element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 16:03:00 -130.881904 1.115380 BFGS: 1 16:03:01 -131.071797 0.960248 BFGS: 2 16:03:01 -131.476126 0.518112 BFGS: 3 16:03:01 -131.614946 0.186931 BFGS: 4 16:03:01 -131.620967 0.165524 BFGS: 5 16:03:01 -131.644999 0.119493 BFGS: 6 16:03:01 -131.654365 0.083776 BFGS: 7 16:03:02 -131.657909 0.070651 BFGS: 8 16:03:02 -131.658640 0.067181 BFGS: 9 16:03:02 -131.659765 0.061897 BFGS: 10 16:03:02 -131.661198 0.057060 BFGS: 11 16:03:02 -131.662464 0.053156 BFGS: 12 16:03:03 -131.663254 0.050916 BFGS: 13 16:03:03 -131.663941 0.048567 BFGS: 14 16:03:03 -131.664895 0.043697 BFGS: 15 16:03:04 -131.666050 0.051993 BFGS: 16 16:03:04 -131.666932 0.053518 BFGS: 17 16:03:04 -131.667399 0.041561 BFGS: 18 16:03:04 -131.667730 0.027923 BFGS: 19 16:03:05 -131.668129 0.026676 BFGS: 20 16:03:05 -131.668510 0.018644 BFGS: 21 16:03:05 -131.668711 0.013870 BFGS: 22 16:03:05 -131.668783 0.014262 BFGS: 23 16:03:05 -131.668836 0.011738 BFGS: 24 16:03:05 -131.668911 0.009583 BFGS: 25 16:03:06 -131.668979 0.007798 BFGS: 26 16:03:06 -131.669011 0.007226 BFGS: 27 16:03:06 -131.669021 0.007467 BFGS: 28 16:03:07 -131.669028 0.007587 BFGS: 29 16:03:07 -131.669038 0.007701 BFGS: 30 16:03:07 -131.669051 0.007737 BFGS: 31 16:03:07 -131.669061 0.007667 BFGS: 32 16:03:07 -131.669069 0.007536 BFGS: 33 16:03:07 -131.669080 0.007339 BFGS: 34 16:03:08 -131.669099 0.007030 BFGS: 35 16:03:08 -131.669124 0.006652 BFGS: 36 16:03:08 -131.669145 0.006515 BFGS: 37 16:03:08 -131.669159 0.007965 BFGS: 38 16:03:09 -131.669173 0.008085 BFGS: 39 16:03:09 -131.669192 0.007045 BFGS: 40 16:03:09 -131.669216 0.005835 BFGS: 41 16:03:09 -131.669236 0.005660 BFGS: 42 16:03:09 -131.669249 0.005957 BFGS: 43 16:03:09 -131.669262 0.006282 BFGS: 44 16:03:10 -131.669286 0.006761 BFGS: 45 16:03:10 -131.669321 0.008793 BFGS: 46 16:03:10 -131.669356 0.008075 BFGS: 47 16:03:10 -131.669374 0.005389 BFGS: 48 16:03:10 -131.669379 0.006117 BFGS: 49 16:03:11 -131.669383 0.005632 BFGS: 50 16:03:11 -131.669390 0.003892 BFGS: 51 16:03:11 -131.669395 0.002606 BFGS: 52 16:03:11 -131.669399 0.002837 BFGS: 53 16:03:11 -131.669400 0.002635 BFGS: 54 16:03:12 -131.669402 0.002102 BFGS: 55 16:03:12 -131.669404 0.001887 BFGS: 56 16:03:12 -131.669405 0.001825 BFGS: 57 16:03:12 -131.669406 0.001233 BFGS: 58 16:03:12 -131.669406 0.001236 BFGS: 59 16:03:12 -131.669407 0.001408 BFGS: 60 16:03:13 -131.669408 0.001539 BFGS: 61 16:03:13 -131.669409 0.001401 BFGS: 62 16:03:13 -131.669409 0.001139 BFGS: 63 16:03:13 -131.669410 0.001121 BFGS: 64 16:03:13 -131.669410 0.001044 BFGS: 65 16:03:13 -131.669411 0.000904 BFGS: 66 16:03:13 -131.669411 0.000916 BFGS: 67 16:03:14 -131.669412 0.000518 BFGS: 68 16:03:14 -131.669412 