08:50:37 -1205.648314 0.000471 BFGS: 283 08:50:38 -1205.648314 0.000497 BFGS: 284 08:50:38 -1205.648314 0.000518 BFGS: 285 08:50:39 -1205.648313 0.000536 BFGS: 286 08:50:40 -1205.648313 0.000551 BFGS: 287 08:50:40 -1205.648313 0.000565 BFGS: 288 08:50:40 -1205.648313 0.000577 BFGS: 289 08:50:41 -1205.648313 0.000588 BFGS: 290 08:50:42 -1205.648313 0.000597 BFGS: 291 08:50:42 -1205.648313 0.000606 BFGS: 292 08:50:42 -1205.648313 0.000614 BFGS: 293 08:50:43 -1205.648313 0.000621 BFGS: 294 08:50:44 -1205.648313 0.000628 BFGS: 295 08:50:44 -1205.648313 0.000634 BFGS: 296 08:50:45 -1205.648313 0.000640 BFGS: 297 08:50:46 -1205.648313 0.000645 BFGS: 298 08:50:47 -1205.648313 0.000650 BFGS: 299 08:50:47 -1205.648313 0.000654 BFGS: 300 08:50:48 -1205.648313 0.000658 BFGS: 301 08:50:49 -1205.648313 0.000661 BFGS: 302 08:50:50 -1205.648313 0.000665 BFGS: 303 08:50:50 -1205.648313 0.000667 BFGS: 304 08:50:51 -1205.648313 0.000670 BFGS: 305 08:50:51 -1205.648313 0.000672 BFGS: 306 08:50:52 -1205.648313 0.000681 BFGS: 307 08:50:53 -1205.648313 0.000700 BFGS: 308 08:50:53 -1205.648313 0.000719 BFGS: 309 08:50:54 -1205.648313 0.000738 BFGS: 310 08:50:55 -1205.648313 0.000757 BFGS: 311 08:50:55 -1205.648313 0.000776 BFGS: 312 08:50:56 -1205.648313 0.000795 BFGS: 313 08:50:56 -1205.648313 0.000814 BFGS: 314 08:50:57 -1205.648313 0.000832 BFGS: 315 08:50:58 -1205.648313 0.000850 BFGS: 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-1205.648335 0.000050 BFGS: 2138 09:10:30 -1205.648335 0.000049 BFGS: 2139 09:10:30 -1205.648335 0.001308 BFGS: 2140 09:10:31 -1205.648335 0.000036 BFGS: 2141 09:10:32 -1205.648335 0.000030 BFGS: 2142 09:10:32 -1205.648335 0.000026 BFGS: 2143 09:10:33 -1205.648335 0.001305 BFGS: 2144 09:10:33 -1205.648335 0.000026 BFGS: 2145 09:10:34 -1205.648335 0.000026 BFGS: 2146 09:10:35 -1205.648335 0.000026 BFGS: 2147 09:10:36 -1205.648335 0.000027 BFGS: 2148 09:10:36 -1205.648335 0.000031 BFGS: 2149 09:10:37 -1205.648335 0.000035 BFGS: 2150 09:10:37 -1205.648335 0.001307 BFGS: 2151 09:10:38 -1205.648335 0.000032 BFGS: 2152 09:10:39 -1205.648335 0.000030 BFGS: 2153 09:10:40 -1205.648335 0.001306 BFGS: 2154 09:10:41 -1205.648335 0.001306 BFGS: 2155 09:10:41 -1205.648333 0.000549 BFGS: 2156 09:10:42 -1205.648334 0.000250 BFGS: 2157 09:10:43 -1205.648335 0.000028 BFGS: 2158 09:10:44 -1205.648335 0.000028 BFGS: 2159 09:10:44 -1205.648336 0.001532 BFGS: 2160 09:10:45 -1205.648335 0.000027 BFGS: 2161 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-1205.648335 0.000026 BFGS: 9833 11:41:57 -1205.648335 0.000026 BFGS: 9834 11:41:59 -1205.648335 0.000026 BFGS: 9835 11:42:00 -1205.648335 0.000026 BFGS: 9836 11:42:01 -1205.648335 0.000026 BFGS: 9837 11:42:02 -1205.648335 0.000026 BFGS: 9838 11:42:02 -1205.648335 0.000026 BFGS: 9839 11:42:03 -1205.648335 0.000026 BFGS: 9840 11:42:03 -1205.648335 0.000026 BFGS: 9841 11:42:04 -1205.648335 0.000026 BFGS: 9842 11:42:04 -1205.648335 0.000026 BFGS: 9843 11:42:05 -1205.648335 0.000026 BFGS: 9844 11:42:06 -1205.648335 0.000026 BFGS: 9845 11:42:07 -1205.648335 0.000026 BFGS: 9846 11:42:07 -1205.648335 0.000026 BFGS: 9847 11:42:08 -1205.648335 0.000026 BFGS: 9848 11:42:08 -1205.648335 0.000026 BFGS: 9849 11:42:09 -1205.648335 0.000026 BFGS: 9850 11:42:09 -1205.648335 0.000026 BFGS: 9851 11:42:10 -1205.648335 0.000026 BFGS: 9852 11:42:11 -1205.648335 0.000026 BFGS: 9853 11:42:12 -1205.648335 0.000026 BFGS: 9854 11:42:13 -1205.648335 0.000026 BFGS: 9855 11:42:13 -1205.648335 0.000026 BFGS: 9856 11:42:14 -1205.648335 0.000026 BFGS: 9857 11:42:14 -1205.648335 0.000026 BFGS: 9858 11:42:15 -1205.648335 0.000026 BFGS: 9859 11:42:16 -1205.648335 0.000026 BFGS: 9860 11:42:17 -1205.648335 0.000026 BFGS: 9861 11:42:18 -1205.648335 0.000026 BFGS: 9862 11:42:19 -1205.648335 0.000026 BFGS: 9863 11:42:19 -1205.648335 0.000026 BFGS: 9864 11:42:20 -1205.648335 0.000026 BFGS: 9865 11:42:21 -1205.648335 0.000026 BFGS: 9866 11:42:22 -1205.648335 0.000026 BFGS: 9867 11:42:24 -1205.648335 0.000026 BFGS: 9868 11:42:26 -1205.648335 0.000026 BFGS: 9869 11:42:28 -1205.648335 0.000026 BFGS: 9870 11:42:29 -1205.648335 0.000026 BFGS: 9871 11:42:29 -1205.648335 0.000026 BFGS: 9872 11:42:31 -1205.648335 0.000026 BFGS: 9873 11:42:32 -1205.648335 0.000026 BFGS: 9874 11:42:32 -1205.648335 0.000026 BFGS: 9875 11:42:33 -1205.648335 0.000026 BFGS: 9876 11:42:34 -1205.648335 0.000026 BFGS: 9877 11:42:34 -1205.648335 0.000026 BFGS: 9878 11:42:34 -1205.648335 0.000026 BFGS: 9879 11:42:35 -1205.648335 0.000026 BFGS: 9880 11:42:36 -1205.648335 0.001306 BFGS: 9881 11:42:37 -1205.648335 0.000026 BFGS: 9882 11:42:39 -1205.648335 0.000026 BFGS: 9883 11:42:40 -1205.648335 0.000026 BFGS: 9884 11:42:40 -1205.648335 0.000026 BFGS: 9885 11:42:41 -1205.648335 0.000026 BFGS: 9886 11:42:41 -1205.648335 0.000026 BFGS: 9887 11:42:42 -1205.648335 0.000026 BFGS: 9888 11:42:42 -1205.648335 0.000026 BFGS: 9889 11:42:43 -1205.648335 0.000026 BFGS: 9890 11:42:47 -1205.648335 0.000026 BFGS: 9891 11:42:48 -1205.648335 0.000026 BFGS: 9892 11:42:50 -1205.648335 0.000026 BFGS: 9893 11:42:51 -1205.648335 0.000026 BFGS: 9894 11:42:51 -1205.648335 0.000026 BFGS: 9895 11:42:55 -1205.648335 0.000026 BFGS: 9896 11:42:56 -1205.648335 0.000026 BFGS: 9897 11:42:56 -1205.648335 0.000026 BFGS: 9898 11:42:57 -1205.648335 0.000026 BFGS: 9899 11:42:58 -1205.648335 0.000026 BFGS: 9900 11:42:59 -1205.648335 0.000026 BFGS: 9901 11:43:00 -1205.648335 0.000026 BFGS: 9902 11:43:01 -1205.648335 0.000026 BFGS: 9903 11:43:01 -1205.648335 0.000026 BFGS: 9904 11:43:02 -1205.648335 0.000026 BFGS: 9905 11:43:03 -1205.648335 0.000026 BFGS: 9906 11:43:04 -1205.648335 0.000026 BFGS: 9907 11:43:05 -1205.648335 0.000026 BFGS: 9908 11:43:06 -1205.648335 0.000026 BFGS: 9909 11:43:07 -1205.648335 0.000026 BFGS: 9910 11:43:07 -1205.648335 0.000026 BFGS: 9911 11:43:07 -1205.648335 0.000026 BFGS: 9912 11:43:08 -1205.648335 0.000026 BFGS: 9913 11:43:09 -1205.648335 0.000026 BFGS: 9914 11:43:09 -1205.648335 0.000026 BFGS: 9915 11:43:11 -1205.648335 0.000026 BFGS: 9916 11:43:11 -1205.648335 0.000026 BFGS: 9917 11:43:11 -1205.648335 0.000026 BFGS: 9918 11:43:12 -1205.648335 0.000026 BFGS: 9919 11:43:12 -1205.648335 0.000026 BFGS: 9920 11:43:13 -1205.648335 0.000026 BFGS: 9921 11:43:13 -1205.648335 0.000026 BFGS: 9922 11:43:14 -1205.648335 0.000026 BFGS: 9923 11:43:15 -1205.648335 0.000026 BFGS: 9924 11:43:15 -1205.648335 0.000026 BFGS: 9925 11:43:16 -1205.648335 0.000026 BFGS: 9926 11:43:16 -1205.648335 0.000026 BFGS: 9927 11:43:17 -1205.648335 0.000026 BFGS: 9928 11:43:19 -1205.648335 0.000026 BFGS: 9929 11:43:21 -1205.648335 0.000026 BFGS: 9930 11:43:25 -1205.648335 0.000026 BFGS: 9931 11:43:26 -1205.648335 0.000026 BFGS: 9932 11:43:27 -1205.648335 0.001306 BFGS: 9933 11:43:29 -1205.648335 0.000026 