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_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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 17:28:42 -1893.674424 8.9481 BFGS: 1 17:28:44 -1969.494408 6.9731 BFGS: 2 17:28:47 -1967.535985 3.0401 BFGS: 3 17:28:49 -1974.689368 3.0485 BFGS: 4 17:28:51 -1938.562017 9.6893 BFGS: 5 17:28:53 -1981.347516 2.9097 BFGS: 6 17:28:54 -1977.803584 6.5250 BFGS: 7 17:28:56 -1973.736284 6.7452 BFGS: 8 17:28:58 -1974.587895 5.5758 BFGS: 9 17:29:00 -1966.489407 5.3243 BFGS: 10 17:29:02 -1980.664649 3.1547 BFGS: 11 17:29:04 -1934.871347 11.6879 BFGS: 12 17:29:06 -1980.017082 4.2672 BFGS: 13 17:29:07 -1965.792031 6.0269 BFGS: 14 17:29:08 -1980.180241 4.1228 BFGS: 15 17:29:09 -1961.431515 6.0559 BFGS: 16 17:29:10 -1979.487508 4.3386 BFGS: 17 17:29:12 -1966.455046 5.6389 BFGS: 18 17:29:13 -1980.116280 4.1913 BFGS: 19 17:29:14 -1965.479308 5.4757 BFGS: 20 17:29:15 -1979.860037 4.1666 BFGS: 21 17:29:15 -1968.444747 5.1290 BFGS: 22 17:29:16 -1980.295999 4.1129 BFGS: 23 17:29:17 -1967.344848 5.1629 BFGS: 24 17:29:18 -1980.117496 4.0490 BFGS: 25 17:29:19 -1969.489126 4.8477 BFGS: 26 17:29:20 -1980.419404 4.0490 BFGS: 27 17:29:21 -1968.466489 4.9813 BFGS: 28 17:29:21 -1980.327075 3.9498 BFGS: 29 17:29:22 -1970.173932 4.6625 BFGS: 30 17:29:22 -1980.521251 3.9887 BFGS: 31 17:29:23 -1969.260416 4.8602 BFGS: 32 17:29:24 -1980.505848 3.8593 BFGS: 33 17:29:24 -1970.692249 4.5291 BFGS: 34 17:29:25 -1980.618702 3.9232 BFGS: 35 17:29:26 -1969.886055 4.7733 BFGS: 36 17:29:26 -1980.668343 3.7688 BFGS: 37 17:29:27 -1971.130654 4.4278 BFGS: 38 17:29:28 -1980.720413 3.8449 BFGS: 39 17:29:28 -1970.426063 4.7083 BFGS: 40 17:29:29 -1980.827868 3.6685 BFGS: 41 17:29:30 -1971.536862 4.3500 BFGS: 42 17:29:31 -1980.833254 3.7427 BFGS: 43 17:29:32 -1970.933457 4.6595 BFGS: 44 17:29:32 -1980.997475 3.5450 BFGS: 45 17:29:33 -1971.945087 4.2950 BFGS: 46 17:29:34 -1980.965117 3.5970 BFGS: 47 17:29:35 -1971.450770 4.6249 BFGS: 48 17:29:37 -1981.191444 3.3751 BFGS: 49 17:29:38 -1972.388154 4.2715 BFGS: 50 17:29:39 -1981.125228 3.3690 BFGS: 51 17:29:40 -1972.020102 4.6059 BFGS: 52 17:29:41 -1981.424922 3.1144 BFGS: 53 17:29:43 -1972.906233 4.3067 BFGS: 54 17:29:44 -1981.317259 2.9831 BFGS: 55 17:29:45 -1972.682752 4.6026 BFGS: 56 17:29:46 -1981.700740 2.9517 BFGS: 57 17:29:48 -1973.552187 4.4530 BFGS: 58 17:29:50 -1981.503484 2.7301 BFGS: 59 17:29:51 -1973.432563 4.5618 BFGS: 60 17:29:52 -1981.955095 3.0240 BFGS: 61 17:29:53 -1974.355576 4.6323 BFGS: 62 17:29:54 -1981.544725 2.6514 BFGS: 63 17:29:55 -1974.104247 4.1747 BFGS: 64 17:29:56 -1982.076234 3.0945 BFGS: 65 17:29:57 -1975.145836 4.2235 BFGS: 66 17:29:58 -1981.392569 2.5717 BFGS: 67 17:29:59 -1974.622188 3.3835 BFGS: 68 17:30:01 -1982.194483 3.0808 BFGS: 69 17:30:02 -1975.594917 3.7350 BFGS: 70 17:30:03 -1981.238852 2.5179 BFGS: 71 17:30:05 -1975.137623 3.3754 BFGS: 72 17:30:06 -1982.383641 2.9740 BFGS: 73 17:30:07 -1975.807949 3.7616 BFGS: 74 17:30:09 -1981.181807 2.4963 BFGS: 75 17:30:10 -1975.693605 3.4731 BFGS: 76 17:30:12 -1982.547129 2.8354 BFGS: 77 17:30:13 -1976.055412 3.7218 BFGS: 78 17:30:13 -1981.213302 2.4964 BFGS: 79 17:30:15 -1976.203899 3.4747 BFGS: 80 17:30:16 -1982.635867 2.7396 BFGS: 81 17:30:17 -1976.391516 3.6346 BFGS: 82 17:30:18 -1981.277529 2.5054 BFGS: 83 17:30:20 -1976.647078 3.4299 BFGS: 84 17:30:21 -1982.687671 2.6747 BFGS: 85 17:30:22 -1976.738703 3.5326 BFGS: 86 17:30:23 -1981.345900 2.5172 BFGS: 87 17:30:25 -1977.025879 3.3734 BFGS: 88 17:30:26 -1982.726150 2.6211 BFGS: 89 17:30:27 -1977.054419 3.4334 BFGS: 90 17:30:28 -1981.412435 2.5302 BFGS: 91 17:30:29 -1977.345350 3.3184 BFGS: 92 17:30:30 -1982.755664 2.5767 BFGS: 93 17:30:31 -1977.333688 3.3418 BFGS: 94 17:30:32 -1981.474480 2.5433 BFGS: 95 17:30:33 -1977.616004 3.2684 BFGS: 96 17:30:34 -1982.779630 2.5383 BFGS: 97 17:30:35 -1977.577560 3.2593 BFGS: 98 17:30:36 -1981.531814 2.5560 BFGS: 99 17:30:38 -1977.846866 3.2238 BFGS: 100 17:30:39 -1982.799406 2.5051 BFGS: 101 17:30:41 -1977.790623 3.1857 BFGS: 102 17:30:42 -1981.584571 2.5680 BFGS: 103 17:30:44 -1978.045625 3.1838 BFGS: 104 17:30:45 -1982.816075 2.4759 BFGS: 105 17:30:47 -1977.977326 3.1202 BFGS: 106 17:30:48 -1981.633186 2.5793 BFGS: 107 17:30:49 -1978.218231 3.1477 BFGS: 108 17:30:51 -1982.830269 2.4503 BFGS: 109 17:30:52 -1978.141823 3.0619 BFGS: 110 17:30:54 -1981.678077 2.5896 BFGS: 111 17:30:55 -1978.369375 3.1156 BFGS: 112 17:30:56 -1982.842480 2.4276 BFGS: 113 17:30:58 -1978.287568 3.0099 BFGS: 114 17:30:59 -1981.719660 2.5991 BFGS: 115 17:31:00 -1978.502699 3.1036 BFGS: 116 17:31:01 -1982.853050 2.4076 BFGS: 117 17:31:02 -1978.417445 2.9635 BFGS: 118 17:31:03 -1981.758296 2.6078 BFGS: 119 17:31:03 -1978.621065 3.0931 BFGS: 120 17:31:04 -1982.862228 2.3900 BFGS: 121 17:31:05 -1978.533805 2.9219 BFGS: 122 17:31:05 -1981.794306 2.6157 BFGS: 123 17:31:05 -1978.726713 3.0840 BFGS: 124 17:31:06 -1982.870174 2.3745 BFGS: 125 17:31:07 -1978.638562 2.8847 BFGS: 126 17:31:08 -1981.827968 2.6228 BFGS: 127 17:31:09 -1978.821324 3.0764 BFGS: 128 17:31:10 -1982.876902 2.3615 BFGS: 129 17:31:11 -1978.733238 2.8512 BFGS: 130 17:31:12 -1981.859530 2.6292 BFGS: 131 17:31:14 -1978.905538 3.0714 BFGS: 132 17:31:15 -1982.881723 2.3529 BFGS: 133 17:31:16 -1978.818783 2.8216 BFGS: 134 17:31:17 -1981.889302 2.6348 BFGS: 135 17:31:19 -1978.931452 3.0651 BFGS: 136 17:31:20 -1982.870840 2.3716 BFGS: 137 17:31:21 -1978.877548 2.8033 BFGS: 138 17:31:22 -1981.898028 2.6358 BFGS: 139 17:31:23 -1978.946508 3.0609 BFGS: 140 17:31:24 -1982.870611 2.3725 BFGS: 141 17:31:25 -1978.895229 2.8002 BFGS: 142 17:31:27 -1981.901976 2.6358 BFGS: 143 17:31:28 -1978.967540 3.0558 BFGS: 144 17:31:29 -1982.876063 2.3635 BFGS: 145 17:31:30 -1978.903978 2.8002 BFGS: 146 17:31:31 -1981.907130 2.6358 BFGS: 147 17:31:32 -1978.988548 3.0501 BFGS: 148 17:31:33 -1982.880999 2.3555 BFGS: 149 17:31:34 -1978.911788 2.8011 BFGS: 150 17:31:35 -1981.911904 2.6355 BFGS: 151 17:31:36 -1979.009770 3.0491 BFGS: 152 17:31:37 -1982.886610 2.3464 BFGS: 153 17:31:39 -1978.915718 2.8055 BFGS: 154 17:31:40 -1981.916080 2.6346 BFGS: 155 17:31:41 -1979.034409 3.0649 BFGS: 156 17:31:43 -1982.894546 2.3337 BFGS: 157 17:31:44 -1978.913258 2.8181 BFGS: 158 17:31:45 -1981.919886 2.6323 BFGS: 159 17:31:46 -1979.071762 3.0997 BFGS: 160 17:31:47 -1982.909802 2.3112 BFGS: 161 17:31:48 -1978.886824 2.8691 BFGS: 162 17:31:49 -1981.921618 2.6241 BFGS: 163 17:31:50 -1976.336646 5.7033 BFGS: 164 17:31:51 -1972.643432 7.2434 BFGS: 165 17:31:52 -1981.391357 3.3369 BFGS: 166 17:31:53 -1982.859828 2.0348 BFGS: 167 17:31:54 -1983.066956 1.1438 BFGS: 168 17:31:54 -1983.136412 0.6708 BFGS: 169 17:31:55 -1983.158510 0.4040 BFGS: 170 17:31:55 -1983.171276 0.2266 BFGS: 171 17:31:56 -1983.176794 0.1613 BFGS: 172 17:31:56 -1983.181683 0.2178 BFGS: 173 17:31:57 -1983.185858 0.2376 BFGS: 174 17:31:57 -1983.188426 0.2115 BFGS: 175 17:31:58 -1983.189847 0.2493 BFGS: 176 17:32:00 -1983.191044 0.2931 BFGS: 177 17:32:01 -1983.192534 0.3309 BFGS: 178 17:32:01 -1983.194503 0.3501 BFGS: 179 17:32:02 -1983.196901 0.3374 BFGS: 180 17:32:04 -1983.199263 0.2964 BFGS: 181 17:32:05 -1983.201877 0.2454 BFGS: 182 17:32:06 -1983.206262 0.2352 BFGS: 183 17:32:07 -1983.215602 0.3000 BFGS: 184 17:32:08 -1983.225932 0.3424 BFGS: 185 17:32:09 -1983.237384 0.3713 BFGS: 186 17:32:11 -1983.249664 0.3923 BFGS: 187 17:32:12 -1983.262545 0.4082 BFGS: 188 17:32:14 -1983.275873 0.4205 BFGS: 189 17:32:15 -1983.289543 0.4303 BFGS: 190 17:32:16 -1983.303479 0.4379 BFGS: 191 17:32:17 -1983.317624 0.4440 BFGS: 192 17:32:18 -1983.331933 0.4486 BFGS: 193 17:32:18 -1983.346371 0.4521 BFGS: 194 17:32:19 -1983.360909 0.4547 BFGS: 195 17:32:21 -1983.375519 0.4564 BFGS: 196 17:32:22 -1983.390181 0.4573 BFGS: 197 17:32:24 -1983.404875 0.4577 BFGS: 198 17:32:25 -1983.419583 0.4575 BFGS: 199 17:32:26 -1983.434292 0.4568 BFGS: 200 17:32:28 -1983.448986 0.4557 BFGS: 201 17:32:28 -1983.463654 0.4543 BFGS: 202 17:32:29 -1983.478285 0.4525 BFGS: 203 17:32:30 -1983.492869 0.4504 BFGS: 204 17:32:31 -1983.507398 0.4481 BFGS: 205 17:32:33 -1983.521863 0.4455 BFGS: 206 17:32:34 -1983.536258 0.4428 BFGS: 207 17:32:35 -1983.550575 0.4399 BFGS: 208 17:32:36 -1983.564811 0.4368 BFGS: 209 17:32:37 -1983.578959 0.4336 BFGS: 210 17:32:39 -1983.593016 0.4303 BFGS: 211 17:32:40 -1983.606976 0.4269 BFGS: 212 17:32:41 -1983.620837 0.4234 BFGS: 213 17:32:43 -1983.634596 0.4198 BFGS: 214 17:32:45 -1983.648249 0.4162 BFGS: 215 17:32:46 -1983.661794 0.4124 BFGS: 216 17:32:47 -1983.675228 0.4087 BFGS: 217 17:32:48 -1983.688549 0.4049 BFGS: 218 17:32:50 -1983.701756 0.4010 BFGS: 219 17:32:51 -1983.714847 0.3971 BFGS: 220 17:32:53 -1983.727819 0.3932 BFGS: 221 17:32:54 -1983.740673 0.3893 BFGS: 222 17:32:55 -1983.753405 0.3853 BFGS: 223 17:32:56 -1983.766015 0.3814 BFGS: 224 17:32:57 -1983.778503 0.3774 BFGS: 225 17:32:58 -1983.790866 0.3734 BFGS: 226 17:32:59 -1983.803103 0.3694 BFGS: 227 17:33:00 -1983.815215 0.3653 BFGS: 228 17:33:01 -1983.827199 0.3613 BFGS: 229 17:33:02 -1983.839055 0.3573 BFGS: 230 17:33:03 -1983.850782 0.3533 BFGS: 231 17:33:04 -1983.862380 0.3493 BFGS: 232 17:33:05 -1983.873848 0.3453 BFGS: 233 17:33:07 -1983.885184 0.3413 BFGS: 234 17:33:08 -1983.896389 0.3373 BFGS: 235 17:33:09 -1983.907462 0.3333 BFGS: 236 17:33:10 -1983.918401 0.3293 BFGS: 237 17:33:11 -1983.929206 0.3299 BFGS: 238 17:33:13 -1983.939878 0.3306 BFGS: 239 17:33:14 -1983.950414 0.3312 BFGS: 240 17:33:15 -1983.960815 0.3318 BFGS: 241 17:33:16 -1983.971080 0.3325 BFGS: 242 17:33:17 -1983.981208 0.3331 BFGS: 243 17:33:18 -1983.991198 0.3337 BFGS: 244 17:33:19 -1984.001051 0.3343 BFGS: 245 17:33:20 -1984.010766 0.3349 BFGS: 246 17:33:21 -1984.020341 0.3355 BFGS: 247 17:33:22 -1984.029778 0.3361 BFGS: 248 17:33:24 -1984.039074 0.3367 BFGS: 249 17:33:25 -1984.048230 0.3373 BFGS: 250 17:33:26 -1984.057244 0.3379 BFGS: 251 17:33:26 -1984.066117 0.3385 BFGS: 252 17:33:27 -1984.074849 0.3390 BFGS: 253 17:33:28 -1984.083437 0.3396 BFGS: 254 17:33:29 -1984.091883 0.3402 BFGS: 255 17:33:30 -1984.100184 0.3407 BFGS: 256 17:33:32 -1984.108342 0.3413 BFGS: 257 17:33:33 -1984.116356 0.3418 BFGS: 258 17:33:33 -1984.124224 0.3424 BFGS: 259 17:33:34 -1984.131947 0.3429 BFGS: 260 17:33:35 -1984.139524 0.3434 BFGS: 261 17:33:36 -1984.146955 0.3440 BFGS: 262 17:33:37 -1984.154239 0.3445 BFGS: 263 17:33:38 -1984.161376 0.3450 BFGS: 264 17:33:39 -1984.168365 0.3455 BFGS: 265 17:33:41 -1984.175206 0.3460 BFGS: 266 17:33:42 -1984.181898 0.3464 BFGS: 267 17:33:44 -1984.188442 0.3469 BFGS: 268 17:33:45 -1984.194836 0.3474 BFGS: 269 17:33:47 -1984.201081 0.3478 BFGS: 270 17:33:48 -1984.207175 0.3482 BFGS: 271 17:33:49 -1984.213119 0.3487 BFGS: 272 17:33:51 -1984.218913 0.3491 BFGS: 273 17:33:53 -1984.224555 0.3495 BFGS: 274 17:33:54 -1984.230046 0.3499 BFGS: 275 17:33:55 -1984.235386 0.3503 BFGS: 276 17:33:56 -1984.240573 0.3506 BFGS: 277 17:33:58 -1984.245609 0.3510 BFGS: 278 17:33:59 -1984.250492 0.3513 BFGS: 279 17:33:59 -1984.255222 0.3516 BFGS: 280 17:34:00 -1984.259799 0.3519 BFGS: 281 17:34:01 -1984.264224 0.3522 BFGS: 282 17:34:02 -1984.268495 0.3525 BFGS: 283 17:34:03 -1984.272614 0.3528 BFGS: 284 17:34:04 -1984.276579 0.3530 BFGS: 285 17:34:05 -1984.280391 0.3532 BFGS: 286 17:34:06 -1984.284049 0.3534 BFGS: 287 17:34:07 -1984.287554 0.3536 BFGS: 288 17:34:09 -1984.290907 0.3537 BFGS: 289 17:34:10 -1984.294106 0.3539 BFGS: 290 17:34:12 -1984.297153 0.3540 BFGS: 291 17:34:13 -1984.300048 0.3540 BFGS: 292 17:34:14 -1984.302791 0.3541 BFGS: 293 17:34:15 -1984.305383 0.3541 BFGS: 294 17:34:16 -1984.307823 0.3541 BFGS: 295 17:34:17 -1984.310114 0.3541 BFGS: 296 17:34:18 -1984.312256 0.3540 BFGS: 297 17:34:19 -1984.314250 0.3539 BFGS: 298 17:34:21 -1984.316097 0.3538 BFGS: 299 17:34:21 -1984.317799 0.3536 BFGS: 300 17:34:23 -1984.319357 0.3534 BFGS: 301 17:34:24 -1984.320774 0.3532 BFGS: 302 17:34:25 -1984.322052 0.3529 BFGS: 303 17:34:27 -1984.323194 0.3525 BFGS: 304 17:34:28 -1984.324204 0.3521 BFGS: 305 17:34:29 -1984.325085 0.3517 BFGS: 306 17:34:30 -1984.325843 0.3512 BFGS: 307 17:34:31 -1984.326483 0.3507 BFGS: 308 17:34:33 -1984.327013 0.3502 BFGS: 309 17:34:34 -1984.327440 0.3497 BFGS: 310 17:34:35 -1984.327774 0.3493 BFGS: 311 17:34:36 -1984.328023 0.3491 BFGS: 312 17:34:38 -1984.328193 0.3496 BFGS: 313 17:34:39 -1984.328269 0.3507 BFGS: 314 17:34:40 -1984.328304 0.3532 BFGS: 315 17:34:41 -1984.328319 0.3551 BFGS: 316 17:34:42 -1984.328353 0.3620 BFGS: 317 17:34:43 -1984.328368 0.3663 BFGS: 318 17:34:44 -1984.328377 0.3688 BFGS: 319 17:34:45 -1984.328379 0.3689 BFGS: 320 17:34:46 -1984.328380 0.3686 BFGS: 321 17:34:47 -1984.328380 0.3684 BFGS: 322 17:34:49 -1984.328381 0.3678 BFGS: 323 17:34:50 -1984.328383 0.3673 BFGS: 324 17:34:51 -1984.328387 0.3662 BFGS: 325 17:34:52 -1984.328396 0.3645 BFGS: 326 17:34:53 -1984.328422 0.3617 BFGS: 327 17:34:54 -1984.328488 0.3572 BFGS: 328 17:34:55 -1984.328662 0.3501 BFGS: 329 17:34:56 -1984.329118 0.3392 BFGS: 330 17:34:57 -1984.330265 0.3238 BFGS: 331 17:34:58 -1984.332518 0.3089 BFGS: 332 17:34:59 -1984.336995 0.2949 BFGS: 333 17:35:00 -1984.346277 0.3165 BFGS: 334 17:35:01 -1984.371543 0.4117 BFGS: 335 17:35:02 -1984.417945 0.5731 BFGS: 336 17:35:03 -1984.433388 0.6071 BFGS: 337 17:35:04 -1984.446423 0.6251 BFGS: 338 17:35:05 -1984.458702 0.6367 BFGS: 339 17:35:06 -1984.470640 0.6448 BFGS: 340 17:35:06 -1984.482393 0.6506 BFGS: 341 17:35:06 -1984.494031 0.6548 BFGS: 342 17:35:07 -1984.505594 0.6578 BFGS: 343 17:35:07 -1984.517101 0.6598 BFGS: 344 17:35:08 -1984.528566 0.6611 BFGS: 345 17:35:09 -1984.539997 0.6618 BFGS: 346 17:35:09 -1984.551400 0.6620 BFGS: 347 17:35:10 -1984.562776 0.6617 BFGS: 348 17:35:11 -1984.574130 0.6612 BFGS: 349 17:35:12 -1984.585461 0.6603 BFGS: 350 17:35:13 -1984.596771 0.6591 BFGS: 351 17:35:14 -1984.608060 0.6578 BFGS: 352 17:35:15 -1984.619328 0.6563 BFGS: 353 17:35:16 -1984.630576 0.6546 BFGS: 354 17:35:18 -1984.641803 0.6528 BFGS: 355 17:35:19 -1984.653009 0.6509 BFGS: 356 17:35:20 -1984.664194 0.6489 BFGS: 357 17:35:21 -1984.675358 0.6468 BFGS: 358 17:35:22 -1984.686500 0.6446 BFGS: 359 17:35:23 -1984.697620 0.6423 BFGS: 360 17:35:24 -1984.708717 0.6400 BFGS: 361 17:35:24 -1984.719792 0.6376 BFGS: 362 17:35:25 -1984.730844 0.6352 BFGS: 363 17:35:26 -1984.741872 0.6328 BFGS: 364 17:35:27 -1984.752876 0.6302 BFGS: 365 17:35:28 -1984.763856 0.6277 BFGS: 366 17:35:29 -1984.774810 0.6251 BFGS: 367 17:35:30 -1984.785739 0.6225 BFGS: 368 17:35:31 -1984.796641 0.6199 BFGS: 369 17:35:32 -1984.807518 0.6172 BFGS: 370 17:35:32 -1984.818367 0.6145 BFGS: 371 17:35:33 -1984.829189 0.6118 BFGS: 372 17:35:34 -1984.839982 0.6090 BFGS: 373 17:35:35 -1984.850747 0.6062 BFGS: 374 17:35:36 -1984.861482 0.6034 BFGS: 375 17:35:36 -1984.872188 0.6006 BFGS: 376 17:35:37 -1984.882864 0.5977 BFGS: 377 17:35:37 -1984.893508 0.5948 BFGS: 378 17:35:38 -1984.904121 0.5919 BFGS: 379 17:35:38 -1984.914702 0.5890 BFGS: 380 17:35:39 -1984.925250 0.5860 BFGS: 381 17:35:40 -1984.935765 0.5830 BFGS: 382 17:35:40 -1984.946246 0.5800 BFGS: 383 17:35:41 -1984.956693 0.5770 BFGS: 384 17:35:42 -1984.967104 0.5739 BFGS: 385 17:35:43 -1984.977480 0.5708 BFGS: 386 