element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 17:10:22 -1187.886958 4.8104 BFGS: 1 17:10:22 -1195.388270 2.2509 BFGS: 2 17:10:22 -1197.951282 1.2437 BFGS: 3 17:10:22 -1201.230820 0.9595 BFGS: 4 17:10:23 -1202.996271 1.0969 BFGS: 5 17:10:23 -1203.567979 0.4677 BFGS: 6 17:10:23 -1203.791056 0.3654 BFGS: 7 17:10:23 -1203.988853 0.3965 BFGS: 8 17:10:23 -1204.178178 0.4437 BFGS: 9 17:10:23 -1204.414243 0.3272 BFGS: 10 17:10:23 -1204.544054 0.2647 BFGS: 11 17:10:23 -1204.599627 0.2429 BFGS: 12 17:10:23 -1204.634969 0.2290 BFGS: 13 17:10:24 -1204.672424 0.2223 BFGS: 14 17:10:24 -1204.699940 0.2283 BFGS: 15 17:10:24 -1204.713756 0.2401 BFGS: 16 17:10:24 -1204.722816 0.2516 BFGS: 17 17:10:24 -1204.731131 0.2609 BFGS: 18 17:10:24 -1204.740677 0.2668 BFGS: 19 17:10:24 -1204.754545 0.2685 BFGS: 20 17:10:24 -1204.771470 0.2661 BFGS: 21 17:10:24 -1204.789647 0.2624 BFGS: 22 17:10:25 -1204.808779 0.2585 BFGS: 23 17:10:25 -1204.828458 0.2547 BFGS: 24 17:10:25 -1204.848401 0.2510 BFGS: 25 17:10:25 -1204.868433 0.2475 BFGS: 26 17:10:25 -1204.888449 0.2442 BFGS: 27 17:10:25 -1204.908391 0.2410 BFGS: 28 17:10:25 -1204.928220 0.2379 BFGS: 29 17:10:25 -1204.947915 0.2349 BFGS: 30 17:10:25 -1204.967456 0.2319 BFGS: 31 17:10:25 -1204.986830 0.2290 BFGS: 32 17:10:26 -1205.006023 0.2262 BFGS: 33 17:10:26 -1205.025024 0.2234 BFGS: 34 17:10:26 -1205.043821 0.2206 BFGS: 35 17:10:26 -1205.062404 0.2178 BFGS: 36 17:10:26 -1205.080764 0.2150 BFGS: 37 17:10:26 -1205.098890 0.2122 BFGS: 38 17:10:26 -1205.116775 0.2094 BFGS: 39 17:10:27 -1205.134412 0.2065 BFGS: 40 17:10:27 -1205.151796 0.2036 BFGS: 41 17:10:27 -1205.168920 0.2007 BFGS: 42 17:10:27 -1205.185780 0.1978 BFGS: 43 17:10:27 -1205.202373 0.1948 BFGS: 44 17:10:27 -1205.218695 0.1918 BFGS: 45 17:10:27 -1205.234744 0.1887 BFGS: 46 17:10:27 -1205.250518 0.1857 BFGS: 47 17:10:27 -1205.266015 0.1825 BFGS: 48 17:10:27 -1205.281233 0.1793 BFGS: 49 17:10:28 -1205.296173 0.1761 BFGS: 50 17:10:28 -1205.310832 0.1728 BFGS: 51 17:10:28 -1205.325210 0.1695 BFGS: 52 17:10:28 -1205.339306 0.1661 BFGS: 53 17:10:28 -1205.353120 0.1627 BFGS: 54 17:10:28 -1205.366650 0.1593 BFGS: 55 17:10:28 -1205.379896 0.1558 BFGS: 56 17:10:28 -1205.392857 0.1522 BFGS: 57 17:10:29 -1205.405532 0.1486 BFGS: 58 17:10:29 -1205.417920 0.1450 BFGS: 59 17:10:29 -1205.430020 0.1413 BFGS: 60 17:10:29 -1205.441831 0.1376 BFGS: 61 17:10:29 -1205.453350 0.1338 BFGS: 62 17:10:29 -1205.464577 0.1300 BFGS: 63 17:10:29 -1205.475509 0.1261 BFGS: 64 17:10:29 -1205.486145 0.1222 BFGS: 65 17:10:30 -1205.496482 0.1182 BFGS: 66 17:10:30 -1205.506518 0.1142 BFGS: 67 17:10:30 -1205.516251 0.1102 BFGS: 68 17:10:30 -1205.525677 0.1061 BFGS: 69 17:10:30 -1205.534793 0.1020 BFGS: 70 17:10:30 -1205.543597 0.0978 BFGS: 71 17:10:30 -1205.552084 0.0936 BFGS: 72 17:10:30 -1205.560251 0.0893 BFGS: 73 17:10:30 -1205.568094 0.0849 BFGS: 74 17:10:31 -1205.575609 0.0806 BFGS: 75 17:10:31 -1205.582790 0.0761 BFGS: 76 17:10:31 -1205.589634 0.0717 BFGS: 77 17:10:31 -1205.596134 0.0671 BFGS: 78 17:10:31 -1205.602285 0.0625 BFGS: 79 17:10:31 -1205.608081 0.0579 BFGS: 80 17:10:31 -1205.613515 0.0532 BFGS: 81 17:10:31 -1205.618579 0.0484 BFGS: 82 17:10:31 -1205.623266 0.0435 BFGS: 83 17:10:32 -1205.627567 0.0386 BFGS: 84 17:10:32 -1205.631472 0.0337 BFGS: 85 17:10:32 -1205.634954 0.0284 BFGS: 86 17:10:32 -1205.638037 0.0243 BFGS: 87 17:10:32 -1205.640675 0.0216 BFGS: 88 17:10:32 -1205.642864 0.0188 BFGS: 89 17:10:32 -1205.644584 0.0172 BFGS: 90 17:10:32 -1205.645826 0.0158 BFGS: 91 17:10:32 -1205.646438 0.0137 BFGS: 92 17:10:33 -1205.647067 0.0104 BFGS: 93 17:10:33 -1205.647929 0.0061 BFGS: 94 17:10:33 -1205.648276 0.0033 BFGS: 95 17:10:33 -1205.648320 0.0006 BFGS: 96 17:10:33 -1205.648317 0.0003 BFGS: 97 17:10:33 -1205.648317 0.0002 BFGS: 98 17:10:33 -1205.648317 0.0002 BFGS: 99 17:10:33 -1205.648317 0.0001 BFGS: 100 17:10:33 -1205.648317 0.0001 BFGS: 101 17:10:34 -1205.648317 0.0000 BFGS: 102 17:10:34 -1205.648317 0.0000 BFGS: 103 17:10:34 -1205.648317 0.0000 BFGS: 104 17:10:34 -1205.648317 0.0000 BFGS: 105 17:10:34 -1205.648317 0.0000 BFGS: 106 17:10:34 -1205.648317 0.0000 BFGS: 107 17:10:34 -1205.648317 0.0000 BFGS: 108 17:10:34 -1205.648317 0.0000 BFGS: 109 17:10:34 -1205.648317 0.0000 BFGS: 110 17:10:35 -1205.648317 0.0000 BFGS: 111 17:10:35 -1205.648317 0.0000 BFGS: 112 17:10:35 -1205.648317 0.0000 BFGS: 113 17:10:35 -1205.648317 0.0000 BFGS: 114 17:10:35 -1205.648317 0.0000 BFGS: 115 17:10:35 -1205.648317 0.0000 BFGS: 116 17:10:35 -1205.648317 0.0000 BFGS: 117 17:10:35 -1205.648317 0.0000 BFGS: 118 17:10:36 -1205.648317 0.0000 BFGS: 119 17:10:36 -1205.648317 0.0001 BFGS: 120 17:10:36 -1205.648316 0.0001 BFGS: 121 17:10:36 -1205.648316 0.0002 BFGS: 122 17:10:36 -1205.648316 0.0002 BFGS: 123 17:10:36 -1205.648316 0.0003 BFGS: 124 17:10:36 -1205.648315 0.0003 BFGS: 125 17:10:36 -1205.648315 0.0003 BFGS: 126 17:10:36 -1205.648315 0.0004 BFGS: 127 17:10:36 -1205.648315 0.0004 BFGS: 128 17:10:37 -1205.648315 0.0004 BFGS: 129 17:10:37 -1205.648315 0.0004 BFGS: 130 17:10:37 -1205.648315 0.0004 BFGS: 131 17:10:37 -1205.648315 0.0004 BFGS: 132 17:10:37 -1205.648315 0.0005 BFGS: 133 17:10:37 -1205.648315 0.0005 BFGS: 134 17:10:37 -1205.648315 0.0005 BFGS: 135 17:10:37 -1205.648315 0.0005 BFGS: 136 17:10:37 -1205.648315 0.0005 BFGS: 137 17:10:38 -1205.648315 0.0006 BFGS: 138 17:10:38 -1205.648315 0.0006 BFGS: 139 17:10:38 -1205.648315 0.0006 BFGS: 140 17:10:38 -1205.648315 0.0006 BFGS: 141 17:10:38 -1205.648315 0.0007 BFGS: 142 17:10:38 -1205.648315 0.0007 BFGS: 143 17:10:38 -1205.648315 0.0007 BFGS: 144 17:10:38 -1205.648315 0.0007 BFGS: 145 17:10:38 -1205.648315 0.0008 BFGS: 146 17:10:39 -1205.648315 0.0008 BFGS: 147 17:10:39 -1205.648315 0.0008 BFGS: 148 17:10:39 -1205.648315 0.0009 BFGS: 149 17:10:39 -1205.648315 0.0009 BFGS: 150 17:10:39 -1205.648315 0.0009 BFGS: 151 17:10:39 -1205.648315 0.0010 BFGS: 152 17:10:39 -1205.648315 0.0010 BFGS: 153 17:10:39 -1205.648315 0.0010 BFGS: 154 17:10:40 -1205.648315 0.0011 BFGS: 155 17:10:40 -1205.648315 0.0011 BFGS: 156 17:10:40 -1205.648315 0.0011 BFGS: 157 17:10:40 -1205.648315 0.0011 BFGS: 158 17:10:40 -1205.648315 0.0012 BFGS: 159 17:10:41 -1205.648315 0.0012 BFGS: 160 17:10:41 -1205.648315 0.0012 BFGS: 161 17:10:41 -1205.648315 0.0012 BFGS: 162 17:10:41 -1205.648315 0.0013 BFGS: 163 17:10:41 -1205.648315 0.0013 BFGS: 164 17:10:41 -1205.648315 0.0013 BFGS: 165 17:10:41 -1205.648315 0.0013 BFGS: 166 17:10:41 -1205.648315 0.0013 BFGS: 167 17:10:41 -1205.648315 0.0013 BFGS: 168 17:10:42 -1205.648315 0.0013 BFGS: 169 17:10:42 -1205.648315 0.0013 BFGS: 170 17:10:42 -1205.648315 0.0013 BFGS: 171 17:10:42 -1205.648315 0.0013 BFGS: 172 17:10:42 -1205.648315 0.0013 BFGS: 173 17:10:43 -1205.648315 0.0013 BFGS: 174 17:10:43 -1205.648315 0.0013 BFGS: 175 17:10:43 -1205.648315 0.0012 BFGS: 176 17:10:43 -1205.648315 0.0012 BFGS: 177 17:10:43 -1205.648315 0.0012 BFGS: 178 17:10:43 -1205.648315 0.0012 BFGS: 179 17:10:44 -1205.648315 0.0012 BFGS: 180 17:10:44 -1205.648315 0.0012 BFGS: 181 17:10:44 -1205.648315 0.0011 BFGS: 182 17:10:44 -1205.648315 0.0011 BFGS: 183 17:10:44 -1205.648316 0.0011 BFGS: 184 17:10:44 -1205.648316 0.0011 BFGS: 185 17:10:44 -1205.648316 0.0011 BFGS: 186 17:10:45 -1205.648316 0.0010 BFGS: 187 17:10:45 -1205.648316 0.0010 BFGS: 188 17:10:45 -1205.648316 0.0010 BFGS: 189 17:10:45 -1205.648316 0.0010 BFGS: 190 17:10:45 -1205.648316 0.0009 BFGS: 191 17:10:45 -1205.648317 0.0009 BFGS: 192 17:10:45 -1205.648317 0.0009 BFGS: 193 17:10:45 -1205.648317 0.0009 BFGS: 194 17:10:46 -1205.648317 0.0008 BFGS: 195 17:10:46 -1205.648317 0.0008 BFGS: 196 17:10:46 -1205.648317 0.0008 BFGS: 197 17:10:46 -1205.648317 0.0008 BFGS: 198 17:10:46 -1205.648317 0.0007 BFGS: 199 17:10:46 -1205.648317 0.0007 BFGS: 200 17:10:46 -1205.648318 0.0007 BFGS: 201 17:10:46 -1205.648318 0.0007 BFGS: 202 17:10:46 -1205.648318 0.0007 BFGS: 203 17:10:46 -1205.648318 0.0006 BFGS: 204 17:10:47 -1205.648318 0.0006 BFGS: 205 17:10:47 -1205.648318 0.0006 BFGS: 206 17:10:47 -1205.648318 0.0006 BFGS: 207 17:10:47 -1205.648318 0.0006 BFGS: 208 17:10:47 -1205.648318 0.0005 BFGS: 209 17:10:47 -1205.648318 0.0005 BFGS: 210 17:10:47 -1205.648318 0.0005 BFGS: 211 17:10:47 -1205.648318 0.0005 BFGS: 212 17:10:47 -1205.648318 0.0005 BFGS: 213 17:10:48 -1205.648318 0.0004 BFGS: 214 17:10:48 -1205.648318 0.0004 BFGS: 215 17:10:48 -1205.648318 0.0004 BFGS: 216 17:10:48 -1205.648318 0.0004 BFGS: 217 17:10:48 -1205.648318 0.0004 BFGS: 218 17:10:48 -1205.648318 0.0004 BFGS: 219 17:10:48 -1205.648318 0.0003 BFGS: 220 17:10:48 -1205.648318 0.0003 BFGS: 221 17:10:48 -1205.648318 0.0003 BFGS: 222 17:10:49 -1205.648318 0.0003 BFGS: 223 17:10:49 -1205.648318 0.0003 BFGS: 224 17:10:49 -1205.648318 0.0004 BFGS: 225 17:10:49 -1205.648318 0.0004 BFGS: 226 17:10:49 -1205.648318 0.0004 BFGS: 227 17:10:49 -1205.648318 0.0004 BFGS: 228 17:10:49 -1205.648318 0.0004 BFGS: 229 17:10:49 -1205.648318 0.0004 BFGS: 230 17:10:49 -1205.648317 0.0004 BFGS: 231 17:10:50 -1205.648317 0.0005 BFGS: 232 17:10:50 -1205.648317 0.0005 BFGS: 233 17:10:50 -1205.648317 0.0005 BFGS: 234 17:10:50 -1205.648317 0.0005 BFGS: 235 17:10:50 -1205.648317 0.0005 BFGS: 236 17:10:50 -1205.648317 0.0005 BFGS: 237 17:10:51 -1205.648317 0.0005 BFGS: 238 17:10:51 -1205.648317 0.0005 BFGS: 239 17:10:51 -1205.648316 0.0006 BFGS: 240 17:10:51 -1205.648316 0.0006 BFGS: 241 17:10:51 -1205.648316 0.0024 BFGS: 242 17:10:51 -1205.648261 0.0103 BFGS: 243 17:10:51 -1205.648327 0.0043 BFGS: 244 17:10:51 -1205.648321 0.0023 BFGS: 245 17:10:51 -1205.648350 0.0012 BFGS: 246 17:10:51 -1205.648351 0.0016 BFGS: 247 17:10:52 -1205.648347 0.0025 BFGS: 248 17:10:52 -1205.648342 0.0031 BFGS: 249 17:10:52 -1205.648336 0.0035 BFGS: 250 17:10:52 -1205.648330 0.0039 BFGS: 251 17:10:52 -1205.648325 0.0042 BFGS: 252 17:10:52 -1205.648320 0.0044 BFGS: 253 17:10:52 -1205.648315 0.0047 BFGS: 254 17:10:52 -1205.648310 0.0049 BFGS: 255 17:10:53 -1205.648306 0.0050 BFGS: 256 17:10:53 -1205.648302 0.0052 BFGS: 257 17:10:53 -1205.648298 0.0053 BFGS: 258 17:10:53 -1205.648295 0.0055 BFGS: 259 17:10:53 -1205.648291 0.0056 BFGS: 260 17:10:53 -1205.648288 0.0057 BFGS: 261 17:10:53 -1205.648284 0.0085 BFGS: 262 17:10:53 -1205.648284 0.0073 BFGS: 263 17:10:53 -1205.648287 0.0064 BFGS: 264 17:10:53 -1205.648285 0.0041 BFGS: 265 17:10:54 -1205.648289 0.0027 BFGS: 266 17:10:54 -1205.648297 0.0019 BFGS: 267 17:10:54 -1205.648303 0.0017 BFGS: 268 17:10:54 -1205.648312 0.0017 BFGS: 269 17:10:54 -1205.648322 0.0015 BFGS: 270 17:10:54 -1205.648328 0.0013 BFGS: 271 17:10:54 -1205.648324 0.0007 BFGS: 272 17:10:54 -1205.648318 0.0002 BFGS: 273 17:10:54 -1205.648317 0.0000 BFGS: 274 17:10:55 -1205.648317 0.0000 BFGS: 275 17:10:55 -1205.648316 0.0000 BFGS: 276 17:10:55 -1205.648316 0.0001 BFGS: 277 17:10:55 -1205.648316 0.0002 BFGS: 278 17:10:55 -1205.648315 0.0003 BFGS: 279 17:10:55 -1205.648315 0.0003 BFGS: 280 17:10:55 -1205.648314 0.0004 BFGS: 281 17:10:56 -1205.648314 0.0004 BFGS: 282 17:10:56 -1205.648314 0.0005 BFGS: 283 17:10:56 -1205.648314 0.0005 BFGS: 284 17:10:56 -1205.648314 0.0005 BFGS: 285 17:10:56 -1205.648313 0.0005 BFGS: 286 17:10:56 -1205.648313 0.0006 BFGS: 287 17:10:56 -1205.648313 0.0006 BFGS: 288 17:10:56 -1205.648313 0.0006 BFGS: 289 17:10:56 -1205.648313 0.0006 BFGS: 290 17:10:56 -1205.648313 0.0006 BFGS: 291 17:10:57 -1205.648313 0.0006 BFGS: 292 17:10:57 -1205.648313 0.0006 BFGS: 293 17:10:57 -1205.648313 0.0006 BFGS: 294 17:10:57 -1205.648313 0.0006 BFGS: 295 17:10:57 -1205.648313 0.0006 BFGS: 296 17:10:57 -1205.648313 0.0006 BFGS: 297 17:10:57 -1205.648313 0.0006 BFGS: 298 17:10:57 -1205.648313 0.0007 BFGS: 299 17:10:58 -1205.648313 0.0007 BFGS: 300 17:10:58 -1205.648313 0.0007 BFGS: 301 17:10:58 -1205.648313 0.0007 BFGS: 302 17:10:58 -1205.648313 0.0007 BFGS: 303 17:10:58 -1205.648313 0.0007 BFGS: 304 17:10:58 -1205.648313 0.0007 BFGS: 305 17:10:58 -1205.648313 0.0007 BFGS: 306 17:10:58 -1205.648313 0.0007 BFGS: 307 17:10:58 -1205.648313 0.0007 BFGS: 308 17:10:58 -1205.648313 0.0007 BFGS: 309 17:10:59 -1205.648313 0.0007 BFGS: 310 17:10:59 -1205.648313 0.0008 BFGS: 311 17:10:59 -1205.648313 0.0008 BFGS: 312 17:10:59 -1205.648313 0.0008 BFGS: 313 17:10:59 -1205.648313 0.0008 BFGS: 314 17:10:59 -1205.648313 0.0008 BFGS: 315 17:10:59 -1205.648313 0.0008 BFGS: 316 17:10:59 -1205.648313 0.0009 BFGS: 317 17:10:59 -1205.648313 0.0009 BFGS: 318 17:11:00 -1205.648313 0.0009 BFGS: 319 17:11:00 -1205.648313 0.0009 BFGS: 320 17:11:00 -1205.648313 0.0009 BFGS: 321 17:11:00 -1205.648313 0.0009 BFGS: 322 17:11:00 -1205.648313 0.0010 BFGS: 323 17:11:00 -1205.648314 0.0010 BFGS: 324 17:11:00 -1205.648314 0.0010 BFGS: 325 17:11:00 -1205.648314 0.0010 BFGS: 326 17:11:01 -1205.648314 0.0010 BFGS: 327 17:11:01 -1205.648314 0.0010 BFGS: 328 17:11:01 -1205.648314 0.0010 BFGS: 329 17:11:01 -1205.648314 0.0010 BFGS: 330 17:11:01 -1205.648315 0.0010 BFGS: 331 17:11:01 -1205.648315 0.0010 BFGS: 332 17:11:01 -1205.648315 0.0010 BFGS: 333 17:11:01 -1205.648315 0.0010 BFGS: 334 17:11:01 -1205.648315 0.0010 BFGS: 335 17:11:01 -1205.648316 0.0010 BFGS: 336 17:11:01 -1205.648316 0.0009 BFGS: 337 17:11:02 -1205.648316 0.0009 BFGS: 338 17:11:02 -1205.648316 0.0009 BFGS: 339 17:11:02 -1205.648316 0.0009 BFGS: 340 17:11:02 -1205.648317 0.0009 BFGS: 341 17:11:02 -1205.648317 0.0008 BFGS: 342 17:11:02 -1205.648317 0.0008 BFGS: 343 17:11:02 -1205.648317 0.0008 BFGS: 344 17:11:03 -1205.648317 0.0008 BFGS: 345 17:11:03 -1205.648317 0.0008 BFGS: 346 17:11:03 -1205.648318 0.0007 BFGS: 347 17:11:03 -1205.648318 0.0007 BFGS: 348 17:11:03 -1205.648318 0.0007 BFGS: 349 17:11:03 -1205.648318 0.0007 BFGS: 350 17:11:03 -1205.648318 0.0006 BFGS: 351 17:11:03 -1205.648318 0.0006 BFGS: 352 17:11:03 -1205.648318 0.0006 BFGS: 353 17:11:03 -1205.648318 0.0006 BFGS: 354 17:11:04 -1205.648318 0.0006 BFGS: 355 17:11:04 -1205.648319 0.0006 BFGS: 356 17:11:04 -1205.648319 0.0006 BFGS: 357 17:11:04 -1205.648319 0.0006 BFGS: 358 17:11:04 -1205.648319 0.0006 BFGS: 359 17:11:04 -1205.648319 0.0006 BFGS: 360 17:11:04 -1205.648319 0.0006 BFGS: 361 17:11:04 -1205.648319 0.0006 BFGS: 362 17:11:05 -1205.648319 0.0006 BFGS: 363 17:11:05 -1205.648319 0.0005 BFGS: 364 17:11:05 -1205.648319 0.0005 BFGS: 365 17:11:05 -1205.648319 0.0005 BFGS: 366 17:11:05 -1205.648319 0.0005 BFGS: 367 17:11:05 -1205.648319 0.0005 BFGS: 368 17:11:05 -1205.648319 0.0005 BFGS: 369 17:11:05 -1205.648319 0.0005 BFGS: 370 17:11:05 -1205.648319 0.0005 BFGS: 371 17:11:05 -1205.648319 0.0005 BFGS: 372 17:11:06 -1205.648319 0.0025 BFGS: 373 17:11:06 -1205.648310 0.0076 BFGS: 374 17:11:06 -1205.648352 0.0017 BFGS: 375 17:11:06 -1205.648351 0.0012 BFGS: 376 17:11:06 -1205.648341 0.0009 BFGS: 377 17:11:06 -1205.648330 0.0012 BFGS: 378 17:11:06 -1205.648319 0.0020 BFGS: 379 17:11:06 -1205.648309 0.0025 BFGS: 380 17:11:06 -1205.648298 0.0030 BFGS: 381 17:11:06 -1205.648288 0.0034 BFGS: 382 17:11:07 -1205.648279 0.0038 BFGS: 383 17:11:07 -1205.648269 0.0042 BFGS: 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9950 17:27:06 -1205.648335 0.0000 BFGS: 9951 17:27:06 -1205.648335 0.0000 BFGS: 9952 17:27:06 -1205.648335 0.0000 BFGS: 9953 17:27:06 -1205.648335 0.0000 BFGS: 9954 17:27:06 -1205.648335 0.0013 BFGS: 9955 17:27:06 -1205.648335 0.0000 BFGS: 9956 17:27:06 -1205.648335 0.0000 BFGS: 9957 17:27:06 -1205.648335 0.0000 BFGS: 9958 17:27:07 -1205.648335 0.0000 BFGS: 9959 17:27:07 -1205.648335 0.0000 BFGS: 9960 17:27:07 -1205.648335 0.0000 BFGS: 9961 17:27:07 -1205.648335 0.0000 BFGS: 9962 17:27:07 -1205.648335 0.0000 BFGS: 9963 17:27:07 -1205.648335 0.0000 BFGS: 9964 17:27:07 -1205.648335 0.0000 BFGS: 9965 17:27:07 -1205.648335 0.0000 BFGS: 9966 17:27:07 -1205.648335 0.0000 BFGS: 9967 17:27:07 -1205.648335 0.0000 BFGS: 9968 17:27:07 -1205.648335 0.0000 BFGS: 9969 17:27:08 -1205.648335 