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: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== 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 16:03:30 -1272.818324 2.1425 BFGS: 1 16:03:31 -1276.216071 1.5467 BFGS: 2 16:03:31 -1277.053631 1.4233 BFGS: 3 16:03:32 -1277.455440 1.4546 BFGS: 4 16:03:32 -1277.628268 1.4733 BFGS: 5 16:03:32 -1277.784205 1.4823 BFGS: 6 16:03:32 -1277.876883 1.4788 BFGS: 7 16:03:32 -1277.948187 1.4707 BFGS: 8 16:03:33 -1278.013241 1.4608 BFGS: 9 16:03:33 -1278.076387 1.4506 BFGS: 10 16:03:34 -1278.139095 1.4406 BFGS: 11 16:03:34 -1278.201844 1.4309 BFGS: 12 16:03:34 -1278.264814 1.4214 BFGS: 13 16:03:35 -1278.328061 1.4123 BFGS: 14 16:03:35 -1278.391594 1.4035 BFGS: 15 16:03:35 -1278.455401 1.3949 BFGS: 16 16:03:36 -1278.519463 1.3865 BFGS: 17 16:03:37 -1278.583760 1.3783 BFGS: 18 16:03:38 -1278.648268 1.3703 BFGS: 19 16:03:38 -1278.712967 1.3624 BFGS: 20 16:03:39 -1278.777838 1.3546 BFGS: 21 16:03:40 -1278.842861 1.3470 BFGS: 22 16:03:40 -1278.908020 1.3395 BFGS: 23 16:03:41 -1278.973300 1.3321 BFGS: 24 16:03:41 -1279.038686 1.3248 BFGS: 25 16:03:41 -1279.104164 1.3176 BFGS: 26 16:03:42 -1279.169722 1.3105 BFGS: 27 16:03:42 -1279.235349 1.3035 BFGS: 28 16:03:43 -1279.301033 1.2965 BFGS: 29 16:03:43 -1279.366764 1.2896 BFGS: 30 16:03:44 -1279.432531 1.2828 BFGS: 31 16:03:45 -1279.498327 1.2761 BFGS: 32 16:03:45 -1279.564142 1.2695 BFGS: 33 16:03:46 -1279.629966 1.2629 BFGS: 34 16:03:46 -1279.695793 1.2563 BFGS: 35 16:03:46 -1279.761613 1.2499 BFGS: 36 16:03:47 -1279.827420 1.2435 BFGS: 37 16:03:47 -1279.893206 1.2371 BFGS: 38 16:03:48 -1279.958962 1.2309 BFGS: 39 16:03:48 -1280.024684 1.2246 BFGS: 40 16:03:49 -1280.090363 1.2185 BFGS: 41 16:03:50 -1280.155993 1.2123 BFGS: 42 16:03:50 -1280.221567 1.2063 BFGS: 43 16:03:51 -1280.287079 1.2003 BFGS: 44 16:03:51 -1280.352523 1.1943 BFGS: 45 16:03:52 -1280.417893 1.1884 BFGS: 46 16:03:52 -1280.483182 1.1825 BFGS: 47 16:03:52 -1280.548386 1.1767 BFGS: 48 16:03:53 -1280.613498 1.1709 BFGS: 49 16:03:53 -1280.678512 1.1652 BFGS: 50 16:03:53 -1280.743425 1.1595 BFGS: 51 16:03:54 -1280.808229 1.1539 BFGS: 52 16:03:54 -1280.872920 1.1483 BFGS: 53 16:03:54 -1280.937494 1.1427 BFGS: 54 16:03:55 -1281.001945 1.1372 BFGS: 55 16:03:55 -1281.066268 1.1317 BFGS: 56 16:03:56 -1281.130458 1.1263 BFGS: 57 16:03:56 -1281.194512 1.1209 BFGS: 58 16:03:57 -1281.258425 1.1155 BFGS: 59 16:03:57 -1281.322192 1.1102 BFGS: 60 16:03:58 -1281.385809 1.1049 BFGS: 61 16:03:58 -1281.449273 1.0996 BFGS: 62 16:03:59 -1281.512579 1.0944 BFGS: 63 16:03:59 -1281.575723 1.0892 BFGS: 64 16:04:00 -1281.638701 1.0841 BFGS: 65 16:04:00 -1281.701511 1.0790 BFGS: 66 16:04:00 -1281.764148 1.0739 BFGS: 67 16:04:00 -1281.826609 1.0688 BFGS: 68 16:04:01 -1281.888891 1.0638 BFGS: 69 16:04:01 -1281.950991 1.0588 BFGS: 70 16:04:02 -1282.012905 1.0539 BFGS: 71 16:04:02 -1282.074631 1.0490 BFGS: 72 16:04:02 -1282.136165 1.0441 BFGS: 73 16:04:03 -1282.197505 1.0392 BFGS: 74 16:04:03 -1282.258649 1.0344 BFGS: 75 16:04:03 -1282.319593 1.0296 BFGS: 76 16:04:04 -1282.380335 1.0248 BFGS: 77 16:04:04 -1282.440873 1.0200 BFGS: 78 16:04:05 -1282.501204 1.0153 BFGS: 79 16:04:05 -1282.561327 1.0106 BFGS: 80 16:04:05 -1282.621239 1.0060 BFGS: 81 16:04:06 -1282.680938 1.0013 BFGS: 82 16:04:06 -1282.740423 0.9967 BFGS: 83 16:04:07 -1282.799691 0.9921 BFGS: 84 16:04:07 -1282.858741 0.9876 BFGS: 85 16:04:08 -1282.917571 0.9830 BFGS: 86 16:04:08 -1282.976179 0.9785 BFGS: 87 16:04:09 -1283.034565 0.9740 BFGS: 88 16:04:09 -1283.092726 0.9695 BFGS: 89 16:04:10 -1283.150661 0.9651 BFGS: 90 16:04:10 -1283.208369 0.9607 BFGS: 91 16:04:10 -1283.265849 0.9563 BFGS: 92 16:04:11 -1283.323100 0.9519 BFGS: 93 16:04:12 -1283.380120 0.9476 BFGS: 94 16:04:12 -1283.436909 0.9433 BFGS: 95 16:04:12 -1283.493466 0.9390 BFGS: 96 16:04:13 -1283.549789 0.9347 BFGS: 97 16:04:13 -1283.605879 0.9304 BFGS: 98 16:04:14 -1283.661734 0.9262 BFGS: 99 16:04:14 -1283.717353 0.9220 BFGS: 100 16:04:14 -1283.772737 0.9178 BFGS: 101 16:04:14 -1283.827884 0.9136 BFGS: 102 16:04:15 -1283.882794 0.9095 BFGS: 103 16:04:15 -1283.937467 0.9053 BFGS: 104 16:04:15 -1283.991902 0.9012 BFGS: 105 16:04:16 -1284.046099 0.8972 BFGS: 106 16:04:16 -1284.100057 0.8931 BFGS: 107 16:04:16 -1284.153777 0.8890 BFGS: 108 16:04:17 -1284.207258 0.8850 BFGS: 109 16:04:17 -1284.260499 0.8810 BFGS: 110 16:04:17 -1284.313502 0.8770 BFGS: 111 16:04:18 -1284.366265 0.8731 BFGS: 112 16:04:18 -1284.418789 0.8691 BFGS: 113 16:04:18 -1284.471074 0.8652 BFGS: 114 16:04:19 -1284.523119 0.8613 BFGS: 115 16:04:19 -1284.574925 0.8574 BFGS: 116 16:04:20 -1284.626492 0.8535 BFGS: 117 16:04:20 -1284.677820 0.8496 BFGS: 118 16:04:20 -1284.728909 0.8458 BFGS: 119 16:04:21 -1284.779760 0.8420 BFGS: 120 16:04:21 -1284.830372 0.8382 BFGS: 121 16:04:22 -1284.880747 0.8344 BFGS: 122 16:04:22 -1284.930883 0.8306 BFGS: 123 16:04:22 -1284.980782 0.8269 BFGS: 124 16:04:23 -1285.030444 0.8232 BFGS: 125 16:04:23 -1285.079869 0.8195 BFGS: 126 16:04:24 -1285.129057 0.8158 BFGS: 127 16:04:24 -1285.178010 0.8121 BFGS: 128 16:04:25 -1285.226727 0.8084 BFGS: 129 16:04:26 -1285.275209 0.8048 BFGS: 130 16:04:26 -1285.323456 0.8012 BFGS: 131 16:04:27 -1285.371469 0.7976 BFGS: 132 16:04:27 -1285.419249 0.7940 BFGS: 133 16:04:28 -1285.466795 0.7904 BFGS: 134 16:04:28 -1285.514109 0.7868 BFGS: 135 16:04:29 -1285.561191 0.7833 BFGS: 136 16:04:29 -1285.608041 0.7798 BFGS: 137 16:04:30 -1285.654661 0.7762 BFGS: 138 16:04:30 -1285.701050 0.7728 BFGS: 139 16:04:30 -1285.747210 0.7693 BFGS: 140 16:04:31 -1285.793140 0.7658 BFGS: 141 16:04:31 -1285.838843 0.7624 BFGS: 142 16:04:32 -1285.884317 0.7589 BFGS: 143 16:04:32 -1285.929565 0.7555 BFGS: 144 16:04:33 -1285.974587 0.7521 BFGS: 145 16:04:34 -1286.019382 0.7487 BFGS: 146 16:04:34 -1286.063953 0.7454 BFGS: 147 16:04:35 -1286.108299 0.7420 BFGS: 148 16:04:35 -1286.152422 0.7387 BFGS: 149 16:04:36 -1286.196323 0.7353 BFGS: 150 16:04:36 -1286.240001 0.7320 BFGS: 151 16:04:37 -1286.283457 0.7287 BFGS: 152 16:04:37 -1286.326693 0.7255 BFGS: 153 16:04:37 -1286.369710 0.7222 BFGS: 154 16:04:38 -1286.412507 0.7189 BFGS: 155 16:04:38 -1286.455086 0.7157 BFGS: 156 16:04:38 -1286.497447 0.7125 BFGS: 157 16:04:39 -1286.539591 0.7093 BFGS: 158 16:04:39 -1286.581520 0.7061 BFGS: 159 16:04:39 -1286.623233 0.7029 BFGS: 160 16:04:40 -1286.664731 0.6997 BFGS: 161 16:04:40 -1286.706016 0.6966 BFGS: 162 16:04:40 -1286.747089 0.6935 BFGS: 163 16:04:41 -1286.787949 0.6903 BFGS: 164 16:04:41 -1286.828597 0.6872 BFGS: 165 16:04:41 -1286.869035 0.6841 BFGS: 166 16:04:42 -1286.909264 0.6811 BFGS: 167 16:04:42 -1286.949284 0.6780 BFGS: 168 16:04:42 -1286.989095 0.6749 BFGS: 169 16:04:43 -1287.028700 0.6719 BFGS: 170 16:04:43 -1287.068098 0.6689 