17:35:43 -1984.987819 0.5677 BFGS: 387 17:35:44 -1984.998122 0.5646 BFGS: 388 17:35:45 -1985.008386 0.5614 BFGS: 389 17:35:46 -1985.018613 0.5582 BFGS: 390 17:35:47 -1985.028801 0.5550 BFGS: 391 17:35:49 -1985.038949 0.5518 BFGS: 392 17:35:49 -1985.049057 0.5486 BFGS: 393 17:35:50 -1985.059124 0.5453 BFGS: 394 17:35:52 -1985.069149 0.5420 BFGS: 395 17:35:52 -1985.079132 0.5386 BFGS: 396 17:35:53 -1985.089073 0.5353 BFGS: 397 17:35:54 -1985.098969 0.5319 BFGS: 398 17:35:55 -1985.108822 0.5285 BFGS: 399 17:35:56 -1985.118629 0.5251 BFGS: 400 17:35:56 -1985.128391 0.5216 BFGS: 401 17:35:57 -1985.138107 0.5182 BFGS: 402 17:35:58 -1985.147775 0.5147 BFGS: 403 17:35:58 -1985.157396 0.5111 BFGS: 404 17:36:00 -1985.166968 0.5076 BFGS: 405 17:36:01 -1985.176491 0.5040 BFGS: 406 17:36:02 -1985.185964 0.5004 BFGS: 407 17:36:02 -1985.195387 0.4968 BFGS: 408 17:36:03 -1985.204757 0.4931 BFGS: 409 17:36:05 -1985.214076 0.4894 BFGS: 410 17:36:06 -1985.223342 0.4857 BFGS: 411 17:36:07 -1985.232554 0.4820 BFGS: 412 17:36:08 -1985.241712 0.4782 BFGS: 413 17:36:09 -1985.250814 0.4744 BFGS: 414 17:36:10 -1985.259860 0.4706 BFGS: 415 17:36:11 -1985.268850 0.4668 BFGS: 416 17:36:12 -1985.277782 0.4629 BFGS: 417 17:36:13 -1985.286655 0.4590 BFGS: 418 17:36:14 -1985.295470 0.4551 BFGS: 419 17:36:15 -1985.304224 0.4511 BFGS: 420 17:36:16 -1985.312918 0.4472 BFGS: 421 17:36:17 -1985.321550 0.4432 BFGS: 422 17:36:17 -1985.330119 0.4391 BFGS: 423 17:36:18 -1985.338626 0.4351 BFGS: 424 17:36:19 -1985.347068 0.4310 BFGS: 425 17:36:20 -1985.355445 0.4269 BFGS: 426 17:36:22 -1985.363757 0.4228 BFGS: 427 17:36:23 -1985.372002 0.4186 BFGS: 428 17:36:23 -1985.380179 0.4144 BFGS: 429 17:36:24 -1985.388288 0.4102 BFGS: 430 17:36:25 -1985.396328 0.4059 BFGS: 431 17:36:26 -1985.404298 0.4017 BFGS: 432 17:36:27 -1985.412196 0.3974 BFGS: 433 17:36:28 -1985.420023 0.3930 BFGS: 434 17:36:29 -1985.427777 0.3887 BFGS: 435 17:36:30 -1985.435458 0.3843 BFGS: 436 17:36:31 -1985.443064 0.3798 BFGS: 437 17:36:32 -1985.450594 0.3754 BFGS: 438 17:36:33 -1985.458048 0.3709 BFGS: 439 17:36:34 -1985.465425 0.3664 BFGS: 440 17:36:35 -1985.472723 0.3619 BFGS: 441 17:36:36 -1985.479942 0.3573 BFGS: 442 17:36:37 -1985.487081 0.3527 BFGS: 443 17:36:38 -1985.494139 0.3481 BFGS: 444 17:36:39 -1985.501115 0.3434 BFGS: 445 17:36:40 -1985.508007 0.3387 BFGS: 446 17:36:41 -1985.514816 0.3340 BFGS: 447 17:36:43 -1985.521540 0.3293 BFGS: 448 17:36:44 -1985.528178 0.3245 BFGS: 449 17:36:45 -1985.534729 0.3197 BFGS: 450 17:36:46 -1985.541192 0.3149 BFGS: 451 17:36:47 -1985.547566 0.3100 BFGS: 452 17:36:47 -1985.553850 0.3051 BFGS: 453 17:36:48 -1985.560043 0.3002 BFGS: 454 17:36:49 -1985.566144 0.2952 BFGS: 455 17:36:50 -1985.572152 0.2902 BFGS: 456 17:36:51 -1985.578066 0.2852 BFGS: 457 17:36:52 -1985.583884 0.2802 BFGS: 458 17:36:53 -1985.589607 0.2751 BFGS: 459 17:36:54 -1985.595232 0.2699 BFGS: 460 17:36:55 -1985.600760 0.2648 BFGS: 461 17:36:56 -1985.606187 0.2596 BFGS: 462 17:36:57 -1985.611515 0.2544 BFGS: 463 17:36:58 -1985.616741 0.2492 BFGS: 464 17:36:58 -1985.621864 0.2439 BFGS: 465 17:36:59 -1985.626884 0.2386 BFGS: 466 17:37:00 -1985.631799 0.2332 BFGS: 467 17:37:01 -1985.636608 0.2278 BFGS: 468 17:37:02 -1985.641310 0.2224 BFGS: 469 17:37:03 -1985.645903 0.2170 BFGS: 470 17:37:03 -1985.650388 0.2115 BFGS: 471 17:37:04 -1985.654762 0.2060 BFGS: 472 17:37:05 -1985.659025 0.2004 BFGS: 473 17:37:07 -1985.663175 0.1948 BFGS: 474 17:37:07 -1985.667211 0.1892 BFGS: 475 17:37:08 -1985.671133 0.1836 BFGS: 476 17:37:09 -1985.674938 0.1779 BFGS: 477 17:37:11 -1985.678626 0.1721 BFGS: 478 17:37:12 -1985.682196 0.1664 BFGS: 479 17:37:13 -1985.685646 0.1606 BFGS: 480 17:37:14 -1985.688975 0.1547 BFGS: 481 17:37:15 -1985.692182 0.1489 BFGS: 482 17:37:16 -1985.695266 0.1430 BFGS: 483 