0.0000 BFGS: 9970 17:27:08 -1205.648335 0.0000 BFGS: 9971 17:27:08 -1205.648335 0.0000 BFGS: 9972 17:27:08 -1205.648335 0.0000 BFGS: 9973 17:27:08 -1205.648335 0.0000 BFGS: 9974 17:27:08 -1205.648335 0.0000 BFGS: 9975 17:27:08 -1205.648335 0.0000 BFGS: 9976 17:27:08 -1205.648335 0.0000 BFGS: 9977 17:27:08 -1205.648335 0.0000 BFGS: 9978 17:27:09 -1205.648335 0.0000 BFGS: 9979 17:27:09 -1205.648335 0.0000 BFGS: 9980 17:27:09 -1205.648335 0.0000 BFGS: 9981 17:27:09 -1205.648335 0.0000 BFGS: 9982 17:27:09 -1205.648335 0.0000 BFGS: 9983 17:27:09 -1205.648335 0.0000 BFGS: 9984 17:27:09 -1205.648335 0.0000 BFGS: 9985 17:27:09 -1205.648335 0.0000 BFGS: 9986 17:27:09 -1205.648335 0.0000 BFGS: 9987 17:27:09 -1205.648335 0.0000 BFGS: 9988 17:27:09 -1205.648335 0.0000 BFGS: 9989 17:27:10 -1205.648335 0.0000 BFGS: 9990 17:27:10 -1205.648335 0.0000 BFGS: 9991 17:27:10 -1205.648335 0.0000 BFGS: 9992 17:27:10 -1205.648335 0.0000 BFGS: 9993 17:27:10 -1205.648335 0.0000 BFGS: 9994 17:27:10 -1205.648335 0.0000 BFGS: 9995 17:27:10 -1205.648335 0.0000 BFGS: 9996 17:27:10 -1205.648335 0.0000 BFGS: 9997 17:27:10 -1205.648335 0.0000 BFGS: 9998 17:27:11 -1205.648335 0.0000 BFGS: 9999 17:27:11 -1205.648335 0.0000 BFGS: 10000 17:27:11 -1205.648335 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.4401876852342853e-05 eV/Angstrom Maximum stress component: 1.5696848020063709e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[9.88755116e-02 9.01124488e-01 1.52390188e-01] [9.88755116e-02 1.97751023e-01 1.52390188e-01] [8.02248977e-01 9.01124488e-01 1.52390188e-01] [9.01124488e-01 9.88755116e-02 8.47609812e-01] [1.97751023e-01 9.88755116e-02 8.47609812e-01] [9.01124488e-01 8.02248977e-01 8.47609812e-01] [7.65542178e-01 2.34457822e-01 4.85723522e-01] [7.65542178e-01 5.31084357e-01 4.85723522e-01] [4.68915643e-01 2.34457822e-01 4.85723522e-01] [5.67791155e-01 4.32208845e-01 1.80943145e-01] [8.64417690e-01 4.32208845e-01 1.80943145e-01] [5.67791155e-01 1.35582310e-01 1.80943145e-01] [4.32208845e-01 5.67791155e-01 8.19056855e-01] [4.32208845e-01 8.64417690e-01 8.19056855e-01] [1.35582310e-01 5.67791155e-01 8.19056855e-01] [2.34457822e-01 7.65542178e-01 5.14276478e-01] [5.31084357e-01 7.65542178e-01 5.14276478e-01] [2.34457822e-01 4.68915643e-01 5.14276478e-01] [1.50767312e-01 8.49232688e-01 1.23362274e-01] [1.50767312e-01 3.01534623e-01 1.23362274e-01] [6.98465377e-01 8.49232688e-01 1.23362274e-01] [8.49232688e-01 1.50767312e-01 8.76637726e-01] [3.01534623e-01 1.50767312e-01 8.76637726e-01] [8.49232688e-01 6.98465377e-01 8.76637726e-01] [8.17433978e-01 1.82566022e-01 4.56695607e-01] [8.17433978e-01 6.34867957e-01 4.56695607e-01] [3.65132043e-01 1.82566022e-01 4.56695607e-01] [5.15899355e-01 4.84100645e-01 2.09971060e-01] [9.68201290e-01 4.84100645e-01 2.09971060e-01] [5.15899355e-01 3.17987099e-02 2.09971060e-01] [4.84100645e-01 5.15899355e-01 7.90028940e-01] [4.84100645e-01 9.68201290e-01 7.90028940e-01] [3.17987099e-02 5.15899355e-01 7.90028940e-01] [1.82566022e-01 8.17433978e-01 5.43304393e-01] [6.34867957e-01 8.17433978e-01 5.43304393e-01] [1.82566022e-01 3.65132043e-01 5.43304393e-01] [6.98077132e-01 1.32666436e-01 1.59149268e-01] [8.67333564e-01 5.65410696e-01 1.59149268e-01] [4.34589304e-01 3.01922868e-01 1.59149268e-01] [1.32666436e-01 6.98077132e-01 8.40850732e-01] [5.65410696e-01 8.67333564e-01 8.40850732e-01] [3.01922868e-01 4.34589304e-01 8.40850732e-01] [3.64743799e-01 4.65999770e-01 4.92482601e-01] [5.34000230e-01 8.98744029e-01 4.92482601e-01] [1.01255971e-01 6.35256201e-01 4.92482601e-01] [7.99333103e-01 3.14104655e-02 1.74184066e-01] [2.32077362e-01 2.00666897e-01 1.74184066e-01] [9.68589534e-01 7.67922638e-01 1.74184066e-01] [3.14104655e-02 7.99333103e-01 8.25815934e-01] [2.00666897e-01 2.32077362e-01 8.25815934e-01] [7.67922638e-01 9.68589534e-01 8.25815934e-01] [4.65999770e-01 3.64743799e-01 5.07517399e-01] [8.98744029e-01 5.34000230e-01 5.07517399e-01] [6.35256201e-01 