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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 16:03:46 -749.649533 11.1902 BFGS: 1 16:03:47 -774.788493 5.3290 BFGS: 2 16:03:47 -799.685331 4.3932 BFGS: 3 16:03:48 -819.769419 3.7875 BFGS: 4 16:03:48 -837.007511 3.2031 BFGS: 5 16:03:49 -854.221699 19.1279 BFGS: 6 16:03:49 -869.144233 27.3250 BFGS: 7 16:03:49 -894.924212 13.5794 BFGS: 8 16:03:50 -914.843708 7.9459 BFGS: 9 16:03:50 -927.062793 5.9717 BFGS: 10 16:03:51 -935.291646 4.0920 BFGS: 11 16:03:51 -940.472929 3.0138 BFGS: 12 16:03:52 -944.088272 2.4675 BFGS: 13 16:03:52 -946.792743 2.2514 BFGS: 14 16:03:53 -948.839555 2.1617 BFGS: 15 16:03:54 -950.360580 2.0754 BFGS: 16 16:03:54 -951.467110 1.9895 BFGS: 17 16:03:55 -952.303548 1.9099 BFGS: 18 16:03:55 -953.355504 1.8528 BFGS: 19 16:03:56 -952.398248 5.6584 BFGS: 20 16:03:57 -953.835787 1.8049 BFGS: 21 16:03:57 -954.274052 1.7657 BFGS: 22 16:03:58 -954.950881 1.7091 BFGS: 23 16:03:58 -955.567336 1.7161 BFGS: 24 16:03:59 -956.140154 1.9424 BFGS: 25 16:04:00 -956.675116 2.1460 BFGS: 26 16:04:00 -957.175483 2.3369 BFGS: 27 16:04:01 -957.644312 2.5187 BFGS: 28 16:04:01 -958.085386 2.6914 BFGS: 29 16:04:02 -958.503543 2.8525 BFGS: 30 16:04:03 -958.904567 2.9982 BFGS: 31 16:04:03 -959.285443 3.1205 BFGS: 32 16:04:04 -959.641146 3.2124 BFGS: 33 16:04:05 -959.980631 3.2746 BFGS: 34 16:04:05 -960.309543 3.3092 BFGS: 35 16:04:06 -960.630973 3.3196 BFGS: 36 16:04:06 -960.946259 3.3092 BFGS: 37 16:04:07 -961.255670 3.2817 BFGS: 38 16:04:08 -961.558924 3.2407 BFGS: 39 16:04:09 -961.855576 3.1892 BFGS: 40 16:04:10 -962.145296 3.1300 BFGS: 41 16:04:11 -962.428059 3.0654 BFGS: 42 16:04:11 -962.704254 2.9973 BFGS: 43 16:04:12 -962.974724 2.9272 BFGS: 44 16:04:13 -963.240719 2.8561 BFGS: 45 16:04:13 -963.503799 2.7849 BFGS: 46 16:04:14 -963.765699 2.7141 BFGS: 47 16:04:14 -964.028179 2.6441 BFGS: 48 16:04:15 -964.292876 2.5750 BFGS: 49 16:04:15 -964.561184 2.5069 BFGS: 50 16:04:16 -964.834130 2.4399 BFGS: 51 16:04:16 -965.112259 2.3741 BFGS: 52 16:04:16 -965.395472 2.3094 BFGS: 53 16:04:17 -965.682751 2.2460 BFGS: 54 16:04:17 -965.971532 2.1847 BFGS: 55 16:04:17 -966.257953 2.1275 BFGS: 56 16:04:18 -966.539073 2.0738 BFGS: 57 16:04:18 -966.812229 2.0226 BFGS: 58 16:04:18 -967.075157 1.9729 BFGS: 59 16:04:19 -967.326379 1.9238 BFGS: 60 16:04:19 -967.565518 1.8747 BFGS: 61 16:04:20 -967.793439 1.8254 BFGS: 62 16:04:20 -968.012049 1.7754 BFGS: 63 16:04:21 -968.223808 1.7249 BFGS: 64 16:04:21 -968.431182 1.6736 BFGS: 65 16:04:21 -968.636302 1.6218 BFGS: 66 16:04:22 -968.840887 1.5694 BFGS: 67 16:04:22 -969.046311 1.5166 BFGS: 68 16:04:23 -969.253682 1.4635 BFGS: 69 16:04:23 -969.463913 1.4100 BFGS: 70 16:04:24 -969.677767 1.3564 BFGS: 71 16:04:24 -969.895884 1.3025 BFGS: 72 16:04:24 -970.118812 1.2593 BFGS: 73 16:04:25 -970.347025 1.2783 BFGS: 74 16:04:25 -970.580939 1.2950 BFGS: 75 16:04:26 -970.820934 1.3095 BFGS: 76 16:04:26 -971.067359 1.3219 BFGS: 77 16:04:27 -971.320549 1.3321 BFGS: 78 16:04:27 -971.580830 1.3403 BFGS: 79 16:04:27 -971.848530 1.3464 BFGS: 80 16:04:27 -972.123984 1.3504 BFGS: 81 16:04:28 -972.407537 1.3523 BFGS: 82 16:04:28 -972.699549 1.3520 BFGS: 83 16:04:28 -973.000395 1.3496 BFGS: 84 16:04:28 -973.310470 1.3449 BFGS: 85 16:04:29 -973.630190 1.3378 BFGS: 86 16:04:29 -973.959989 1.3283 BFGS: 87 16:04:29 -974.300317 1.3161 BFGS: 88 16:04:29 -974.651641 1.3011 BFGS: 89 16:04:30 -975.014439 1.2832 BFGS: 90 16:04:30 -975.389189 1.2621 BFGS: 91 16:04:30 -975.776369 1.2375 BFGS: 92 16:04:31 -976.176432 1.2091 BFGS: 93 16:04:31 -976.589801 1.1766 BFGS: 94 16:04:31 -977.016837 1.1395 BFGS: 95 16:04:31 -977.457816 1.0973 BFGS: 96 16:04:32 -977.912889 1.0495 BFGS: 97 16:04:32 -978.382033 0.9953 BFGS: 98 16:04:32 -978.865001 0.9340 BFGS: 99 16:04:33 -979.361250 0.8646 BFGS: 100 16:04:33 -979.869880 0.7860 BFGS: 101 16:04:33 -980.389581 0.7023 BFGS: 102 16:04:34 -980.918663 0.7162 BFGS: 103 16:04:34 -981.455311 0.7269 BFGS: 104 16:04:35 -981.965521 0.7294 BFGS: 105 16:04:35 -982.556529 0.9498 BFGS: 106 16:04:35 -983.110040 0.6085 BFGS: 107 16:04:36 -983.524513 0.5422 BFGS: 108 16:04:36 -983.980989 0.6020 BFGS: 109 16:04:36 -984.412845 0.6627 BFGS: 110 16:04:37 -984.831736 0.7163 BFGS: 111 16:04:37 -985.252152 0.7596 BFGS: 112 16:04:38 -985.671393 0.9435 BFGS: 113 16:04:38 -986.067956 1.1233 BFGS: 114 16:04:39 -986.482487 1.2430 BFGS: 115 16:04:39 -986.977019 1.2877 BFGS: 116 16:04:39 -987.558573 1.4275 BFGS: 117 16:04:40 -988.172585 1.5581 BFGS: 118 16:04:40 -988.852461 1.6058 BFGS: 119 16:04:40 -989.516479 1.5549 BFGS: 120 16:04:41 -990.221711 1.3558 BFGS: 121 16:04:41 -990.568926 1.1973 BFGS: 122 16:04:42 -990.890515 0.8804 BFGS: 123 16:04:42 -991.034556 0.8138 BFGS: 124 16:04:42 -991.132531 0.7843 BFGS: 125 16:04:43 -991.169141 0.7846 BFGS: 126 16:04:43 -991.252016 0.7900 BFGS: 127 16:04:43 -991.321494 0.7875 BFGS: 128 16:04:44 -991.389780 0.7711 BFGS: 129 16:04:44 -991.460524 0.7428 BFGS: 130 16:04:44 -991.534242 0.7060 BFGS: 131 16:04:45 -991.610300 0.6638 BFGS: 132 16:04:45 -991.687731 0.6185 BFGS: 133 16:04:46 -991.765541 0.5730 BFGS: 134 16:04:46 -991.841154 0.5678 BFGS: 135 16:04:46 -991.913083 0.5601 BFGS: 136 16:04:47 -991.983372 0.5909 BFGS: 137 16:04:47 -992.053852 0.7154 BFGS: 138 16:04:48 -992.124008 0.8053 BFGS: 139 16:04:48 -992.193069 0.8687 BFGS: 140 16:04:48 -992.260948 0.9129 BFGS: 141 16:04:49 -992.327804 0.9429 BFGS: 142 16:04:49 -992.393812 0.9621 BFGS: 143 16:04:50 -992.459099 0.9727 BFGS: 144 16:04:50 -992.523747 0.9764 BFGS: 145 16:04:51 -992.587791 0.9743 BFGS: 146 16:04:51 -992.651235 0.9674 BFGS: 147 16:04:51 -992.713897 0.9563 BFGS: 148 16:04:51 -992.775265 0.9418 BFGS: 149 16:04:52 -992.835371 0.9242 BFGS: 150 16:04:52 -992.894223 0.9039 BFGS: 151 16:04:53 -992.951811 0.8812 BFGS: 152 16:04:53 -993.008108 0.8565 BFGS: 153 16:04:54 -993.063074 0.8298 BFGS: 154 16:04:54 -993.116664 0.8014 BFGS: 155 16:04:55 -993.168820 0.7715 BFGS: 156 16:04:55 -993.219481 0.7401 BFGS: 157 16:04:55 -993.268580 0.7322 BFGS: 158 16:04:55 -993.316043 0.7369 BFGS: 159 16:04:56 -993.361792 0.7410 BFGS: 160 16:04:56 -993.405747 0.7446 BFGS: 161 16:04:56 -993.447824 0.7478 BFGS: 162 16:04:56 -993.487936 0.7505 BFGS: 163 16:04:57 -993.526000 0.7527 BFGS: 164 16:04:57 -993.561931 0.7546 BFGS: 165 16:04:58 -993.595652 