BFGS: 9934 11:43:30 -1205.648335 0.000026 BFGS: 9935 11:43:32 -1205.648335 0.000026 BFGS: 9936 11:43:33 -1205.648335 0.000026 BFGS: 9937 11:43:34 -1205.648335 0.000026 BFGS: 9938 11:43:34 -1205.648335 0.000026 BFGS: 9939 11:43:36 -1205.648335 0.000026 BFGS: 9940 11:43:37 -1205.648335 0.000026 BFGS: 9941 11:43:39 -1205.648335 0.000026 BFGS: 9942 11:43:41 -1205.648335 0.000026 BFGS: 9943 11:43:43 -1205.648335 0.000026 BFGS: 9944 11:43:43 -1205.648335 0.000026 BFGS: 9945 11:43:46 -1205.648335 0.000026 BFGS: 9946 11:43:47 -1205.648335 0.000026 BFGS: 9947 11:43:49 -1205.648335 0.000026 BFGS: 9948 11:43:50 -1205.648335 0.000026 BFGS: 9949 11:43:53 -1205.648335 0.000026 BFGS: 9950 11:43:56 -1205.648335 0.000026 BFGS: 9951 11:43:58 -1205.648335 0.000026 BFGS: 9952 11:44:00 -1205.648335 0.000026 BFGS: 9953 11:44:02 -1205.648335 0.000026 BFGS: 9954 11:44:06 -1205.648335 0.000026 BFGS: 9955 11:44:14 -1205.648335 0.000026 BFGS: 9956 11:44:17 -1205.648335 0.000026 BFGS: 9957 11:44:20 -1205.648335 0.000026 BFGS: 9958 11:44:22 -1205.648335 0.000026 BFGS: 9959 11:44:24 -1205.648335 0.000026 BFGS: 9960 11:44:27 -1205.648335 0.000026 BFGS: 9961 11:44:28 -1205.648335 0.000026 BFGS: 9962 11:44:28 -1205.648335 0.000026 BFGS: 9963 11:44:29 -1205.648335 0.000026 BFGS: 9964 11:44:29 -1205.648335 0.000026 BFGS: 9965 11:44:30 -1205.648335 0.000026 BFGS: 9966 11:44:30 -1205.648335 0.000026 BFGS: 9967 11:44:30 -1205.648335 0.000026 BFGS: 9968 11:44:30 -1205.648335 0.000026 BFGS: 9969 11:44:31 -1205.648335 0.000026 BFGS: 9970 11:44:31 -1205.648335 0.000026 BFGS: 9971 11:44:32 -1205.648335 0.000026 BFGS: 9972 11:44:33 -1205.648335 0.000026 BFGS: 9973 11:44:34 -1205.648335 0.000026 BFGS: 9974 11:44:35 -1205.648335 0.000026 BFGS: 9975 11:44:36 -1205.648335 0.000026 BFGS: 9976 11:44:37 -1205.648335 0.000026 BFGS: 9977 11:44:37 -1205.648335 0.000026 BFGS: 9978 11:44:38 -1205.648335 0.000026 BFGS: 9979 11:44:38 -1205.648335 0.000026 BFGS: 9980 11:44:39 -1205.648335 0.000026 BFGS: 9981 11:44:40 -1205.648335 0.000026 BFGS: 9982 11:44:41 -1205.648335 0.000026 BFGS: 9983 11:44:44 -1205.648335 0.000026 BFGS: 9984 11:44:44 -1205.648335 0.001306 BFGS: 9985 11:44:45 -1205.648335 0.000026 BFGS: 9986 11:44:45 -1205.648335 0.000026 BFGS: 9987 11:44:47 -1205.648335 0.000026 BFGS: 9988 11:44:48 -1205.648335 0.000026 BFGS: 9989 11:44:48 -1205.648335 0.000026 BFGS: 9990 11:44:49 -1205.648335 0.000026 BFGS: 9991 11:44:50 -1205.648335 0.000026 BFGS: 9992 11:44:52 -1205.648335 0.000026 BFGS: 9993 11:44:54 -1205.648335 0.000026 BFGS: 9994 11:44:54 -1205.648335 0.000026 BFGS: 9995 11:44:55 -1205.648335 0.000026 BFGS: 9996 11:44:57 -1205.648335 0.000026 BFGS: 9997 11:45:00 -1205.648335 0.000026 BFGS: 9998 11:45:02 -1205.648335 0.000026 BFGS: 9999 11:45:02 -1205.648335 0.000026 BFGS: 10000 11:45:03 -1205.648335 0.000026 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.439962642386661e-05 eV/Angstrom Maximum stress component: 1.5698775938075995e-06 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'] basis = [[9.88755116e-02 9.01124488e-01 1.52390188e-01] [9.88755116e-02 1.97751023e-01 1.52390188e-01] [8.02248977e-01 9.01124488e-01 1.52390188e-01] [9.01124488e-01 9.88755116e-02 8.47609812e-01] [1.97751023e-01 9.88755116e-02 8.47609812e-01] [9.01124488e-01 8.02248977e-01 8.47609812e-01] [7.65542178e-01 2.34457822e-01 4.85723522e-01] [7.65542178e-01 5.31084357e-01 