0.000348 BFGS: 69 16:03:14 -131.669412 0.000263 BFGS: 70 16:03:14 -131.669412 0.000258 BFGS: 71 16:03:15 -131.669412 0.000255 BFGS: 72 16:03:15 -131.669412 0.000254 BFGS: 73 16:03:15 -131.669412 0.000253 BFGS: 74 16:03:15 -131.669412 0.000252 BFGS: 75 16:03:15 -131.669412 0.000249 BFGS: 76 16:03:15 -131.669412 0.000243 BFGS: 77 16:03:15 -131.669412 0.000261 BFGS: 78 16:03:15 -131.669412 0.000286 BFGS: 79 16:03:16 -131.669412 0.000285 BFGS: 80 16:03:16 -131.669412 0.000344 BFGS: 81 16:03:16 -131.669412 0.000505 BFGS: 82 16:03:16 -131.669412 0.000514 BFGS: 83 16:03:16 -131.669412 0.000282 BFGS: 84 16:03:16 -131.669412 0.000126 BFGS: 85 16:03:17 -131.669412 0.000102 BFGS: 86 16:03:17 -131.669412 0.000085 BFGS: 87 16:03:17 -131.669412 0.000060 BFGS: 88 16:03:17 -131.669412 0.000049 BFGS: 89 16:03:17 -131.669412 0.000030 BFGS: 90 16:03:18 -131.669412 0.000021 BFGS: 91 16:03:18 -131.669412 0.000018 BFGS: 92 16:03:18 -131.669412 0.000011 BFGS: 93 16:03:18 -131.669412 0.000012 BFGS: 94 16:03:19 -131.669412 0.000010 BFGS: 95 16:03:19 -131.669412 0.000007 BFGS: 96 16:03:19 -131.669412 0.000005 BFGS: 97 16:03:19 -131.669412 0.000002 BFGS: 98 16:03:20 -131.669412 0.000001 BFGS: 99 16:03:20 -131.669412 0.000001 BFGS: 100 16:03:20 -131.669412 0.000001 BFGS: 101 16:03:20 -131.669412 0.000001 BFGS: 102 16:03:21 -131.669412 0.000001 BFGS: 103 16:03:21 -131.669412 0.000001 BFGS: 104 16:03:21 -131.669412 0.000001 BFGS: 105 16:03:21 -131.669412 0.000001 BFGS: 106 16:03:21 -131.669412 0.000001 BFGS: 107 16:03:22 -131.669412 0.000001 BFGS: 108 16:03:22 -131.669412 0.000001 BFGS: 109 16:03:22 -131.669412 0.000001 BFGS: 110 16:03:22 -131.669412 0.000001 BFGS: 111 16:03:22 -131.669412 0.000001 BFGS: 112 16:03:22 -131.669412 0.000001 BFGS: 113 16:03:22 -131.669412 0.000001 BFGS: 114 16:03:23 -131.669412 0.000001 BFGS: 115 16:03:23 -131.669412 0.000001 BFGS: 116 16:03:23 -131.669412 0.000001 BFGS: 117 16:03:23 -131.669412 0.000001 BFGS: 118 16:03:23 -131.669412 0.000001 BFGS: 119 16:03:23 -131.669412 0.000001 BFGS: 120 16:03:23 -131.669412 0.000001 BFGS: 121 16:03:24 -131.669412 0.000001 BFGS: 122 16:03:24 -131.669412 0.000001 BFGS: 123 16:03:24 -131.669412 0.000001 BFGS: 124 16:03:24 -131.669412 0.000001 BFGS: 125 16:03:24 -131.669412 0.000001 BFGS: 126 16:03:24 -131.669412 0.000001 BFGS: 127 16:03:24 -131.669412 0.000001 BFGS: 128 16:03:24 -131.669412 0.000001 BFGS: 129 16:03:25 -131.669412 0.000001 BFGS: 130 16:03:25 -131.669412 0.000001 BFGS: 131 16:03:25 -131.669412 0.000001 BFGS: 132 16:03:25 -131.669412 0.000001 BFGS: 133 16:03:25 -131.669412 0.000001 BFGS: 134 16:03:25 -131.669412 0.000001 BFGS: 135 16:03:25 -131.669412 0.000001 BFGS: 136 16:03:26 -131.669412 0.000001 BFGS: 137 16:03:26 -131.669412 0.000001 BFGS: 138 16:03:26 -131.669412 0.000001 BFGS: 139 16:03:26 -131.669412 0.000001 BFGS: 140 16:03:26 -131.669412 0.000001 BFGS: 141 16:03:26 -131.669412 0.000001 BFGS: 142 16:03:26 -131.669412 0.000001 BFGS: 143 16:03:27 -131.669412 0.000001 BFGS: 144 16:03:27 -131.669412 0.000001 BFGS: 145 16:03:27 -131.669412 0.000001 BFGS: 146 16:03:27 -131.669412 0.000001 BFGS: 147 16:03:27 -131.669412 0.000001 BFGS: 148 16:03:27 -131.669412 0.000001 BFGS: 149 16:03:28 -131.669412 0.000001 BFGS: 150 16:03:28 -131.669412 0.000001 BFGS: 151 16:03:28 -131.669412 0.000001 BFGS: 152 16:03:29 -131.669412 0.000001 BFGS: 153 16:03:29 -131.669412 0.000001 BFGS: 154 16:03:29 -131.669412 0.000001 BFGS: 155 16:03:29 -131.669412 0.000001 BFGS: 156 16:03:29 -131.669412 0.000001 BFGS: 157 16:03:30 -131.669412 0.000001 BFGS: 158 16:03:30 -131.669412 0.000001 BFGS: 159 16:03:30 -131.669412 0.000001 BFGS: 160 16:03:30 -131.669412 0.000001 BFGS: 161 16:03:30 -131.669412 0.000001 BFGS: 162 16:03:31 -131.669412 0.000001 BFGS: 163 16:03:31 -131.669412 0.000001 BFGS: 164 16:03:31 -131.669412 0.000001 BFGS: 165 16:03:31 -131.669412 0.000001 BFGS: 166 16:03:32 -131.669412 0.000001 BFGS: 167 16:03:32 -131.669412 0.000001 BFGS: 168 16:03:32 -131.669412 0.000001 BFGS: 169 16:03:32 -131.669412 0.000001 BFGS: 170 16:03:32 -131.669412 0.000001 BFGS: 171 16:03:32 -131.669412 0.000001 BFGS: 172 16:03:32 -131.669412 0.000001 BFGS: 173 16:03:33 -131.669412 0.000001 BFGS: 174 16:03:33 -131.669412 0.000001 BFGS: 175 16:03:33 -131.669412 0.000001 BFGS: 176 16:03:33 -131.669412 0.000001 BFGS: 177 16:03:33 -131.669412 0.000001 BFGS: 178 16:03:34 -131.669412 0.000001 BFGS: 179 16:03:34 -131.669412 0.000001 BFGS: 180 16:03:34 -131.669412 0.000001 BFGS: 181 16:03:34 -131.669412 0.000001 BFGS: 182 16:03:35 -131.669412 0.000001 BFGS: 183 16:03:35 -131.669412 0.000001 BFGS: 184 16:03:35 -131.669412 0.000001 BFGS: 185 16:03:35 -131.669412 0.000001 BFGS: 186 16:03:35 -131.669412 0.000001 BFGS: 187 16:03:36 -131.669412 0.000001 BFGS: 188 16:03:36 -131.669412 0.000001 BFGS: 189 16:03:36 -131.669412 0.000001 BFGS: 190 16:03:36 -131.669412 0.000001 BFGS: 191 16:03:36 -131.669412 0.000001 BFGS: 192 16:03:36 -131.669412 0.000001 BFGS: 193 16:03:37 -131.669412 0.000001 BFGS: 194 16:03:37 -131.669412 0.000001 BFGS: 195 16:03:37 -131.669412 0.000001 BFGS: 196 16:03:37 -131.669412 0.000001 BFGS: 197 16:03:37 -131.669412 0.000001 BFGS: 198 16:03:37 -131.669412 0.000000 BFGS: 199 16:03:37 -131.669412 0.000000 BFGS: 200 16:03:38 -131.669412 0.000000 BFGS: 201 16:03:38 -131.669412 0.000000 BFGS: 202 16:03:38 -131.669412 0.000000 BFGS: 203 16:03:38 -131.669412 0.000000 BFGS: 204 16:03:38 -131.669412 0.000000 BFGS: 205 16:03:38 -131.669412 