BFGS: 171 16:04:43 -1287.107290 0.6659 BFGS: 172 16:04:44 -1287.146277 0.6629 BFGS: 173 16:04:44 -1287.185061 0.6599 BFGS: 174 16:04:44 -1287.223641 0.6569 BFGS: 175 16:04:45 -1287.262019 0.6539 BFGS: 176 16:04:45 -1287.300195 0.6510 BFGS: 177 16:04:46 -1287.338171 0.6481 BFGS: 178 16:04:47 -1287.375947 0.6452 BFGS: 179 16:04:47 -1287.413523 0.6422 BFGS: 180 16:04:47 -1287.450902 0.6394 BFGS: 181 16:04:48 -1287.488083 0.6365 BFGS: 182 16:04:48 -1287.525067 0.6336 BFGS: 183 16:04:49 -1287.561856 0.6307 BFGS: 184 16:04:49 -1287.598450 0.6279 BFGS: 185 16:04:49 -1287.634849 0.6251 BFGS: 186 16:04:49 -1287.671055 0.6223 BFGS: 187 16:04:50 -1287.707069 0.6195 BFGS: 188 16:04:50 -1287.742891 0.6167 BFGS: 189 16:04:50 -1287.778522 0.6139 BFGS: 190 16:04:51 -1287.813964 0.6111 BFGS: 191 16:04:51 -1287.849216 0.6084 BFGS: 192 16:04:51 -1287.884279 0.6056 BFGS: 193 16:04:51 -1287.919155 0.6029 BFGS: 194 16:04:52 -1287.953844 0.6002 BFGS: 195 16:04:52 -1287.988347 0.5975 BFGS: 196 16:04:52 -1288.022665 0.5948 BFGS: 197 16:04:53 -1288.056799 0.5921 BFGS: 198 16:04:53 -1288.090749 0.5894 BFGS: 199 16:04:53 -1288.124517 0.5868 BFGS: 200 16:04:53 -1288.158102 0.5841 BFGS: 201 16:04:54 -1288.191507 0.5815 BFGS: 202 16:04:54 -1288.224731 0.5788 BFGS: 203 16:04:54 -1288.257776 0.5762 BFGS: 204 16:04:55 -1288.290642 0.5736 BFGS: 205 16:04:55 -1288.323330 0.5710 BFGS: 206 16:04:55 -1288.355841 0.5685 BFGS: 207 16:04:56 -1288.388175 0.5659 BFGS: 208 16:04:56 -1288.420334 0.5633 BFGS: 209 16:04:57 -1288.452319 0.5608 BFGS: 210 16:04:57 -1288.484129 0.5583 BFGS: 211 16:04:58 -1288.515767 0.5557 BFGS: 212 16:04:58 -1288.547231 0.5532 BFGS: 213 16:04:58 -1288.578525 0.5507 BFGS: 214 16:04:59 -1288.609647 0.5483 BFGS: 215 16:04:59 -1288.640600 0.5458 BFGS: 216 16:05:00 -1288.671383 0.5433 BFGS: 217 16:05:01 -1288.701998 0.5409 BFGS: 218 16:05:01 -1288.732446 0.5384 BFGS: 219 16:05:02 -1288.762726 0.5360 BFGS: 220 16:05:02 -1288.792840 0.5336 BFGS: 221 16:05:02 -1288.822789 0.5311 BFGS: 222 16:05:02 -1288.852573 0.5287 BFGS: 223 16:05:03 -1288.882194 0.5264 BFGS: 224 16:05:03 -1288.911651 0.5240 BFGS: 225 16:05:03 -1288.940946 0.5216 BFGS: 226 16:05:04 -1288.970080 0.5193 BFGS: 227 16:05:04 -1288.999053 0.5169 BFGS: 228 16:05:05 -1289.027866 0.5146 BFGS: 229 16:05:05 -1289.056519 0.5122 BFGS: 230 16:05:06 -1289.085014 0.5099 BFGS: 231 16:05:06 -1289.113351 0.5076 BFGS: 232 16:05:07 -1289.141531 0.5053 BFGS: 233 16:05:07 -1289.169555 0.5030 BFGS: 234 16:05:08 -1289.197424 0.5008 BFGS: 235 16:05:09 -1289.225137 0.4985 BFGS: 236 16:05:09 -1289.252697 0.4962 BFGS: 237 16:05:10 -1289.280103 0.4940 BFGS: 238 16:05:10 -1289.307356 0.4918 BFGS: 239 16:05:11 -1289.334458 0.4895 BFGS: 240 16:05:11 -1289.361409 0.4873 BFGS: 241 16:05:11 -1289.388209 0.4851 BFGS: 242 16:05:12 -1289.414859 0.4829 BFGS: 243 16:05:12 -1289.441361 0.4807 BFGS: 244 16:05:12 -1289.467714 0.4786 BFGS: 245 16:05:13 -1289.493920 0.4764 BFGS: 246 16:05:13 -1289.519979 0.4742 BFGS: 247 16:05:13 -1289.545892 0.4721 BFGS: 248 16:05:14 -1289.571659 0.4699 BFGS: 249 16:05:14 -1289.597282 0.4678 BFGS: 250 16:05:15 -1289.622761 0.4657 BFGS: 251 16:05:15 -1289.648096 0.4636 BFGS: 252 16:05:15 -1289.673289 0.4615 BFGS: 253 16:05:16 -1289.698340 0.4594 BFGS: 254 16:05:16 -1289.723250 0.4573 BFGS: 255 16:05:17 -1289.748020 0.4552 BFGS: 256 16:05:17 -1289.772650 0.4532 