4.85723522e-01] [4.68915643e-01 2.34457822e-01 4.85723522e-01] [5.67791155e-01 4.32208845e-01 1.80943145e-01] [8.64417690e-01 4.32208845e-01 1.80943145e-01] [5.67791155e-01 1.35582310e-01 1.80943145e-01] [4.32208845e-01 5.67791155e-01 8.19056855e-01] [4.32208845e-01 8.64417690e-01 8.19056855e-01] [1.35582310e-01 5.67791155e-01 8.19056855e-01] [2.34457822e-01 7.65542178e-01 5.14276478e-01] [5.31084357e-01 7.65542178e-01 5.14276478e-01] [2.34457822e-01 4.68915643e-01 5.14276478e-01] [1.50767312e-01 8.49232688e-01 1.23362274e-01] [1.50767312e-01 3.01534623e-01 1.23362274e-01] [6.98465377e-01 8.49232688e-01 1.23362274e-01] [8.49232688e-01 1.50767312e-01 8.76637726e-01] [3.01534623e-01 1.50767312e-01 8.76637726e-01] [8.49232688e-01 6.98465377e-01 8.76637726e-01] [8.17433978e-01 1.82566022e-01 4.56695607e-01] [8.17433978e-01 6.34867957e-01 4.56695607e-01] [3.65132043e-01 1.82566022e-01 4.56695607e-01] [5.15899355e-01 4.84100645e-01 2.09971060e-01] [9.68201290e-01 4.84100645e-01 2.09971060e-01] [5.15899355e-01 3.17987099e-02 2.09971060e-01] [4.84100645e-01 5.15899355e-01 7.90028940e-01] [4.84100645e-01 9.68201290e-01 7.90028940e-01] [3.17987099e-02 5.15899355e-01 7.90028940e-01] [1.82566022e-01 8.17433978e-01 5.43304393e-01] [6.34867957e-01 8.17433978e-01 5.43304393e-01] [1.82566022e-01 3.65132043e-01 5.43304393e-01] [6.98077132e-01 1.32666436e-01 1.59149268e-01] [8.67333564e-01 5.65410696e-01 1.59149268e-01] [4.34589304e-01 3.01922868e-01 1.59149268e-01] [1.32666436e-01 6.98077132e-01 8.40850732e-01] [5.65410696e-01 8.67333564e-01 8.40850732e-01] [3.01922868e-01 4.34589304e-01 8.40850732e-01] [3.64743799e-01 4.65999770e-01 4.92482601e-01] [5.34000230e-01 8.98744029e-01 4.92482601e-01] [1.01255971e-01 6.35256201e-01 4.92482601e-01] [7.99333103e-01 3.14104655e-02 1.74184066e-01] [2.32077362e-01 2.00666897e-01 1.74184066e-01] [9.68589534e-01 7.67922638e-01 1.74184066e-01] [3.14104655e-02 7.99333103e-01 8.25815934e-01] [2.00666897e-01 2.32077362e-01 8.25815934e-01] [7.67922638e-01 9.68589534e-01 8.25815934e-01] [4.65999770e-01 3.64743799e-01 5.07517399e-01] [8.98744029e-01 5.34000230e-01 5.07517399e-01] [6.35256201e-01 1.01255971e-01 5.07517399e-01] [3.01922868e-01 8.67333564e-01 8.40850732e-01] [1.32666436e-01 4.34589304e-01 8.40850732e-01] [5.65410696e-01 6.98077132e-01 8.40850732e-01] [8.67333564e-01 3.01922868e-01 1.59149268e-01] [4.34589304e-01 1.32666436e-01 1.59149268e-01] [6.98077132e-01 5.65410696e-01 1.59149268e-01] [9.68589534e-01 2.00666897e-01 1.74184066e-01] [7.99333103e-01 7.67922638e-01 1.74184066e-01] [2.32077362e-01 3.14104655e-02 1.74184066e-01] [5.34000230e-01 6.35256201e-01 4.92482601e-01] [1.01255971e-01 4.65999770e-01 4.92482601e-01] [3.64743799e-01 8.98744029e-01 4.92482601e-01] [6.35256201e-01 5.34000230e-01 5.07517399e-01] [4.65999770e-01 1.01255971e-01 5.07517399e-01] [8.98744029e-01 3.64743799e-01 5.07517399e-01] [2.00666897e-01 9.68589534e-01 8.25815934e-01] [7.67922638e-01 7.99333103e-01 8.25815934e-01] [3.14104655e-02 2.32077362e-01 8.25815934e-01] [6.16029188e-01 7.44509988e-02 1.25600079e-01] [9.25549001e-01 5.41578189e-01 1.25600079e-01] [4.58421811e-01 3.83970812e-01 1.25600079e-01] [7.44509988e-02 6.16029188e-01 8.74399921e-01] [5.41578189e-01 9.25549001e-01 8.74399921e-01] [3.83970812e-01 4.58421811e-01 8.74399921e-01] [2.82695855e-01 4.07784332e-01 4.58933412e-01] [5.92215668e-01 8.74911523e-01 