1.01255971e-01 5.07517399e-01] [3.01922868e-01 8.67333564e-01 8.40850732e-01] [1.32666436e-01 4.34589304e-01 8.40850732e-01] [5.65410696e-01 6.98077132e-01 8.40850732e-01] [8.67333564e-01 3.01922868e-01 1.59149268e-01] [4.34589304e-01 1.32666436e-01 1.59149268e-01] [6.98077132e-01 5.65410696e-01 1.59149268e-01] [9.68589534e-01 2.00666897e-01 1.74184066e-01] 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[2.08244856e-01 2.58882335e-01 2.07733254e-01] [5.06374787e-02 7.91755144e-01 2.07733254e-01] [9.49362521e-01 7.41117665e-01 7.92266746e-01] [2.58882335e-01 2.08244856e-01 7.92266746e-01] [7.91755144e-01 5.06374787e-02 7.92266746e-01] [4.07784332e-01 2.82695855e-01 5.41066588e-01] [8.74911523e-01 5.92215668e-01 5.41066588e-01] [7.17304145e-01 1.25088477e-01 5.41066588e-01] [3.83970812e-01 9.25549001e-01 8.74399921e-01] [7.44509988e-02 4.58421811e-01 8.74399921e-01] [5.41578189e-01 6.16029188e-01 8.74399921e-01] [9.25549001e-01 3.83970812e-01 1.25600079e-01] [4.58421811e-01 7.44509988e-02 1.25600079e-01] [6.16029188e-01 5.41578189e-01 1.25600079e-01] [5.06374787e-02 2.58882335e-01 2.07733254e-01] [7.41117665e-01 7.91755144e-01 2.07733254e-01] [2.08244856e-01 9.49362521e-01 2.07733254e-01] [5.92215668e-01 7.17304145e-01 4.58933412e-01] [1.25088477e-01 4.07784332e-01 4.58933412e-01] [2.82695855e-01 8.74911523e-01 4.58933412e-01] [7.17304145e-01 5.92215668e-01 5.41066588e-01] 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[1.75658981e-01 6.66188692e-01 8.65216925e-02] [3.33811308e-01 5.09470289e-01 8.65216925e-02] [8.24341019e-01 4.90529711e-01 9.13478308e-01] [6.66188692e-01 1.75658981e-01 9.13478308e-01] [5.09470289e-01 3.33811308e-01 9.13478308e-01] [1.57196378e-01 1.57674352e-01 4.19855026e-01] [8.42325648e-01 9.99522026e-01 4.19855026e-01] [4.77974496e-04 8.42803622e-01 4.19855026e-01] [4.91007686e-01 8.23863045e-01 2.46811641e-01] [3.32855359e-01 5.08992314e-01 2.46811641e-01] [1.76136955e-01 6.67144641e-01 2.46811641e-01] [8.23863045e-01 4.91007686e-01 7.53188359e-01] [5.08992314e-01 3.32855359e-01 7.53188359e-01] [6.67144641e-01 1.76136955e-01 7.53188359e-01] [1.57674352e-01 1.57196378e-01 5.80144974e-01] [9.99522026e-01 8.42325648e-01 5.80144974e-01] [8.42803622e-01 4.77974496e-04 5.80144974e-01] [5.09470289e-01 1.75658981e-01 9.13478308e-01] [8.24341019e-01 3.33811308e-01 9.13478308e-01] [6.66188692e-01 4.90529711e-01 9.13478308e-01] [1.75658981e-01 5.09470289e-01 8.65216925e-02] [3.33811308e-01 8.24341019e-01 8.65216925e-02] [4.90529711e-01 6.66188692e-01 8.65216925e-02] [1.76136955e-01 5.08992314e-01 2.46811641e-01] [4.91007686e-01 6.67144641e-01 2.46811641e-01] [3.32855359e-01 8.23863045e-01 2.46811641e-01] [8.42325648e-01 8.42803622e-01 4.19855026e-01] [4.77974496e-04 1.57674352e-01 4.19855026e-01] [1.57196378e-01 9.99522026e-01 4.19855026e-01] [8.42803622e-01 8.42325648e-01 5.80144974e-01] [1.57674352e-01 4.77974496e-04 5.80144974e-01] [9.99522026e-01 1.57196378e-01 5.80144974e-01] [5.08992314e-01 1.76136955e-01 7.53188359e-01] [6.67144641e-01 4.91007686e-01 7.53188359e-01] [8.23863045e-01 3.32855359e-01 7.53188359e-01]] cellpar = Cell([[9.404382795966113, -1.7619759111353327e-17, -7.111595594773159e-37], [-4.702191397983056, 8.144434408219976, -1.4557549116998187e-36], [-1.3484708455472755e-37, -3.7189003808880625e-36, 40.138420178034]]) forces = [[ 1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [-4.65409628e-19 1.91693089e-05 -9.80973683e-06] [-1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [-1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 1.41619900e-19 -1.91693089e-05 9.80973683e-06] [ 1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [ 1.98918994e-19 1.91693089e-05 -9.80973683e-06] [-1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [-1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 6.20389266e-23 -1.91693089e-05 9.80973683e-06] [ 1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [-3.81779046e-19 1.91693089e-05 -9.80973683e-06] [-1.66011085e-05 -9.58465445e-06 -9.80973683e-06] [-1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 1.66011085e-05 9.58465445e-06 9.80973683e-06] [ 4.25824759e-19 -1.91693089e-05 9.80973683e-06] [ 2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [ 9.43226680e-21 2.42768913e-06 -1.53557276e-06] [-2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [-2.10244046e-06 1.21384456e-06 1.53557276e-06] [ 2.10244046e-06 1.21384456e-06 1.53557276e-06] [-1.50979598e-20 -2.42768913e-06 1.53557276e-06] [ 2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [-6.01480051e-21 2.42768913e-06 -1.53557276e-06] [-2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [-2.10244046e-06 1.21384456e-06 1.53557276e-06] [ 2.10244046e-06 1.21384456e-06 1.53557276e-06] [-8.73725042e-21 -2.42768913e-06 1.53557276e-06] [ 2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [-1.77617407e-20 2.42768913e-06 -1.53557276e-06] [-2.10244046e-06 -1.21384456e-06 -1.53557276e-06] [-2.10244046e-06 1.21384456e-06 1.53557276e-06] [ 2.10244046e-06 1.21384456e-06 1.53557276e-06] [ 8.06599769e-21 -2.42768913e-06 1.53557276e-06] [ 1.66870450e-05 1.85425904e-05 1.76222524e-06] [-2.44018769e-05 5.18010971e-06 1.76222524e-06] [ 7.71483182e-06 -2.37227001e-05 1.76222524e-06] [ 7.71483182e-06 2.37227001e-05 -1.76222524e-06] [ 1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [-2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [ 1.66870450e-05 1.85425904e-05 1.76222524e-06] [-2.44018769e-05 5.18010971e-06 1.76222524e-06] [ 7.71483182e-06 -2.37227001e-05 1.76222524e-06] [ 7.71483182e-06 2.37227001e-05 -1.76222524e-06] [ 1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [-2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [ 1.66870450e-05 1.85425904e-05 1.76222524e-06] [-2.44018769e-05 5.18010971e-06 1.76222524e-06] [ 7.71483182e-06 -2.37227001e-05 1.76222524e-06] [ 7.71483182e-06 2.37227001e-05 -1.76222524e-06] [ 1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [-2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [-1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [ 2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [-7.71483182e-06 2.37227001e-05 -1.76222524e-06] [-7.71483182e-06 -2.37227001e-05 1.76222524e-06] [-1.66870450e-05 1.85425904e-05 1.76222524e-06] [ 2.44018769e-05 5.18010971e-06 1.76222524e-06] [-1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [ 2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [-7.71483182e-06 2.37227001e-05 -1.76222524e-06] [-7.71483182e-06 -2.37227001e-05 1.76222524e-06] [-1.66870450e-05 1.85425904e-05 1.76222524e-06] [ 2.44018769e-05 5.18010971e-06 1.76222524e-06] [-1.66870450e-05 -1.85425904e-05 -1.76222524e-06] [ 2.44018769e-05 -5.18010971e-06 -1.76222524e-06] [-7.71483182e-06 2.37227001e-05 -1.76222524e-06] [-7.71483182e-06 -2.37227001e-05 1.76222524e-06] [-1.66870450e-05 1.85425904e-05 1.76222524e-06] [ 2.44018769e-05 5.18010971e-06 1.76222524e-06] [-8.45306478e-06 -1.16970233e-05 1.14952901e-05] [ 1.43564517e-05 -1.47205718e-06 1.14952901e-05] [-5.90338695e-06 1.31690805e-05 1.14952901e-05] [-5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [-8.45306478e-06 1.16970233e-05 -1.14952901e-05] [ 1.43564517e-05 1.47205718e-06 -1.14952901e-05] [-8.45306478e-06 -1.16970233e-05 1.14952901e-05] [ 1.43564517e-05 -1.47205718e-06 1.14952901e-05] [-5.90338695e-06 1.31690805e-05 1.14952901e-05] [-5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [-8.45306478e-06 1.16970233e-05 -1.14952901e-05] [ 1.43564517e-05 1.47205718e-06 -1.14952901e-05] [-8.45306478e-06 -1.16970233e-05 1.14952901e-05] [ 1.43564517e-05 -1.47205718e-06 1.14952901e-05] [-5.90338695e-06 1.31690805e-05 1.14952901e-05] [-5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [-8.45306478e-06 1.16970233e-05 -1.14952901e-05] [ 1.43564517e-05 1.47205718e-06 -1.14952901e-05] [ 8.45306478e-06 1.16970233e-05 -1.14952901e-05] [-1.43564517e-05 1.47205718e-06 -1.14952901e-05] [ 5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [ 5.90338695e-06 1.31690805e-05 1.14952901e-05] [ 8.45306478e-06 -1.16970233e-05 1.14952901e-05] [-1.43564517e-05 -1.47205718e-06 1.14952901e-05] [ 8.45306478e-06 1.16970233e-05 -1.14952901e-05] [-1.43564517e-05 1.47205718e-06 -1.14952901e-05] [ 5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [ 5.90338695e-06 1.31690805e-05 1.14952901e-05] [ 8.45306478e-06 -1.16970233e-05 1.14952901e-05] [-1.43564517e-05 -1.47205718e-06 1.14952901e-05] [ 8.45306478e-06 1.16970233e-05 -1.14952901e-05] [-1.43564517e-05 1.47205718e-06 -1.14952901e-05] [ 5.90338695e-06 -1.31690805e-05 -1.14952901e-05] [ 5.90338695e-06 1.31690805e-05 1.14952901e-05] [ 8.45306478e-06 -1.16970233e-05 1.14952901e-05] [-1.43564517e-05 -1.47205718e-06 1.14952901e-05] [ 9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [ 8.03552941e-06 1.52429743e-05 -5.95562801e-06] [-1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 9.18303830e-06 1.45804598e-05 5.95562801e-06] [ 8.03552941e-06 -1.52429743e-05 5.95562801e-06] [ 9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [ 8.03552941e-06 1.52429743e-05 -5.95562801e-06] [-1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 9.18303830e-06 1.45804598e-05 5.95562801e-06] [ 8.03552941e-06 -1.52429743e-05 5.95562801e-06] [ 9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [ 8.03552941e-06 1.52429743e-05 -5.95562801e-06] [-1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 9.18303830e-06 1.45804598e-05 5.95562801e-06] [ 8.03552941e-06 -1.52429743e-05 5.95562801e-06] [-9.18303830e-06 1.45804598e-05 5.95562801e-06] [-8.03552941e-06 -1.52429743e-05 5.95562801e-06] [ 1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [-8.03552941e-06 1.52429743e-05 -5.95562801e-06] [-9.18303830e-06 1.45804598e-05 5.95562801e-06] [-8.03552941e-06 -1.52429743e-05 5.95562801e-06] [ 1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [-8.03552941e-06 1.52429743e-05 -5.95562801e-06] [-9.18303830e-06 1.45804598e-05 5.95562801e-06] [-8.03552941e-06 -1.52429743e-05 5.95562801e-06] [ 1.72185677e-05 6.62514564e-07 5.95562801e-06] [ 1.72185677e-05 -6.62514564e-07 -5.95562801e-06] [-9.18303830e-06 -1.45804598e-05 -5.95562801e-06] [-8.03552941e-06 1.52429743e-05 -5.95562801e-06] [ 6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [ 3.52670543e-06 2.82110299e-06 -5.20503763e-06] [-4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 6.79794139e-07 4.46476799e-06 5.20503763e-06] [ 3.52670543e-06 -2.82110299e-06 5.20503763e-06] [ 6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [ 3.52670543e-06 2.82110299e-06 -5.20503763e-06] [-4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 6.79794139e-07 4.46476799e-06 5.20503763e-06] [ 3.52670543e-06 -2.82110299e-06 5.20503763e-06] [ 6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [ 3.52670543e-06 2.82110299e-06 -5.20503763e-06] [-4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 6.79794139e-07 4.46476799e-06 5.20503763e-06] [ 3.52670543e-06 -2.82110299e-06 5.20503763e-06] [-6.79794139e-07 4.46476799e-06 5.20503763e-06] [-3.52670543e-06 -2.82110299e-06 5.20503763e-06] [ 4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [-3.52670543e-06 2.82110299e-06 -5.20503763e-06] [-6.79794139e-07 4.46476799e-06 5.20503763e-06] [-3.52670543e-06 -2.82110299e-06 5.20503763e-06] [ 4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [-3.52670543e-06 2.82110299e-06 -5.20503763e-06] [-6.79794139e-07 4.46476799e-06 5.20503763e-06] [-3.52670543e-06 -2.82110299e-06 5.20503763e-06] [ 4.20649957e-06 -1.64366500e-06 5.20503763e-06] [ 4.20649957e-06 1.64366500e-06 -5.20503763e-06] [-6.79794139e-07 -4.46476799e-06 -5.20503763e-06] [-3.52670543e-06 2.82110299e-06 -5.20503763e-06]] stress = [4.84653976e-07 4.84653976e-07 1.56968480e-06 1.89831345e-42 6.41435742e-43 1.84858758e-22] energy per atom = -6.698046305803943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0