0.7561 BFGS: 166 16:04:58 -993.627092 0.7572 BFGS: 167 16:04:58 -993.656188 0.7579 BFGS: 168 16:04:59 -993.682891 0.7582 BFGS: 169 16:04:59 -993.707166 0.7581 BFGS: 170 16:05:00 -993.728994 0.7576 BFGS: 171 16:05:00 -993.748379 0.7566 BFGS: 172 16:05:00 -993.765349 0.7552 BFGS: 173 16:05:01 -993.779971 0.7532 BFGS: 174 16:05:01 -993.792355 0.7506 BFGS: 175 16:05:01 -993.802680 0.7472 BFGS: 176 16:05:01 -993.811218 0.7428 BFGS: 177 16:05:02 -993.818382 0.7369 BFGS: 178 16:05:02 -993.824849 0.7285 BFGS: 179 16:05:02 -993.831310 0.7127 BFGS: 180 16:05:02 -993.838836 0.6754 BFGS: 181 16:05:03 -993.847001 0.6144 BFGS: 182 16:05:03 -993.853899 0.5478 BFGS: 183 16:05:03 -993.857626 0.5110 BFGS: 184 16:05:03 -993.859588 0.4994 BFGS: 185 16:05:03 -993.861050 0.4980 BFGS: 186 16:05:04 -993.862304 0.5025 BFGS: 187 16:05:04 -993.863277 0.5095 BFGS: 188 16:05:04 -993.863902 0.5153 BFGS: 189 16:05:04 -993.864353 0.5194 BFGS: 190 16:05:05 -993.864736 0.5225 BFGS: 191 16:05:05 -993.865068 0.5245 BFGS: 192 16:05:05 -993.865286 0.5247 BFGS: 193 16:05:05 -993.865401 0.5234 BFGS: 194 16:05:05 -993.865463 0.5214 BFGS: 195 16:05:06 -993.865498 0.5191 BFGS: 196 16:05:06 -993.865523 0.5168 BFGS: 197 16:05:06 -993.865540 0.5149 BFGS: 198 16:05:07 -993.865551 0.5137 BFGS: 199 16:05:07 -993.865557 0.5132 BFGS: 200 16:05:07 -993.865562 0.5131 BFGS: 201 16:05:08 -993.865565 0.5132 BFGS: 202 16:05:08 -993.865568 0.5133 BFGS: 203 16:05:08 -993.865569 0.5135 BFGS: 204 16:05:09 -993.865570 0.5135 BFGS: 205 16:05:09 -993.865571 0.5135 BFGS: 206 16:05:09 -993.865571 0.5135 BFGS: 207 16:05:09 -993.865572 0.5134 BFGS: 208 16:05:10 -993.865572 0.5133 BFGS: 209 16:05:10 -993.865572 0.5133 BFGS: 210 16:05:10 -993.865572 0.5133 BFGS: 211 16:05:10 -993.865572 0.5133 BFGS: 212 16:05:11 -993.865572 0.5132 BFGS: 213 16:05:11 -993.865572 0.5132 BFGS: 214 16:05:12 -993.865572 0.5132 BFGS: 215 16:05:12 -993.865572 0.5132 BFGS: 216 16:05:13 -993.865572 0.5132 BFGS: 217 16:05:13 -993.865572 0.5132 BFGS: 218 16:05:14 -993.865572 0.5132 BFGS: 219 16:05:15 -993.865572 0.5132 BFGS: 220 16:05:15 -993.865572 0.5132 BFGS: 221 16:05:16 -993.865572 0.5132 BFGS: 222 16:05:16 -993.865572 0.5132 BFGS: 223 16:05:17 -993.865572 0.5132 BFGS: 224 16:05:18 -993.865572 0.5132 BFGS: 225 16:05:18 -993.865572 0.5131 BFGS: 226 16:05:19 -993.865572 0.5131 BFGS: 227 16:05:20 -993.865572 0.5131 BFGS: 228 16:05:20 -993.865573 0.5130 BFGS: 229 16:05:21 -993.865573 0.5129 BFGS: 230 16:05:21 -993.865575 0.5126 BFGS: 231 16:05:22 -993.865581 0.5123 BFGS: 232 16:05:23 -993.865594 0.5117 BFGS: 233 16:05:23 -993.865630 0.5108 BFGS: 234 16:05:24 -993.865722 0.5093 BFGS: 235 16:05:24 -993.865966 0.5069 BFGS: 236 16:05:25 -993.866603 0.5030 BFGS: 237 16:05:25 -993.868270 0.4965 BFGS: 238 16:05:26 -993.872623 0.5029 BFGS: 239 16:05:26 -993.883937 0.5323 BFGS: 240 16:05:26 -993.906687 0.5673 BFGS: 241 16:05:27 -993.934087 0.5901 BFGS: 242 16:05:27 -993.965625 0.6043 BFGS: 243 16:05:27 -994.000271 0.6124 BFGS: 244 16:05:28 -994.037207 0.6159 BFGS: 245 16:05:28 -994.075822 0.6159 BFGS: 246 16:05:28 -994.115647 0.6129 BFGS: 247 16:05:29 -994.156299 0.6075 BFGS: 248 16:05:29 -994.197454 0.6001 BFGS: 249 16:05:29 -994.238830 0.5910 BFGS: 250 16:05:30 -994.280180 0.5804 BFGS: 251 16:05:30 -994.321283 0.5685 BFGS: 252 16:05:30 -994.361943 0.5556 BFGS: 253 16:05:31 -994.401966 0.5417 BFGS: 254 16:05:31 -994.441180 0.5271 BFGS: 255 16:05:32 -994.479446 0.5117 BFGS: 256 16:05:32 -994.516665 0.4958 BFGS: 257 16:05:32 -994.552767 0.4793 BFGS: 258 16:05:32 -994.587691 0.4622 BFGS: 259 16:05:33 -994.621382 0.4447 BFGS: 260 16:05:33 -994.653790 0.4268 BFGS: 261 16:05:34 -994.684865 0.4085 BFGS: 262 16:05:34 -994.714564 0.3899 BFGS: 263 16:05:34 -994.742844 0.3709 BFGS: 264 16:05:35 -994.769669 0.3516 BFGS: 265 16:05:35 -994.795007 0.3321 BFGS: 266 16:05:35 -994.818825 0.3123 BFGS: 267 16:05:36 -994.841097 0.2923 BFGS: 268 16:05:36 -994.861798 0.2721 BFGS: 269 16:05:37 -994.880903 0.2516 BFGS: 270 16:05:37 -994.898390 0.2340 BFGS: 271 16:05:37 -994.914240 0.2377 BFGS: 272 16:05:37 -994.928432 0.2414 BFGS: 273 16:05:37 -994.940949 0.2451 BFGS: 274 16:05:38 -994.951775 0.2488 BFGS: 275 16:05:38 -994.960893 0.2525 BFGS: 276 16:05:38 -994.968290 0.2563 BFGS: 277 16:05:39 -994.973959 0.2600 BFGS: 278 16:05:39 -994.977897 0.2638 BFGS: 279 16:05:39 -994.980128 0.2674 BFGS: 280 16:05:39 -994.980778 0.2707 BFGS: 281 16:05:39 -994.980909 0.2693 BFGS: 282 16:05:39 -994.981086 0.2705 BFGS: 283 16:05:40 -994.981358 0.2708 BFGS: 284 16:05:40 -994.982612 0.2713 BFGS: 285 16:05:40 -994.984826 0.2710 BFGS: 286 16:05:41 -994.990139 0.2691 BFGS: 287 16:05:41 -994.996242 0.2669 BFGS: 288 16:05:41 -995.003375 0.2645 BFGS: 289 16:05:41 -995.011525 0.2621 BFGS: 290 16:05:42 -995.020569 0.2595 BFGS: 291 16:05:42 -995.030380 0.2570 BFGS: 292 16:05:42 -995.040844 0.2543 BFGS: 293 16:05:43 -995.051868 0.2516 BFGS: 294 16:05:43 -995.063374 0.2489 BFGS: 295 16:05:43 -995.075296 0.2461 BFGS: 296 16:05:44 -995.087578 0.2433 BFGS: 297 16:05:44 -995.100172 0.2405 BFGS: 298 16:05:44 -995.113035 0.2409 BFGS: 299 16:05:44 -995.126130 0.2430 BFGS: 300 16:05:45 -995.139422 0.2446 BFGS: 301 16:05:45 -995.152879 0.2457 BFGS: 302 16:05:45 -995.166472 0.2464 BFGS: 303 16:05:45 -995.180174 0.2468 BFGS: 304 16:05:46 -995.193958 0.2467 BFGS: 305 16:05:46 -995.207801 0.2463 BFGS: 306 16:05:46 -995.221680 0.2456 BFGS: 307 16:05:46 -995.235574 0.2447 BFGS: 308 16:05:47 -995.249461 0.2434 BFGS: 309 16:05:47 -995.263323 0.2419 BFGS: 310 16:05:47 -995.277142 0.2402 BFGS: 311 16:05:47 -995.290902 0.2383 BFGS: 312 16:05:47 -995.304585 0.2362 BFGS: 313 16:05:48 -995.318178 0.2339 BFGS: 314 16:05:48 -995.331667 0.2315 BFGS: 315 16:05:48 -995.345039 0.2289 BFGS: 316 16:05:48 -995.358282 0.2262 BFGS: 317 16:05:49 -995.371385 0.2233 BFGS: 318 16:05:49 -995.384338 0.2204 BFGS: 319 16:05:49 -995.397132 0.2173 BFGS: 320 16:05:49 -995.409758 0.2141 BFGS: 321 16:05:50 -995.422208 0.2108 BFGS: 322 16:05:50 -995.434475 0.2075 BFGS: 323 16:05:50 -995.446552 0.2040 BFGS: 324 16:05:50 -995.458434 0.2005 BFGS: 325 16:05:50 -995.470114 0.1970 BFGS: 326 16:05:51 -995.481588 0.1934 BFGS: 327 16:05:51 -995.492851 0.1897 BFGS: 328 16:05:51 -995.503900 0.1859 BFGS: 329 16:05:51 -995.514730 0.1822 BFGS: 330 16:05:52 -995.525338 0.1783 BFGS: 331 