4.58933412e-01] [1.25088477e-01 7.17304145e-01 4.58933412e-01] [7.41117665e-01 9.49362521e-01 2.07733254e-01] [2.08244856e-01 2.58882335e-01 2.07733254e-01] [5.06374787e-02 7.91755144e-01 2.07733254e-01] [9.49362521e-01 7.41117665e-01 7.92266746e-01] [2.58882335e-01 2.08244856e-01 7.92266746e-01] [7.91755144e-01 5.06374787e-02 7.92266746e-01] [4.07784332e-01 2.82695855e-01 5.41066588e-01] [8.74911523e-01 5.92215668e-01 5.41066588e-01] [7.17304145e-01 1.25088477e-01 5.41066588e-01] [3.83970812e-01 9.25549001e-01 8.74399921e-01] [7.44509988e-02 4.58421811e-01 8.74399921e-01] [5.41578189e-01 6.16029188e-01 8.74399921e-01] [9.25549001e-01 3.83970812e-01 1.25600079e-01] [4.58421811e-01 7.44509988e-02 1.25600079e-01] [6.16029188e-01 5.41578189e-01 1.25600079e-01] [5.06374787e-02 2.58882335e-01 2.07733254e-01] [7.41117665e-01 7.91755144e-01 2.07733254e-01] [2.08244856e-01 9.49362521e-01 2.07733254e-01] [5.92215668e-01 7.17304145e-01 4.58933412e-01] [1.25088477e-01 4.07784332e-01 4.58933412e-01] [2.82695855e-01 8.74911523e-01 4.58933412e-01] [7.17304145e-01 5.92215668e-01 5.41066588e-01] [4.07784332e-01 1.25088477e-01 5.41066588e-01] [8.74911523e-01 2.82695855e-01 5.41066588e-01] [2.58882335e-01 5.06374787e-02 7.92266746e-01] [7.91755144e-01 7.41117665e-01 7.92266746e-01] [9.49362521e-01 2.08244856e-01 7.92266746e-01] [6.18470631e-01 6.83273930e-01 1.09889475e-01] [3.16726070e-01 9.35196700e-01 1.09889475e-01] [6.48032998e-02 3.81529369e-01 1.09889475e-01] [6.83273930e-01 6.18470631e-01 8.90110525e-01] [9.35196700e-01 3.16726070e-01 8.90110525e-01] [3.81529369e-01 6.48032998e-02 8.90110525e-01] [2.85137297e-01 1.66072638e-02 4.43222808e-01] [9.83392736e-01 2.68530034e-01 4.43222808e-01] [7.31469966e-01 7.14862703e-01 4.43222808e-01] [3.49940597e-01 9.51803964e-01 2.23443859e-01] [6.01863367e-01 6.50059403e-01 2.23443859e-01] [4.81960360e-02 3.98136633e-01 2.23443859e-01] [9.51803964e-01 3.49940597e-01 7.76556141e-01] [6.50059403e-01 6.01863367e-01 7.76556141e-01] [3.98136633e-01 4.81960360e-02 7.76556141e-01] [1.66072638e-02 2.85137297e-01 5.56777192e-01] [2.68530034e-01 9.83392736e-01 5.56777192e-01] [7.14862703e-01 7.31469966e-01 5.56777192e-01] [3.81529369e-01 3.16726070e-01 8.90110525e-01] [6.83273930e-01 6.48032998e-02 8.90110525e-01] [9.35196700e-01 6.18470631e-01 8.90110525e-01] [3.16726070e-01 3.81529369e-01 1.09889475e-01] [6.48032998e-02 6.83273930e-01 1.09889475e-01] [6.18470631e-01 9.35196700e-01 1.09889475e-01] [4.81960360e-02 6.50059403e-01 2.23443859e-01] [3.49940597e-01 3.98136633e-01 2.23443859e-01] [6.01863367e-01 9.51803964e-01 2.23443859e-01] [9.83392736e-01 7.14862703e-01 4.43222808e-01] [7.31469966e-01 1.66072638e-02 4.43222808e-01] [2.85137297e-01 2.68530034e-01 4.43222808e-01] [7.14862703e-01 9.83392736e-01 5.56777192e-01] [1.66072638e-02 7.31469966e-01 5.56777192e-01] [2.68530034e-01 2.85137297e-01 5.56777192e-01] [6.50059403e-01 4.81960360e-02 7.76556141e-01] [3.98136633e-01 3.49940597e-01 7.76556141e-01] [9.51803964e-01 6.01863367e-01 7.76556141e-01] [4.90529711e-01 8.24341019e-01 8.65216925e-02] [1.75658981e-01 6.66188692e-01 8.65216925e-02] [3.33811308e-01 5.09470289e-01 8.65216925e-02] [8.24341019e-01 4.90529711e-01 9.13478308e-01] [6.66188692e-01 1.75658981e-01 9.13478308e-01] [5.09470289e-01 3.33811308e-01 9.13478308e-01] [1.57196378e-01 1.57674352e-01 4.19855026e-01] [8.42325648e-01 9.99522026e-01 