17:37:17 -1985.698226 0.1370 BFGS: 484 17:37:18 -1985.701060 0.1310 BFGS: 485 17:37:19 -1985.703767 0.1250 BFGS: 486 17:37:20 -1985.706347 0.1189 BFGS: 487 17:37:20 -1985.708797 0.1128 BFGS: 488 17:37:21 -1985.711117 0.1067 BFGS: 489 17:37:22 -1985.713305 0.1005 BFGS: 490 17:37:22 -1985.715362 0.0942 BFGS: 491 17:37:23 -1985.717281 0.0880 BFGS: 492 17:37:24 -1985.719072 0.0816 BFGS: 493 17:37:25 -1985.720714 0.0755 BFGS: 494 17:37:31 -1985.722243 0.0684 BFGS: 495 17:37:32 -1985.723587 0.0633 BFGS: 496 17:37:33 -1985.724876 0.0539 BFGS: 497 17:37:35 -1985.725883 0.0524 BFGS: 498 17:37:37 -1985.726965 0.0365 BFGS: 499 17:37:40 -1985.727678 0.0373 BFGS: 500 17:37:44 -1985.728384 0.0261 BFGS: 501 17:37:46 -1985.728876 0.0222 BFGS: 502 17:37:48 -1985.729251 0.0145 BFGS: 503 17:37:49 -1985.729470 0.0088 BFGS: 504 17:37:50 -1985.729548 0.0012 BFGS: 505 17:37:51 -1985.729548 0.0012 BFGS: 506 17:37:52 -1985.729549 0.0007 BFGS: 507 17:37:54 -1985.729549 0.0004 BFGS: 508 17:37:55 -1985.729549 0.0003 BFGS: 509 17:37:57 -1985.729549 0.0002 BFGS: 510 17:37:58 -1985.729549 0.0001 BFGS: 511 17:37:59 -1985.729549 0.0000 BFGS: 512 17:38:01 -1985.729549 0.0000 BFGS: 513 17:38:02 -1985.729549 0.0000 BFGS: 514 17:38:03 -1985.729549 0.0000 BFGS: 515 17:38:04 -1985.729549 0.0000 Minimization converged after 515 steps. Maximum force component: 4.4754597208248324e-09 eV/Angstrom Maximum stress component: 5.0920529446253394e-12 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 5.19842393e-02 7.46485725e-01] [2.61903876e-34 9.48015761e-01 7.46485725e-01] [7.90173847e-34 5.19842393e-02 2.53514275e-01] [2.59853980e-33 9.48015761e-01 2.53514275e-01] [7.46485725e-01 1.00000000e+00 5.19842393e-02] [7.46485725e-01 1.00000000e+00 9.48015761e-01] [2.53514275e-01 1.00000000e+00 5.19842393e-02] [2.53514275e-01 1.00000000e+00 9.48015761e-01] [5.19842393e-02 7.46485725e-01 0.00000000e+00] [9.48015761e-01 7.46485725e-01 2.46499769e-34] [5.19842393e-02 2.53514275e-01 9.58855743e-34] [9.48015761e-01 2.53514275e-01 2.82237401e-33] [0.00000000e+00 5.51984239e-01 2.46485725e-01] [2.60857088e-35 4.48015761e-01 2.46485725e-01] [1.97743580e-34 5.51984239e-01 7.53514275e-01] [2.60413326e-33 4.48015761e-01 7.53514275e-01] [7.46485725e-01 5.00000000e-01 5.51984239e-01] [7.46485725e-01 5.00000000e-01 4.48015761e-01] [2.53514275e-01 5.00000000e-01 5.51984239e-01] [2.53514275e-01 5.00000000e-01 4.48015761e-01] [5.19842393e-02 2.46485725e-01 5.00000000e-01] [9.48015761e-01 2.46485725e-01 5.00000000e-01] [5.19842393e-02 7.53514275e-01 5.00000000e-01] [9.48015761e-01 7.53514275e-01 5.00000000e-01] [5.00000000e-01 5.19842393e-02 2.46485725e-01] [5.00000000e-01 9.48015761e-01 2.46485725e-01] [5.00000000e-01 5.19842393e-02 7.53514275e-01] [5.00000000e-01 9.48015761e-01 7.53514275e-01] [2.46485725e-01 1.00000000e+00 5.51984239e-01] [2.46485725e-01 1.00000000e+00 4.48015761e-01] [7.53514275e-01 1.00000000e+00 5.51984239e-01] [7.53514275e-01 1.00000000e+00 4.48015761e-01] [5.51984239e-01 7.46485725e-01 5.00000000e-01] [4.48015761e-01 7.46485725e-01 5.00000000e-01] [5.51984239e-01 2.53514275e-01 5.00000000e-01] [4.48015761e-01 2.53514275e-01 5.00000000e-01] [5.00000000e-01 5.51984239e-01 7.46485725e-01] [5.00000000e-01 4.48015761e-01 7.46485725e-01] [5.00000000e-01 5.51984239e-01 2.53514275e-01] [5.00000000e-01 4.48015761e-01 2.53514275e-01] [2.46485725e-01 5.00000000e-01 5.19842393e-02] [2.46485725e-01 5.00000000e-01 9.48015761e-01] [7.53514275e-01 5.00000000e-01 5.19842393e-02] [7.53514275e-01 5.00000000e-01 9.48015761e-01] [5.51984239e-01 2.46485725e-01 0.00000000e+00] [4.48015761e-01 2.46485725e-01 2.37025884e-34] [5.51984239e-01 7.53514275e-01 9.38253387e-34] [4.48015761e-01 7.53514275e-01 2.55132845e-33] [6.04110675e-01 7.79069199e-01 5.84296713e-01] [3.95889325e-01 