16:05:52 -995.535720 0.1745 BFGS: 332 16:05:52 -995.545875 0.1706 BFGS: 333 16:05:52 -995.555800 0.1667 BFGS: 334 16:05:53 -995.565492 0.1627 BFGS: 335 16:05:53 -995.574949 0.1587 BFGS: 336 16:05:53 -995.584170 0.1547 BFGS: 337 16:05:53 -995.593153 0.1507 BFGS: 338 16:05:54 -995.601896 0.1466 BFGS: 339 16:05:54 -995.610399 0.1426 BFGS: 340 16:05:54 -995.618659 0.1385 BFGS: 341 16:05:54 -995.626677 0.1344 BFGS: 342 16:05:54 -995.634451 0.1302 BFGS: 343 16:05:55 -995.641980 0.1261 BFGS: 344 16:05:55 -995.649264 0.1220 BFGS: 345 16:05:55 -995.656302 0.1178 BFGS: 346 16:05:56 -995.663093 0.1136 BFGS: 347 16:05:56 -995.669637 0.1095 BFGS: 348 16:05:57 -995.675934 0.1053 BFGS: 349 16:05:57 -995.681983 0.1011 BFGS: 350 16:05:58 -995.687784 0.0969 BFGS: 351 16:05:58 -995.693337 0.0927 BFGS: 352 16:05:58 -995.698641 0.0884 BFGS: 353 16:05:59 -995.703697 0.0842 BFGS: 354 16:05:59 -995.708504 0.0800 BFGS: 355 16:06:00 -995.713063 0.0758 BFGS: 356 16:06:00 -995.717372 0.0715 BFGS: 357 16:06:00 -995.721433 0.0673 BFGS: 358 16:06:01 -995.725244 0.0630 BFGS: 359 16:06:01 -995.728807 0.0588 BFGS: 360 16:06:01 -995.732121 0.0545 BFGS: 361 16:06:02 -995.735186 0.0503 BFGS: 362 16:06:02 -995.738003 0.0460 BFGS: 363 16:06:02 -995.740571 0.0418 BFGS: 364 16:06:02 -995.742891 0.0375 BFGS: 365 16:06:02 -995.744962 0.0333 BFGS: 366 16:06:03 -995.746785 0.0290 BFGS: 367 16:06:03 -995.748361 0.0248 BFGS: 368 16:06:03 -995.749688 0.0205 BFGS: 369 16:06:04 -995.750769 0.0163 BFGS: 370 16:06:04 -995.751602 0.0120 BFGS: 371 16:06:04 -995.752188 0.0078 BFGS: 372 16:06:04 -995.752528 0.0036 BFGS: 373 16:06:05 -995.752623 0.0002 BFGS: 374 16:06:05 -995.752623 0.0001 BFGS: 375 16:06:06 -995.752623 0.0001 BFGS: 376 16:06:06 -995.752623 0.0000 BFGS: 377 16:06:06 -995.752623 0.0000 BFGS: 378 16:06:07 -995.752623 0.0000 BFGS: 379 16:06:07 -995.752623 0.0000 BFGS: 380 16:06:07 -995.752623 0.0000 BFGS: 381 16:06:08 -995.752623 0.0000 BFGS: 382 16:06:08 -995.752623 0.0000 BFGS: 383 16:06:08 -995.752623 0.0000 BFGS: 384 16:06:08 -995.752623 0.0000 Minimization converged after 384 steps. Maximum force component: 5.4087900295671854e-09 eV/Angstrom Maximum stress component: 1.2097233396022677e-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 = [[0.07456462 0.92543538 0.13850289] [0.07456462 0.14912923 0.13850289] [0.85087077 0.92543538 0.13850289] [0.92543538 0.07456462 0.86149711] [0.14912923 0.07456462 0.86149711] [0.92543538 0.85087077 0.86149711] [0.74123128 0.25876872 0.47183622] [0.74123128 0.48246257 0.47183622] [0.51753743 0.25876872 0.47183622] [0.59210205 0.40789795 0.19483044] [0.8157959 0.40789795 0.19483044] [0.59210205 0.1842041 0.19483044] [0.40789795 0.59210205 0.80516956] [0.40789795 0.8157959 0.80516956] [0.1842041 0.59210205 0.80516956] [0.25876872 0.74123128 0.52816378] [0.48246257 0.74123128 0.52816378] [0.25876872 0.51753743 0.52816378] [0.11064581 0.88935419 0.08346171] [0.11064581 0.22129162 0.08346171] [0.77870838 0.88935419 0.08346171] [0.88935419 0.11064581 0.91653829] [0.22129162 0.11064581 0.91653829] [0.88935419 0.77870838 0.91653829] [0.77731248 0.22268752 0.41679505] [0.77731248 0.55462495 