4.19855026e-01] [4.77974497e-04 8.42803622e-01 4.19855026e-01] [4.91007686e-01 8.23863045e-01 2.46811641e-01] [3.32855359e-01 5.08992314e-01 2.46811641e-01] [1.76136955e-01 6.67144641e-01 2.46811641e-01] [8.23863045e-01 4.91007686e-01 7.53188359e-01] [5.08992314e-01 3.32855359e-01 7.53188359e-01] [6.67144641e-01 1.76136955e-01 7.53188359e-01] [1.57674352e-01 1.57196378e-01 5.80144974e-01] [9.99522026e-01 8.42325648e-01 5.80144974e-01] [8.42803622e-01 4.77974497e-04 5.80144974e-01] [5.09470289e-01 1.75658981e-01 9.13478308e-01] [8.24341019e-01 3.33811308e-01 9.13478308e-01] [6.66188692e-01 4.90529711e-01 9.13478308e-01] [1.75658981e-01 5.09470289e-01 8.65216925e-02] [3.33811308e-01 8.24341019e-01 8.65216925e-02] [4.90529711e-01 6.66188692e-01 8.65216925e-02] [1.76136955e-01 5.08992314e-01 2.46811641e-01] [4.91007686e-01 6.67144641e-01 2.46811641e-01] [3.32855359e-01 8.23863045e-01 2.46811641e-01] [8.42325648e-01 8.42803622e-01 4.19855026e-01] [4.77974497e-04 1.57674352e-01 4.19855026e-01] [1.57196378e-01 9.99522026e-01 4.19855026e-01] [8.42803622e-01 8.42325648e-01 5.80144974e-01] [1.57674352e-01 4.77974497e-04 5.80144974e-01] [9.99522026e-01 1.57196378e-01 5.80144974e-01] [5.08992314e-01 1.76136955e-01 7.53188359e-01] [6.67144641e-01 4.91007686e-01 7.53188359e-01] [8.23863045e-01 3.32855359e-01 7.53188359e-01]] cellpar = Cell([[9.404382796042405, -8.313129007270617e-18, 2.8270507800003743e-36], [-4.702191398021203, 8.144434408286052, 4.182707589028042e-36], [2.7804699900765813e-37, 9.853035531321778e-36, 40.13842018420704]]) forces = [[ 1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [ 4.51807448e-19 1.91716859e-05 -9.80820890e-06] [-1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [-1.66031671e-05 9.58584297e-06 9.80820890e-06] [ 1.66031671e-05 9.58584297e-06 9.80820890e-06] [-5.09049676e-19 -1.91716859e-05 9.80820890e-06] [ 1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [ 3.95526162e-19 1.91716859e-05 -9.80820890e-06] [-1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [-1.66031671e-05 9.58584297e-06 9.80820890e-06] [ 1.66031671e-05 9.58584297e-06 9.80820890e-06] [ 2.41341393e-19 -1.91716859e-05 9.80820890e-06] [ 1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [ 5.53504150e-19 1.91716859e-05 -9.80820890e-06] [-1.66031671e-05 -9.58584297e-06 -9.80820890e-06] [-1.66031671e-05 9.58584297e-06 9.80820890e-06] [ 1.66031671e-05 9.58584297e-06 9.80820890e-06] [-7.36431618e-19 -1.91716859e-05 9.80820890e-06] [ 2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [ 1.89852674e-20 2.42773009e-06 -1.53417083e-06] [-2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [-2.10247593e-06 1.21386504e-06 1.53417083e-06] [ 2.10247593e-06 1.21386504e-06 1.53417083e-06] [-3.38939754e-20 -2.42773009e-06 1.53417083e-06] [ 2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [ 3.57772315e-20 2.42773009e-06 -1.53417083e-06] [-2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [-2.10247593e-06 1.21386504e-06 1.53417083e-06] [ 2.10247593e-06 1.21386504e-06 1.53417083e-06] [-2.01847744e-22 -2.42773009e-06 1.53417083e-06] [ 2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [ 1.77552134e-20 2.42773009e-06 -1.53417083e-06] [-2.10247593e-06 -1.21386504e-06 -1.53417083e-06] [-2.10247593e-06 1.21386504e-06 1.53417083e-06] [ 2.10247593e-06 1.21386504e-06 1.53417083e-06] [-1.77777814e-20 -2.42773009e-06 