BFGS: 257 16:05:18 -1289.797141 0.4511 BFGS: 258 16:05:19 -1289.821493 0.4491 BFGS: 259 16:05:19 -1289.845707 0.4470 BFGS: 260 16:05:20 -1289.869785 0.4450 BFGS: 261 16:05:20 -1289.893726 0.4430 BFGS: 262 16:05:21 -1289.917532 0.4410 BFGS: 263 16:05:21 -1289.941203 0.4390 BFGS: 264 16:05:22 -1289.964739 0.4370 BFGS: 265 16:05:22 -1289.988142 0.4350 BFGS: 266 16:05:23 -1290.011412 0.4330 BFGS: 267 16:05:23 -1290.034549 0.4311 BFGS: 268 16:05:24 -1290.057555 0.4291 BFGS: 269 16:05:24 -1290.080431 0.4272 BFGS: 270 16:05:25 -1290.103175 0.4252 BFGS: 271 16:05:25 -1290.125791 0.4233 BFGS: 272 16:05:26 -1290.148278 0.4214 BFGS: 273 16:05:26 -1290.170636 0.4195 BFGS: 274 16:05:27 -1290.192868 0.4176 BFGS: 275 16:05:27 -1290.214972 0.4157 BFGS: 276 16:05:28 -1290.236951 0.4138 BFGS: 277 16:05:28 -1290.258804 0.4119 BFGS: 278 16:05:28 -1290.280533 0.4101 BFGS: 279 16:05:29 -1290.302138 0.4082 BFGS: 280 16:05:29 -1290.323620 0.4063 BFGS: 281 16:05:29 -1290.344979 0.4045 BFGS: 282 16:05:30 -1290.366216 0.4027 BFGS: 283 16:05:30 -1290.387332 0.4009 BFGS: 284 16:05:30 -1290.408328 0.3990 BFGS: 285 16:05:31 -1290.429204 0.3972 BFGS: 286 16:05:31 -1290.449961 0.3954 BFGS: 287 16:05:32 -1290.470600 0.3937 BFGS: 288 16:05:32 -1290.491120 0.3919 BFGS: 289 16:05:32 -1290.511523 0.3901 BFGS: 290 16:05:33 -1290.531810 0.3883 BFGS: 291 16:05:33 -1290.551980 0.3866 BFGS: 292 16:05:34 -1290.572035 0.3848 BFGS: 293 16:05:34 -1290.591975 0.3831 BFGS: 294 16:05:35 -1290.611801 0.3814 BFGS: 295 16:05:35 -1290.631512 0.3796 BFGS: 296 16:05:35 -1290.651110 0.3779 BFGS: 297 16:05:36 -1290.670595 0.3762 BFGS: 298 16:05:36 -1290.689969 0.3745 BFGS: 299 16:05:37 -1290.709234 0.3728 BFGS: 300 16:05:37 -1290.728389 0.3712 BFGS: 301 16:05:37 -1290.747435 0.3695 BFGS: 302 16:05:38 -1290.766372 0.3679 BFGS: 303 16:05:39 -1290.785200 0.3662 BFGS: 304 16:05:39 -1290.803920 0.3646 BFGS: 305 16:05:40 -1290.822531 0.3629 BFGS: 306 16:05:40 -1290.841033 0.3613 BFGS: 307 16:05:41 -1290.859427 0.3597 BFGS: 308 16:05:41 -1290.877717 0.3580 BFGS: 309 16:05:42 -1290.895903 0.3565 BFGS: 310 16:05:42 -1290.913985 0.3549 BFGS: 311 16:05:43 -1290.931965 0.3533 BFGS: 312 16:05:44 -1290.949842 0.3517 BFGS: 313 16:05:44 -1290.967618 0.3501 BFGS: 314 16:05:45 -1290.985292 0.3486 BFGS: 315 16:05:45 -1291.002865 0.3470 BFGS: 316 16:05:46 -1291.020338 0.3455 BFGS: 317 16:05:46 -1291.037711 0.3439 BFGS: 318 16:05:47 -1291.054985 0.3424 BFGS: 319 16:05:47 -1291.072159 0.3409 BFGS: 320 16:05:48 -1291.089235 0.3393 BFGS: 321 16:05:48 -1291.106214 0.3378 BFGS: 322 16:05:49 -1291.123094 0.3363 BFGS: 323 16:05:49 -1291.139878 0.3348 BFGS: 324 16:05:49 -1291.156566 0.3333 BFGS: 325 16:05:50 -1291.173157 0.3318 BFGS: 326 16:05:51 -1291.189653 0.3303 BFGS: 327 16:05:51 -1291.206054 0.3288 BFGS: 328 16:05:52 -1291.222360 0.3273 BFGS: 329 16:05:52 -1291.238572 0.3259 BFGS: 330 16:05:53 -1291.254691 0.3244 BFGS: 331 16:05:53 -1291.270717 0.3229 BFGS: 332 16:05:54 -1291.286650 0.3215 BFGS: 333 16:05:54 -1291.302492 0.3200 BFGS: 334 16:05:55 -1291.318241 0.3186 BFGS: 335 16:05:55 -1291.333900 0.3171 BFGS: 336 16:05:56 -1291.349468 0.3157 BFGS: 337 16:05:57 -1291.364946 0.3143 BFGS: 338 16:05:57 -1291.380335 0.3128 BFGS: 339 16:05:58 -1291.395634 0.3114 BFGS: 340 16:05:58 -1291.410845 0.3100 BFGS: 341 16:05:59 -1291.425968 0.3086 BFGS: 342 16:06:00 -1291.441003 0.3072 BFGS: 