2.20930801e-01 5.84296713e-01] [3.95889325e-01 7.79069199e-01 4.15703287e-01] [6.04110675e-01 2.20930801e-01 4.15703287e-01] [5.84296713e-01 6.04110675e-01 7.79069199e-01] [5.84296713e-01 3.95889325e-01 2.20930801e-01] [4.15703287e-01 3.95889325e-01 7.79069199e-01] [4.15703287e-01 6.04110675e-01 2.20930801e-01] [7.79069199e-01 5.84296713e-01 6.04110675e-01] [2.20930801e-01 5.84296713e-01 3.95889325e-01] [7.79069199e-01 4.15703287e-01 3.95889325e-01] [2.20930801e-01 4.15703287e-01 6.04110675e-01] [6.04110675e-01 2.79069199e-01 8.42967131e-02] [3.95889325e-01 7.20930801e-01 8.42967131e-02] [3.95889325e-01 2.79069199e-01 9.15703287e-01] [6.04110675e-01 7.20930801e-01 9.15703287e-01] [5.84296713e-01 1.04110675e-01 2.79069199e-01] [5.84296713e-01 8.95889325e-01 7.20930801e-01] [4.15703287e-01 8.95889325e-01 2.79069199e-01] [4.15703287e-01 1.04110675e-01 7.20930801e-01] [7.79069199e-01 8.42967131e-02 1.04110675e-01] [2.20930801e-01 8.42967131e-02 8.95889325e-01] [7.79069199e-01 9.15703287e-01 8.95889325e-01] [2.20930801e-01 9.15703287e-01 1.04110675e-01] [1.04110675e-01 7.79069199e-01 8.42967131e-02] [8.95889325e-01 2.20930801e-01 8.42967131e-02] [8.95889325e-01 7.79069199e-01 9.15703287e-01] [1.04110675e-01 2.20930801e-01 9.15703287e-01] [8.42967131e-02 6.04110675e-01 2.79069199e-01] [8.42967131e-02 3.95889325e-01 7.20930801e-01] [9.15703287e-01 3.95889325e-01 2.79069199e-01] [9.15703287e-01 6.04110675e-01 7.20930801e-01] [2.79069199e-01 5.84296713e-01 1.04110675e-01] [7.20930801e-01 5.84296713e-01 8.95889325e-01] [2.79069199e-01 4.15703287e-01 8.95889325e-01] [7.20930801e-01 4.15703287e-01 1.04110675e-01] [1.04110675e-01 2.79069199e-01 5.84296713e-01] [8.95889325e-01 7.20930801e-01 5.84296713e-01] [8.95889325e-01 2.79069199e-01 4.15703287e-01] [1.04110675e-01 7.20930801e-01 4.15703287e-01] [8.42967131e-02 1.04110675e-01 7.79069199e-01] [8.42967131e-02 8.95889325e-01 2.20930801e-01] [9.15703287e-01 8.95889325e-01 7.79069199e-01] [9.15703287e-01 1.04110675e-01 2.20930801e-01] [2.79069199e-01 8.42967131e-02 6.04110675e-01] [7.20930801e-01 8.42967131e-02 3.95889325e-01] [2.79069199e-01 9.15703287e-01 3.95889325e-01] [7.20930801e-01 9.15703287e-01 6.04110675e-01] [3.95889325e-01 2.20930801e-01 4.15703287e-01] [6.04110675e-01 7.79069199e-01 4.15703287e-01] [6.04110675e-01 2.20930801e-01 5.84296713e-01] [3.95889325e-01 7.79069199e-01 5.84296713e-01] [4.15703287e-01 3.95889325e-01 2.20930801e-01] [4.15703287e-01 6.04110675e-01 7.79069199e-01] [5.84296713e-01 6.04110675e-01 2.20930801e-01] [5.84296713e-01 3.95889325e-01 7.79069199e-01] [2.20930801e-01 4.15703287e-01 3.95889325e-01] [7.79069199e-01 4.15703287e-01 6.04110675e-01] [2.20930801e-01 5.84296713e-01 6.04110675e-01] [7.79069199e-01 5.84296713e-01 3.95889325e-01] [3.95889325e-01 7.20930801e-01 9.15703287e-01] [6.04110675e-01 2.79069199e-01 9.15703287e-01] [6.04110675e-01 7.20930801e-01 8.42967131e-02] [3.95889325e-01 2.79069199e-01 8.42967131e-02] [4.15703287e-01 8.95889325e-01 7.20930801e-01] [4.15703287e-01 1.04110675e-01 2.79069199e-01] [5.84296713e-01 1.04110675e-01 7.20930801e-01] [5.84296713e-01 8.95889325e-01 2.79069199e-01] [2.20930801e-01 9.15703287e-01 8.95889325e-01] [7.79069199e-01 9.15703287e-01 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2.20930801e-01] [8.42967131e-02 8.95889325e-01 7.79069199e-01] [7.20930801e-01 9.15703287e-01 3.95889325e-01] [2.79069199e-01 9.15703287e-01 6.04110675e-01] [7.20930801e-01 8.42967131e-02 6.04110675e-01] [2.79069199e-01 8.42967131e-02 3.95889325e-01] [6.88288633e-01 3.31744520e-01 5.21764862e-02] [3.11711367e-01 6.68255480e-01 5.21764862e-02] [3.11711367e-01 3.31744520e-01 9.47823514e-01] [6.88288633e-01 6.68255480e-01 9.47823514e-01] [5.21764862e-02 6.88288633e-01 3.31744520e-01] [5.21764862e-02 