0.41679505] [0.44537505 0.22268752 0.41679505] [0.55602086 0.44397914 0.24987162] [0.88795829 0.44397914 0.24987162] [0.55602086 0.11204171 0.24987162] [0.44397914 0.55602086 0.75012838] [0.44397914 0.88795829 0.75012838] [0.11204171 0.55602086 0.75012838] [0.22268752 0.77731248 0.58320495] [0.55462495 0.77731248 0.58320495] [0.22268752 0.44537505 0.58320495] [0.68904747 0.12120662 0.15722747] [0.87879338 0.56784085 0.15722747] [0.43215915 0.31095253 0.15722747] [0.12120662 0.68904747 0.84277253] [0.56784085 0.87879338 0.84277253] [0.31095253 0.43215915 0.84277253] [0.35571413 0.45453995 0.4905608 ] [0.54546005 0.90117418 0.4905608 ] [0.09882582 0.64428587 0.4905608 ] [0.78787328 0.0223808 0.17610586] [0.23450752 0.21212672 0.17610586] [0.9776192 0.76549248 0.17610586] [0.0223808 0.78787328 0.82389414] [0.21212672 0.23450752 0.82389414] [0.76549248 0.9776192 0.82389414] [0.45453995 0.35571413 0.5094392 ] [0.90117418 0.54546005 0.5094392 ] [0.64428587 0.09882582 0.5094392 ] [0.31095253 0.87879338 0.84277253] [0.12120662 0.43215915 0.84277253] [0.56784085 0.68904747 0.84277253] [0.87879338 0.31095253 0.15722747] [0.43215915 0.12120662 0.15722747] [0.68904747 0.56784085 0.15722747] [0.9776192 0.21212672 0.17610586] [0.78787328 0.76549248 0.17610586] [0.23450752 0.0223808 0.17610586] [0.54546005 0.64428587 0.4905608 ] [0.09882582 0.45453995 0.4905608 ] [0.35571413 0.90117418 0.4905608 ] [0.64428587 0.54546005 0.5094392 ] [0.45453995 0.09882582 0.5094392 ] [0.90117418 0.35571413 0.5094392 ] [0.21212672 0.9776192 0.82389414] [0.76549248 0.78787328 0.82389414] [0.0223808 0.23450752 0.82389414] [0.6632213 0.14328799 0.09834836] [0.85671201 0.51993331 0.09834836] [0.48006669 0.3367787 0.09834836] [0.14328799 0.6632213 0.90165164] [0.51993331 0.85671201 0.90165164] [0.3367787 0.48006669 0.90165164] [0.32988797 0.47662133 0.43168169] [0.52337867 0.85326664 0.43168169] [0.14673336 0.67011203 0.43168169] [0.80995466 0.99655464 0.23498498] [0.18659998 0.19004534 0.23498498] [0.00344536 0.81340002 0.23498498] [0.99655464 0.80995466 0.76501502] [0.19004534 0.18659998 0.76501502] [0.81340002 0.00344536 0.76501502] [0.47662133 0.32988797 0.56831831] [0.85326664 0.52337867 0.56831831] [0.67011203 0.14673336 0.56831831] [0.3367787 0.85671201 0.90165164] [0.14328799 0.48006669 0.90165164] [0.51993331 0.6632213 0.90165164] [0.85671201 0.3367787 0.09834836] [0.48006669 0.14328799 0.09834836] [0.6632213 0.51993331 0.09834836] [0.00344536 0.19004534 0.23498498] [0.80995466 0.81340002 0.23498498] [0.18659998 0.99655464 0.23498498] [0.52337867 0.67011203 0.43168169] [0.14673336 0.47662133 0.43168169] [0.32988797 0.85326664 0.43168169] [0.67011203 0.52337867 0.56831831] [0.47662133 0.14673336 0.56831831] [0.85326664 0.32988797 0.56831831] [0.19004534 0.00344536 0.76501502] [0.81340002 0.80995466 0.76501502] [0.99655464 0.18659998 0.76501502] [0.63362985 0.67501328 0.07524077] [0.32498672 0.95861657 0.07524077] [0.04138343 0.36637015 0.07524077] [0.67501328 0.63362985 0.92475923] [0.95861657 0.32498672 0.92475923] [0.36637015 0.04138343 0.92475923] [0.30029652 0.00834662 0.4085741 ] [0.99165338 0.2919499 0.4085741 ] [0.7080501 