343 16:06:00 -1291.455952 0.3058 BFGS: 344 16:06:01 -1291.470813 0.3044 BFGS: 345 16:06:01 -1291.485588 0.3030 BFGS: 346 16:06:02 -1291.500278 0.3017 BFGS: 347 16:06:02 -1291.514883 0.3003 BFGS: 348 16:06:02 -1291.529403 0.2989 BFGS: 349 16:06:02 -1291.543838 0.2976 BFGS: 350 16:06:02 -1291.558190 0.2962 BFGS: 351 16:06:03 -1291.572459 0.2949 BFGS: 352 16:06:03 -1291.586645 0.2935 BFGS: 353 16:06:03 -1291.600749 0.2922 BFGS: 354 16:06:03 -1291.614771 0.2909 BFGS: 355 16:06:03 -1291.628711 0.2895 BFGS: 356 16:06:04 -1291.642571 0.2882 BFGS: 357 16:06:04 -1291.656351 0.2869 BFGS: 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0.1676 BFGS: 692 16:07:42 -1294.662047 0.1670 BFGS: 693 16:07:42 -1294.676991 0.1664 BFGS: 694 16:07:43 -1294.691681 0.1658 BFGS: 695 16:07:43 -1294.706152 0.1652 BFGS: 696 16:07:43 -1294.720420 0.1646 BFGS: 697 16:07:43 -1294.734502 0.1639 BFGS: 698 16:07:43 -1294.748408 0.1633 BFGS: 699 16:07:44 -1294.762150 0.1626 BFGS: 700 16:07:44 -1294.775736 0.1618 BFGS: 701 16:07:44 -1294.789173 0.1611 BFGS: 702 16:07:44 -1294.802466 0.1603 BFGS: 703 16:07:44 -1294.815621 0.1594 BFGS: 704 16:07:45 -1294.828642 0.1585 BFGS: 705 16:07:45 -1294.841533 0.1576 BFGS: 706 16:07:46 -1294.854297 0.1567 BFGS: 707 16:07:46 -1294.866936 0.1557 BFGS: 708 16:07:46 -1294.879453 0.1547 BFGS: 709 16:07:47 -1294.891849 0.1537 BFGS: 710 16:07:47 -1294.904126 0.1526 BFGS: 711 16:07:47 -1294.916285 0.1515 BFGS: 712 16:07:48 -1294.928325 0.1503 BFGS: 713 16:07:48 -1294.940247 0.1492 BFGS: 714 16:07:48 -1294.952053 0.1480 BFGS: 715 16:07:49 -1294.963740 0.1468 BFGS: 716 16:07:49 -1294.975309 0.1455 BFGS: 717 16:07:50 -1294.986760 0.1443 BFGS: 718 16:07:50 -1294.998092 0.1436 BFGS: 719 16:07:50 -1295.009303 0.1448 BFGS: 720 16:07:50 -1295.020394 0.1458 BFGS: 721 16:07:51 -1295.031363 0.1466 BFGS: 722 16:07:51 -1295.042208 0.1473 BFGS: 723 16:07:52 -1295.052929 0.1478 BFGS: 724 16:07:52 -1295.063524 0.1482 BFGS: 725 16:07:52 -1295.073992 0.1485 BFGS: 726 16:07:52 -1295.084332 0.1487 BFGS: 727 16:07:52 -1295.094541 0.1487 BFGS: 728 16:07:53 -1295.104619 0.1486 BFGS: 729 16:07:53 -1295.114564 0.1483 BFGS: 730 16:07:53 -1295.124375 0.1480 BFGS: 731 16:07:53 -1295.134049 0.1475 BFGS: 732 16:07:53 -1295.143585 0.1470 BFGS: 733 16:07:54 -1295.152982 0.1463 BFGS: 734 16:07:54 -1295.162237 0.1455 BFGS: 735 16:07:54 -1295.171350 0.1447 BFGS: 736 16:07:54 -1295.180319 0.1437 BFGS: 737 16:07:55 -1295.189141 0.1426 BFGS: 738 16:07:55 -1295.197816 0.1415 BFGS: 739 16:07:55 -1295.206342 0.1402 BFGS: 740 16:07:55 -1295.214717 0.1389 BFGS: 741 16:07:55 -1295.222939 0.1375 BFGS: 742 16:07:56 -1295.231007 0.1360 BFGS: 743 16:07:56 -1295.238920 0.1344 BFGS: 744 16:07:56 -1295.246676 0.1328 BFGS: 745 16:07:56 -1295.254273 0.1310 BFGS: 746 16:07:57 -1295.261709 0.1292 BFGS: 747 16:07:57 -1295.268984 0.1274 BFGS: 748 16:07:57 -1295.276096 0.1254 BFGS: 749 16:07:58 -1295.283043 0.1234 BFGS: 750 16:07:58 -1295.289824 0.1213 BFGS: 751 16:07:58 -1295.296437 0.1192 BFGS: 752 16:07:59 -1295.302881 0.1170 BFGS: 753 16:07:59 -1295.309155 0.1147 BFGS: 754 16:07:59 -1295.315256 0.1124 BFGS: 755 16:08:00 -1295.321185 0.1100 BFGS: 756 16:08:00 -1295.326938 0.1075 BFGS: 757 16:08:00 -1295.332515 0.1050 BFGS: 758 16:08:01 -1295.337915 0.1024 BFGS: 759 16:08:01 -1295.343136 0.0997 BFGS: 760 16:08:01 -1295.348177 0.0970 BFGS: 761 16:08:01 -1295.353036 0.0943 BFGS: 762 16:08:01 -1295.357712 0.0915 BFGS: 763 16:08:01 -1295.362204 0.0886 BFGS: 764 16:08:02 -1295.366510 0.0857 BFGS: 765 16:08:02 -1295.370630 0.0827 BFGS: 766 16:08:02 -1295.374560 0.0796 BFGS: 767 16:08:03 -1295.378302 0.0765 BFGS: 768 16:08:03 -1295.381852 0.0733 BFGS: 769 16:08:03 -1295.385209 0.0701 BFGS: 770 16:08:03 -1295.388373 0.0668 BFGS: 771 16:08:04 -1295.391341 0.0635 BFGS: 772 16:08:04 -1295.394112 0.0601 BFGS: 773 16:08:04 -1295.396686 0.0566 BFGS: 774 16:08:04 -1295.399059 0.0530 BFGS: 775 16:08:04 -1295.401231 0.0494 BFGS: 776 16:08:05 -1295.403201 0.0457 BFGS: 777 16:08:05 -1295.404965 0.0419 BFGS: 778 16:08:05 -1295.406523 0.0380 BFGS: 779 16:08:06 -1295.407879 0.0339 BFGS: 780 16:08:06 -1295.409037 0.0304 BFGS: 781 16:08:06 -1295.410001 0.0278 BFGS: 782 16:08:07 -1295.410778 0.0251 BFGS: 783 16:08:07 -1295.411378 0.0226 BFGS: 784 16:08:07 -1295.411813 0.0244 BFGS: 785 16:08:08 -1295.412109 0.0258 BFGS: 786 16:08:08 -1295.412326 0.0265 BFGS: 787 16:08:08 -1295.412537 0.0256 BFGS: 788 16:08:08 -1295.413133 0.0207 BFGS: 789 16:08:09 -1295.413842 0.0172 BFGS: 790 16:08:09 -1295.414303 0.0174 BFGS: 791 16:08:09 -1295.414444 0.0133 BFGS: 792 16:08:09 -1295.414475 0.0104 BFGS: 793 16:08:10 -1295.414504 0.0075 BFGS: 794 16:08:10 -1295.414551 0.0030 BFGS: 795 16:08:10 -1295.414592 0.0023 BFGS: 796 16:08:11 -1295.414611 0.0022 BFGS: 797 16:08:11 -1295.414615 0.0013 BFGS: 798 16:08:12 -1295.414616 0.0007 BFGS: 799 16:08:12 -1295.414616 0.0003 BFGS: 800 16:08:13 -1295.414616 0.0001 BFGS: 801 16:08:13 -1295.414616 0.0001 BFGS: 802 16:08:13 -1295.414616 0.0000 BFGS: 803 16:08:14 -1295.414616 0.0000 BFGS: 804 16:08:14 -1295.414616 0.0000 BFGS: 805 16:08:14 -1295.414616 0.0000 BFGS: 806 16:08:14 -1295.414616 0.0000 BFGS: 807 16:08:15 -1295.414616 0.0000 BFGS: 808 16:08:15 -1295.414616 0.0000 BFGS: 809 16:08:15 -1295.414616 0.0000 BFGS: 810 16:08:16 -1295.414616 0.0000 BFGS: 811 16:08:16 -1295.414616 0.0000 BFGS: 812 16:08:16 -1295.414616 0.0000 BFGS: 813 16:08:16 -1295.414616 0.0000 BFGS: 814 16:08:17 -1295.414616 0.0000 BFGS: 815 16:08:17 -1295.414616 0.0000 Minimization converged after 815 steps. Maximum force component: 6.495937418234494e-09 eV/Angstrom Maximum stress component: 1.466930340445686e-10 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 = [[0.10890068 0.89109932 0.14946702] [0.10890068 0.21780136 0.14946702] [0.78219864 0.89109932 0.14946702] [0.89109932 0.10890068 0.85053298] [0.21780136 0.10890068 0.85053298] [0.89109932 0.78219864 0.85053298] [0.77556735 0.22443265 0.48280035] [0.77556735 0.55113469 0.48280035] [0.44886531 0.22443265 0.48280035] [0.55776599 0.44223401 0.18386632] [0.88446802 0.44223401 0.18386632] [0.55776599 0.11553198 0.18386632] [0.44223401 0.55776599 0.81613368] [0.44223401 0.88446802 0.81613368] [0.11553198 0.55776599 0.81613368] [0.22443265 0.77556735 0.51719965] [0.55113469 0.77556735 0.51719965] [0.22443265 0.44886531 0.51719965] [0.14527352 0.85472648 0.1091389 ] [0.14527352 0.29054705 0.1091389 ] [0.70945295 0.85472648 0.1091389 ] [0.85472648 0.14527352 0.8908611 ] [0.29054705 0.14527352 0.8908611 ] [0.85472648 0.70945295 0.8908611 ] [0.81194019 0.18805981 0.44247223] [0.81194019 0.62388038 0.44247223] [0.37611962 0.18805981 0.44247223] [0.52139314 0.47860686 0.22419444] [0.95721371 0.47860686 0.22419444] [0.52139314 