3.11711367e-01 6.68255480e-01] [9.47823514e-01 3.11711367e-01 3.31744520e-01] [9.47823514e-01 6.88288633e-01 6.68255480e-01] [3.31744520e-01 5.21764862e-02 6.88288633e-01] [6.68255480e-01 5.21764862e-02 3.11711367e-01] [3.31744520e-01 9.47823514e-01 3.11711367e-01] [6.68255480e-01 9.47823514e-01 6.88288633e-01] [6.88288633e-01 8.31744520e-01 5.52176486e-01] [3.11711367e-01 1.68255480e-01 5.52176486e-01] [3.11711367e-01 8.31744520e-01 4.47823514e-01] [6.88288633e-01 1.68255480e-01 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2.41877209e-09 -1.20733749e-09] [ 2.38569303e-09 -2.41877209e-09 -1.20733749e-09] [ 1.20733749e-09 2.38569303e-09 2.41877209e-09] [ 1.20733749e-09 -2.38569303e-09 -2.41877209e-09] [-1.20733749e-09 -2.38569303e-09 2.41877209e-09] [-1.20733749e-09 2.38569303e-09 -2.41877209e-09] [ 2.41877209e-09 1.20733749e-09 2.38569303e-09] [-2.41877209e-09 1.20733749e-09 -2.38569303e-09] [ 2.41877209e-09 -1.20733749e-09 -2.38569303e-09] [-2.41877209e-09 -1.20733749e-09 2.38569303e-09] [ 2.38569303e-09 2.41877209e-09 1.20733749e-09] [-2.38569303e-09 -2.41877209e-09 1.20733749e-09] [-2.38569303e-09 2.41877209e-09 -1.20733749e-09] [ 2.38569303e-09 -2.41877209e-09 -1.20733749e-09] [ 1.20733749e-09 2.38569303e-09 2.41877209e-09] [ 1.20733749e-09 -2.38569303e-09 -2.41877209e-09] [-1.20733749e-09 -2.38569303e-09 2.41877209e-09] [-1.20733749e-09 2.38569303e-09 -2.41877209e-09] [ 2.41877209e-09 1.20733749e-09 2.38569303e-09] [-2.41877209e-09 1.20733749e-09 -2.38569303e-09] [ 2.41877209e-09 -1.20733749e-09 -2.38569303e-09] [-2.41877209e-09 -1.20733749e-09 2.38569303e-09] [ 1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [-1.31746824e-09 1.08115557e-10 2.94534857e-10] [-2.94534857e-10 1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [ 2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [-1.31746824e-09 1.08115557e-10 2.94534857e-10] [-2.94534857e-10 1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [ 2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [-1.31746824e-09 1.08115557e-10 2.94534857e-10] [-2.94534857e-10 1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [ 2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [-1.31746824e-09 1.08115557e-10 2.94534857e-10] [-2.94534857e-10 1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [ 2.94534857e-10 -1.31746824e-09 1.08115557e-10] [-1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 1.08115557e-10 2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [ 2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 1.08115557e-10] [-2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 1.08115557e-10 2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [ 2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 1.08115557e-10] [-2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 1.08115557e-10 2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [ 2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 1.08115557e-10] [-2.94534857e-10 1.31746824e-09 -1.08115557e-10] [-1.08115557e-10 2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 -2.94534857e-10 -1.31746824e-09] [ 1.08115557e-10 2.94534857e-10 1.31746824e-09] [-1.08115557e-10 -2.94534857e-10 1.31746824e-09] [-1.31746824e-09 -1.08115557e-10 2.94534857e-10] [-1.31746824e-09 1.08115557e-10 -2.94534857e-10] [ 1.31746824e-09 1.08115557e-10 2.94534857e-10] [ 1.31746824e-09 -1.08115557e-10 -2.94534857e-10] [ 2.94534857e-10 -1.31746824e-09 -1.08115557e-10] [-2.94534857e-10 -1.31746824e-09 1.08115557e-10] [ 2.94534857e-10 1.31746824e-09 1.08115557e-10] [-2.94534857e-10 1.31746824e-09 -1.08115557e-10]] stress = [-5.09205294e-12 -5.09205294e-12 -5.09205294e-12 0.00000000e+00 0.00000000e+00 -9.12052784e-64] energy per atom = -8.099126917110995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0