0.69970348 0.4085741 ] [0.34167995 0.96696319 0.25809257] [0.62528324 0.65832005 0.25809257] [0.03303681 0.37471676 0.25809257] [0.96696319 0.34167995 0.74190743] [0.65832005 0.62528324 0.74190743] [0.37471676 0.03303681 0.74190743] [0.00834662 0.30029652 0.5914259 ] [0.2919499 0.99165338 0.5914259 ] [0.69970348 0.7080501 0.5914259 ] [0.36637015 0.32498672 0.92475923] [0.67501328 0.04138343 0.92475923] [0.95861657 0.63362985 0.92475923] [0.32498672 0.36637015 0.07524077] [0.04138343 0.67501328 0.07524077] [0.63362985 0.95861657 0.07524077] [0.03303681 0.65832005 0.25809257] [0.34167995 0.37471676 0.25809257] [0.62528324 0.96696319 0.25809257] [0.99165338 0.69970348 0.4085741 ] [0.7080501 0.00834662 0.4085741 ] [0.30029652 0.2919499 0.4085741 ] [0.69970348 0.99165338 0.5914259 ] [0.00834662 0.7080501 0.5914259 ] [0.2919499 0.30029652 0.5914259 ] [0.65832005 0.03303681 0.74190743] [0.37471676 0.34167995 0.74190743] [0.96696319 0.62528324 0.74190743] [0.55093421 0.90420845 0.01944915] [0.09579155 0.64672576 0.01944915] [0.35327424 0.44906579 0.01944915] [0.90420845 0.55093421 0.98055085] [0.64672576 0.09579155 0.98055085] [0.44906579 0.35327424 0.98055085] [0.21760088 0.23754179 0.35278249] [0.76245821 0.98005909 0.35278249] [0.01994091 0.78239912 0.35278249] [0.57087512 0.88426755 0.31388418] [0.31339242 0.42912488 0.31388418] [0.11573245 0.68660758 0.31388418] [0.88426755 0.57087512 0.68611582] [0.42912488 0.31339242 0.68611582] [0.68660758 0.11573245 0.68611582] [0.23754179 0.21760088 0.64721751] [0.98005909 0.76245821 0.64721751] [0.78239912 0.01994091 0.64721751] [0.44906579 0.09579155 0.98055085] [0.90420845 0.35327424 0.98055085] [0.64672576 0.55093421 0.98055085] [0.09579155 0.44906579 0.01944915] [0.35327424 0.90420845 0.01944915] [0.55093421 0.64672576 0.01944915] [0.11573245 0.42912488 0.31388418] [0.57087512 0.68660758 0.31388418] [0.31339242 0.88426755 0.31388418] [0.76245821 0.78239912 0.35278249] [0.01994091 0.23754179 0.35278249] [0.21760088 0.98005909 0.35278249] [0.78239912 0.76245821 0.64721751] [0.23754179 0.01994091 0.64721751] [0.98005909 0.21760088 0.64721751] [0.42912488 0.11573245 0.68611582] [0.68660758 0.57087512 0.68611582] [0.88426755 0.31339242 0.68611582]] cellpar = Cell([[8.676463644778066, 2.0879645332805787e-17, -1.705882605592416e-36], [-4.338231822389033, 7.51403793139, -2.679904753526831e-36], [8.537314980462386e-37, -9.873017368154691e-36, 26.953878366925522]]) forces = [[ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-1.43375711e-24 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 1.58013836e-25 -3.89364309e-09 -4.38347368e-09] [ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-1.58013836e-25 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 9.50222098e-25 -3.89364309e-09 -4.38347368e-09] [ 3.37199383e-09 -1.94682155e-09 4.38347368e-09] [ 3.25521171e-25 3.89364309e-09 4.38347368e-09] [-3.37199383e-09 -1.94682155e-09 4.38347368e-09] [-3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 3.37199383e-09 1.94682155e-09 -4.38347368e-09] [ 1.23041486e-25 -3.89364309e-09 -4.38347368e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 