0.04278629 0.22419444] [0.47860686 0.52139314 0.77580556] [0.47860686 0.95721371 0.77580556] [0.04278629 0.52139314 0.77580556] [0.18805981 0.81194019 0.55752777] [0.62388038 0.81194019 0.55752777] [0.18805981 0.37611962 0.55752777] [0.69635782 0.12438827 0.15738224] [0.87561173 0.57196955 0.15738224] [0.42803045 0.30364218 0.15738224] [0.12438827 0.69635782 0.84261776] [0.57196955 0.87561173 0.84261776] [0.30364218 0.42803045 0.84261776] [0.36302449 0.4577216 0.49071557] [0.5422784 0.90530289 0.49071557] [0.09469711 0.63697551 0.49071557] [0.79105494 0.02969116 0.1759511 ] [0.23863622 0.20894506 0.1759511 ] [0.97030884 0.76136378 0.1759511 ] [0.02969116 0.79105494 0.8240489 ] [0.20894506 0.23863622 0.8240489 ] [0.76136378 0.97030884 0.8240489 ] [0.4577216 0.36302449 0.50928443] [0.90530289 0.5422784 0.50928443] [0.63697551 0.09469711 0.50928443] [0.30364218 0.87561173 0.84261776] [0.12438827 0.42803045 0.84261776] [0.57196955 0.69635782 0.84261776] [0.87561173 0.30364218 0.15738224] [0.42803045 0.12438827 0.15738224] [0.69635782 0.57196955 0.15738224] [0.97030884 0.20894506 0.1759511 ] [0.79105494 0.76136378 0.1759511 ] [0.23863622 0.02969116 0.1759511 ] [0.5422784 0.63697551 0.49071557] [0.09469711 0.4577216 0.49071557] [0.36302449 0.90530289 0.49071557] [0.63697551 0.5422784 0.50928443] [0.4577216 0.09469711 0.50928443] [0.90530289 0.36302449 0.50928443] [0.20894506 0.97030884 0.8240489 ] [0.76136378 0.79105494 0.8240489 ] [0.02969116 0.23863622 0.8240489 ] [0.60939273 0.06155262 0.11596893] [0.93844738 0.54784011 0.11596893] [0.45215989 0.39060727 0.11596893] [0.06155262 0.60939273 0.88403107] [0.54784011 0.93844738 0.88403107] [0.39060727 0.45215989 0.88403107] [0.2760594 0.39488595 0.44930227] [0.60511405 0.88117345 0.44930227] [0.11882655 0.7239406 0.44930227] [0.72821929 0.94272607 0.2173644 ] [0.21450678 0.27178071 0.2173644 ] [0.05727393 0.78549322 0.2173644 ] [0.94272607 0.72821929 0.7826356 ] [0.27178071 0.21450678 0.7826356 ] [0.78549322 0.05727393 0.7826356 ] [0.39488595 0.2760594 0.55069773] [0.88117345 0.60511405 0.55069773] [0.7239406 0.11882655 0.55069773] [0.39060727 0.93844738 0.88403107] [0.06155262 0.45215989 0.88403107] [0.54784011 0.60939273 0.88403107] [0.93844738 0.39060727 0.11596893] [0.45215989 0.06155262 0.11596893] [0.60939273 0.54784011 0.11596893] [0.05727393 0.27178071 0.2173644 ] [0.72821929 0.78549322 0.2173644 ] [0.21450678 0.94272607 0.2173644 ] [0.60511405 0.7239406 0.44930227] [0.11882655 0.39488595 0.44930227] [0.2760594 0.88117345 0.44930227] [0.7239406 0.60511405 0.55069773] [0.39488595 0.11882655 0.55069773] [0.88117345 0.2760594 0.55069773] [0.27178071 0.05727393 0.7826356 ] [0.78549322 0.72821929 0.7826356 ] [0.94272607 0.21450678 0.7826356 ] [0.62590378 0.68440191 0.09210396] [0.31559809 0.94150187 0.09210396] [0.05849813 0.37409622 0.09210396] [0.68440191 0.62590378 0.90789604] [0.94150187 0.31559809 0.90789604] [0.37409622 0.05849813 0.90789604] [0.29257045 0.01773525 0.42543729] [0.98226475 0.2748352 0.42543729] [0.7251648 0.70742955 0.42543729] [0.35106858 0.95923711 0.24122938] [0.60816853 0.64893142 0.24122938] [0.04076289 0.39183147 0.24122938] [0.95923711 0.35106858 0.75877062] [0.64893142 0.60816853 0.75877062] [0.39183147 0.04076289 0.75877062] [0.01773525 0.29257045 0.57456271] [0.2748352 0.98226475 0.57456271] [0.70742955 0.7251648 