1.53417083e-06] [ 1.66862764e-05 1.85404356e-05 1.76156702e-06] [-2.43996264e-05 5.18052147e-06 1.76156702e-06] [ 7.71335001e-06 -2.37209571e-05 1.76156702e-06] [ 7.71335001e-06 2.37209571e-05 -1.76156702e-06] [ 1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [-2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [ 1.66862764e-05 1.85404356e-05 1.76156702e-06] [-2.43996264e-05 5.18052147e-06 1.76156702e-06] [ 7.71335001e-06 -2.37209571e-05 1.76156702e-06] [ 7.71335001e-06 2.37209571e-05 -1.76156702e-06] [ 1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [-2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [ 1.66862764e-05 1.85404356e-05 1.76156702e-06] [-2.43996264e-05 5.18052147e-06 1.76156702e-06] [ 7.71335001e-06 -2.37209571e-05 1.76156702e-06] [ 7.71335001e-06 2.37209571e-05 -1.76156702e-06] [ 1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [-2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [-1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [ 2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [-7.71335001e-06 2.37209571e-05 -1.76156702e-06] [-7.71335001e-06 -2.37209571e-05 1.76156702e-06] [-1.66862764e-05 1.85404356e-05 1.76156702e-06] [ 2.43996264e-05 5.18052147e-06 1.76156702e-06] [-1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [ 2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [-7.71335001e-06 2.37209571e-05 -1.76156702e-06] [-7.71335001e-06 -2.37209571e-05 1.76156702e-06] [-1.66862764e-05 1.85404356e-05 1.76156702e-06] [ 2.43996264e-05 5.18052147e-06 1.76156702e-06] [-1.66862764e-05 -1.85404356e-05 -1.76156702e-06] [ 2.43996264e-05 -5.18052147e-06 -1.76156702e-06] [-7.71335001e-06 2.37209571e-05 -1.76156702e-06] [-7.71335001e-06 -2.37209571e-05 1.76156702e-06] [-1.66862764e-05 1.85404356e-05 1.76156702e-06] [ 2.43996264e-05 5.18052147e-06 1.76156702e-06] [-8.45335815e-06 -1.16980899e-05 1.14980754e-05] [ 1.43575221e-05 -1.47177793e-06 1.14980754e-05] [-5.90416399e-06 1.31698679e-05 1.14980754e-05] [-5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [-8.45335815e-06 1.16980899e-05 -1.14980754e-05] [ 1.43575221e-05 1.47177793e-06 -1.14980754e-05] [-8.45335815e-06 -1.16980899e-05 1.14980754e-05] [ 1.43575221e-05 -1.47177793e-06 1.14980754e-05] [-5.90416399e-06 1.31698679e-05 1.14980754e-05] [-5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [-8.45335815e-06 1.16980899e-05 -1.14980754e-05] [ 1.43575221e-05 1.47177793e-06 -1.14980754e-05] [-8.45335815e-06 -1.16980899e-05 1.14980754e-05] [ 1.43575221e-05 -1.47177793e-06 1.14980754e-05] [-5.90416399e-06 1.31698679e-05 1.14980754e-05] [-5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [-8.45335815e-06 1.16980899e-05 -1.14980754e-05] [ 1.43575221e-05 1.47177793e-06 -1.14980754e-05] [ 8.45335815e-06 1.16980899e-05 -1.14980754e-05] [-1.43575221e-05 1.47177793e-06 -1.14980754e-05] [ 5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [ 5.90416399e-06 1.31698679e-05 1.14980754e-05] [ 8.45335815e-06 -1.16980899e-05 1.14980754e-05] [-1.43575221e-05 -1.47177793e-06 1.14980754e-05] [ 8.45335815e-06 1.16980899e-05 -1.14980754e-05] [-1.43575221e-05 1.47177793e-06 -1.14980754e-05] [ 5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [ 5.90416399e-06 1.31698679e-05 1.14980754e-05] [ 8.45335815e-06 -1.16980899e-05 1.14980754e-05] [-1.43575221e-05 -1.47177793e-06 1.14980754e-05] [ 8.45335815e-06 1.16980899e-05 -1.14980754e-05] [-1.43575221e-05 1.47177793e-06 -1.14980754e-05] [ 5.90416399e-06 -1.31698679e-05 -1.14980754e-05] [ 5.90416399e-06 1.31698679e-05 1.14980754e-05] [ 8.45335815e-06 -1.16980899e-05 1.14980754e-05] [-1.43575221e-05 -1.47177793e-06 1.14980754e-05] [ 9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [ 8.03446712e-06 1.52420375e-05 -5.95374592e-06] [-1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 9.18275814e-06 1.45790714e-05 5.95374592e-06] [ 8.03446712e-06 -1.52420375e-05 5.95374592e-06] [ 9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [ 8.03446712e-06 1.52420375e-05 -5.95374592e-06] [-1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 9.18275814e-06 1.45790714e-05 5.95374592e-06] [ 8.03446712e-06 -1.52420375e-05 5.95374592e-06] [ 9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [ 8.03446712e-06 1.52420375e-05 -5.95374592e-06] [-1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 9.18275814e-06 1.45790714e-05 5.95374592e-06] [ 8.03446712e-06 -1.52420375e-05 5.95374592e-06] [-9.18275814e-06 1.45790714e-05 5.95374592e-06] [-8.03446712e-06 -1.52420375e-05 5.95374592e-06] [ 1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [-8.03446712e-06 1.52420375e-05 -5.95374592e-06] [-9.18275814e-06 1.45790714e-05 5.95374592e-06] [-8.03446712e-06 -1.52420375e-05 5.95374592e-06] [ 1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [-8.03446712e-06 1.52420375e-05 -5.95374592e-06] [-9.18275814e-06 1.45790714e-05 5.95374592e-06] [-8.03446712e-06 -1.52420375e-05 5.95374592e-06] [ 1.72172253e-05 6.62966130e-07 5.95374592e-06] [ 1.72172253e-05 -6.62966130e-07 -5.95374592e-06] [-9.18275814e-06 -1.45790714e-05 -5.95374592e-06] [-8.03446712e-06 1.52420375e-05 -5.95374592e-06] [ 6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [ 3.52284516e-06 2.82213266e-06 -5.20313331e-06] [-4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 6.82616001e-07 4.46193973e-06 5.20313331e-06] [ 3.52284516e-06 -2.82213266e-06 5.20313331e-06] [ 6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [ 3.52284516e-06 2.82213266e-06 -5.20313331e-06] [-4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 6.82616001e-07 4.46193973e-06 5.20313331e-06] [ 3.52284516e-06 -2.82213266e-06 5.20313331e-06] [ 6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [ 3.52284516e-06 2.82213266e-06 -5.20313331e-06] [-4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 6.82616001e-07 4.46193973e-06 5.20313331e-06] [ 3.52284516e-06 -2.82213266e-06 5.20313331e-06] [-6.82616001e-07 4.46193973e-06 5.20313331e-06] [-3.52284516e-06 -2.82213266e-06 5.20313331e-06] [ 4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [-3.52284516e-06 2.82213266e-06 -5.20313331e-06] [-6.82616001e-07 4.46193973e-06 5.20313331e-06] [-3.52284516e-06 -2.82213266e-06 5.20313331e-06] [ 4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [-3.52284516e-06 2.82213266e-06 -5.20313331e-06] [-6.82616001e-07 4.46193973e-06 5.20313331e-06] [-3.52284516e-06 -2.82213266e-06 5.20313331e-06] [ 4.20546116e-06 -1.63980707e-06 5.20313331e-06] [ 4.20546116e-06 1.63980707e-06 -5.20313331e-06] [-6.82616001e-07 -4.46193973e-06 -5.20313331e-06] [-3.52284516e-06 2.82213266e-06 -5.20313331e-06]] stress = [ 4.84732259e-07 4.84732259e-07 1.56987759e-06 -1.00639960e-41 -3.54665701e-42 -6.57143432e-23] energy per atom = -6.698046305803832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0