6.44575504e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [ 2.82684812e-26 2.68977506e-09 2.80911809e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [-2.35063634e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.13499023e-25 2.68977506e-09 2.80911809e-09] [-2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 4.20294176e-25 -2.68977506e-09 -2.80911809e-09] [ 2.32941353e-09 1.34488753e-09 -2.80911809e-09] [ 2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-2.32941353e-09 -1.34488753e-09 2.80911809e-09] [-6.70386954e-27 2.68977506e-09 2.80911809e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [ 1.96887126e-09 4.85623906e-09 2.88448110e-09] [-5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 3.22119076e-09 -4.13321206e-09 2.88448110e-09] [ 3.22119076e-09 4.13321206e-09 -2.88448110e-09] [ 1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [-5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [-1.96887126e-09 -4.85623906e-09 -2.88448110e-09] [ 5.19006202e-09 7.23027000e-10 -2.88448110e-09] [-3.22119076e-09 4.13321206e-09 -2.88448110e-09] [-3.22119076e-09 -4.13321206e-09 2.88448110e-09] [-1.96887126e-09 4.85623906e-09 2.88448110e-09] [ 5.19006202e-09 -7.23027000e-10 2.88448110e-09] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [ 5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 7.69629463e-10 1.04397582e-09 3.88601639e-10] [ 5.19294854e-10 -1.18850658e-09 3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [-7.69629463e-10 1.04397582e-09 3.88601639e-10] [-5.19294854e-10 -1.18850658e-09 3.88601639e-10] [ 1.28892432e-09 1.44530754e-10 3.88601639e-10] [ 1.28892432e-09 -1.44530754e-10 -3.88601639e-10] [-7.69629463e-10 -1.04397582e-09 -3.88601639e-10] [-5.19294854e-10 1.18850658e-09 -3.88601639e-10] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 5.40879003e-09 1.38395891e-09 -4.30769768e-09] [-3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 5.40879003e-09 -1.38395891e-09 4.30769768e-09] [-3.90293859e-09 -3.99217011e-09 4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [-5.40879003e-09 -1.38395891e-09 4.30769768e-09] [ 3.90293859e-09 -3.99217011e-09 4.30769768e-09] [ 1.50585144e-09 5.37612902e-09 4.30769768e-09] [ 1.50585144e-09 -5.37612902e-09 -4.30769768e-09] [-5.40879003e-09 1.38395891e-09 -4.30769768e-09] [ 3.90293859e-09 3.99217011e-09 -4.30769768e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 2.62310054e-09 -7.93343462e-10 3.15844590e-09] [-6.24494678e-10 2.66834344e-09 3.15844590e-09] [-1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 2.62310054e-09 7.93343462e-10 -3.15844590e-09] [-6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09] [-2.62310054e-09 7.93343462e-10 -3.15844590e-09] [ 6.24494678e-10 -2.66834344e-09 -3.15844590e-09] [ 1.99860586e-09 1.87499997e-09 -3.15844590e-09] [ 1.99860586e-09 -1.87499997e-09 3.15844590e-09] [-2.62310054e-09 -7.93343462e-10 3.15844590e-09] [ 6.24494678e-10 2.66834344e-09 3.15844590e-09]] stress = [-2.81728260e-11 -2.81728260e-11 1.20972334e-10 1.38488355e-32 2.39868866e-32 7.80205816e-27] energy per atom = -5.53195901875543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0