0.57456271] [0.37409622 0.31559809 0.90789604] [0.68440191 0.05849813 0.90789604] [0.94150187 0.62590378 0.90789604] [0.31559809 0.37409622 0.09210396] [0.05849813 0.68440191 0.09210396] [0.62590378 0.94150187 0.09210396] [0.04076289 0.64893142 0.24122938] [0.35106858 0.39183147 0.24122938] [0.60816853 0.95923711 0.24122938] [0.98226475 0.70742955 0.42543729] [0.7251648 0.01773525 0.42543729] [0.29257045 0.2748352 0.42543729] [0.70742955 0.98226475 0.57456271] [0.01773525 0.7251648 0.57456271] [0.2748352 0.29257045 0.57456271] [0.64893142 0.04076289 0.75877062] [0.39183147 0.35106858 0.75877062] [0.95923711 0.60816853 0.75877062] [0.48850764 0.82401348 0.06475274] [0.17598652 0.66449415 0.06475274] [0.33550585 0.51149236 0.06475274] [0.82401348 0.48850764 0.93524726] [0.66449415 0.17598652 0.93524726] [0.51149236 0.33550585 0.93524726] [0.1551743 0.15734682 0.39808608] [0.84265318 0.99782749 0.39808608] [0.00217251 0.8448257 0.39808608] [0.49068015 0.82184097 0.26858059] [0.33116082 0.50931985 0.26858059] [0.17815903 0.66883918 0.26858059] [0.82184097 0.49068015 0.73141941] [0.50931985 0.33116082 0.73141941] [0.66883918 0.17815903 0.73141941] [0.15734682 0.1551743 0.60191392] [0.99782749 0.84265318 0.60191392] [0.8448257 0.00217251 0.60191392] [0.51149236 0.17598652 0.93524726] [0.82401348 0.33550585 0.93524726] [0.66449415 0.48850764 0.93524726] [0.17598652 0.51149236 0.06475274] [0.33550585 0.82401348 0.06475274] [0.48850764 0.66449415 0.06475274] [0.17815903 0.50931985 0.26858059] [0.49068015 0.66883918 0.26858059] [0.33116082 0.82184097 0.26858059] [0.84265318 0.8448257 0.39808608] [0.00217251 0.15734682 0.39808608] [0.1551743 0.99782749 0.39808608] [0.8448257 0.84265318 0.60191392] [0.15734682 0.00217251 0.60191392] [0.99782749 0.1551743 0.60191392] [0.50931985 0.17815903 0.73141941] [0.66883918 0.49068015 0.73141941] [0.82184097 0.33116082 0.73141941]] cellpar = Cell([[9.293454168689575, 5.5853325448153e-18, -1.7621689645352898e-36], [-4.646727084344787, 8.048367398991632, -3.611938109310973e-36], [-4.1141421642175915e-37, -1.1019580662056917e-35, 31.924122667767193]]) forces = [[-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [-3.89587469e-26 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-2.10987930e-26 4.77118143e-10 3.05932495e-09] [-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 1.41213873e-25 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-1.32855121e-25 4.77118143e-10 3.05932495e-09] [-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [-8.22987835e-26 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-8.11563330e-26 4.77118143e-10 3.05932495e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 6.75073306e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-1.61177980e-25 2.97852164e-09 3.43538248e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 1.61177980e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [ 2.52412326e-25 2.97852164e-09 3.43538248e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 4.01408140e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-6.41638300e-25 2.97852164e-09 3.43538248e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09]] stress = [ 7.38738001e-11 7.38738001e-11 -1.46693034e-10 1.02360083e-46 2.81303100e-47 5.97215902e-26] energy per atom = -7.196747869352308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0