0.000000 BFGS: 206 16:03:38 -131.669412 0.000000 BFGS: 207 16:03:38 -131.669412 0.000000 BFGS: 208 16:03:39 -131.669412 0.000000 BFGS: 209 16:03:39 -131.669412 0.000000 BFGS: 210 16:03:39 -131.669412 0.000000 BFGS: 211 16:03:39 -131.669412 0.000000 BFGS: 212 16:03:39 -131.669412 0.000000 BFGS: 213 16:03:39 -131.669412 0.000000 BFGS: 214 16:03:40 -131.669412 0.000000 BFGS: 215 16:03:40 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-131.669412 0.000000 BFGS: 241 16:03:45 -131.669412 0.000000 BFGS: 242 16:03:45 -131.669412 0.000000 BFGS: 243 16:03:45 -131.669412 0.000000 BFGS: 244 16:03:46 -131.669412 0.000000 BFGS: 245 16:03:46 -131.669412 0.000000 BFGS: 246 16:03:46 -131.669412 0.000000 BFGS: 247 16:03:46 -131.669412 0.000000 BFGS: 248 16:03:47 -131.669412 0.000000 BFGS: 249 16:03:47 -131.669412 0.000000 BFGS: 250 16:03:47 -131.669412 0.000000 BFGS: 251 16:03:48 -131.669412 0.000000 BFGS: 252 16:03:48 -131.669412 0.000000 BFGS: 253 16:03:48 -131.669412 0.000000 BFGS: 254 16:03:48 -131.669412 0.000000 BFGS: 255 16:03:48 -131.669412 0.000000 BFGS: 256 16:03:48 -131.669412 0.000000 BFGS: 257 16:03:48 -131.669412 0.000000 BFGS: 258 16:03:49 -131.669412 0.000000 BFGS: 259 16:03:49 -131.669412 0.000000 BFGS: 260 16:03:49 -131.669412 0.000000 BFGS: 261 16:03:49 -131.669412 0.000000 BFGS: 262 16:03:49 -131.669412 0.000000 BFGS: 263 16:03:50 -131.669412 0.000000 BFGS: 264 16:03:50 -131.669412 0.000000 BFGS: 265 16:03:50 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-131.669412 0.000000 BFGS: 291 16:03:55 -131.669412 0.000000 BFGS: 292 16:03:56 -131.669412 0.000000 BFGS: 293 16:03:56 -131.669412 0.000000 BFGS: 294 16:03:56 -131.669412 0.000000 BFGS: 295 16:03:56 -131.669412 0.000000 BFGS: 296 16:03:56 -131.669412 0.000000 BFGS: 297 16:03:56 -131.669412 0.000000 BFGS: 298 16:03:57 -131.669412 0.000000 BFGS: 299 16:03:57 -131.669412 0.000000 BFGS: 300 16:03:57 -131.669412 0.000000 BFGS: 301 16:03:57 -131.669412 0.000000 BFGS: 302 16:03:58 -131.669412 0.000000 BFGS: 303 16:03:58 -131.669412 0.000000 BFGS: 304 16:03:58 -131.669412 0.000000 BFGS: 305 16:03:58 -131.669412 0.000000 BFGS: 306 16:03:59 -131.669412 0.000000 BFGS: 307 16:03:59 -131.669412 0.000000 BFGS: 308 16:03:59 -131.669412 0.000000 BFGS: 309 16:03:59 -131.669412 0.000000 BFGS: 310 16:03:59 -131.669412 0.000000 BFGS: 311 16:03:59 -131.669412 0.000000 BFGS: 312 16:03:59 -131.669412 0.000000 BFGS: 313 16:04:00 -131.669412 0.000000 BFGS: 314 16:04:00 -131.669412 0.000000 BFGS: 315 16:04:00 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-131.669412 0.000000 BFGS: 2232 16:11:43 -131.669412 0.000000 BFGS: 2233 16:11:43 -131.669412 0.000000 BFGS: 2234 16:11:43 -131.669412 0.000000 BFGS: 2235 16:11:43 -131.669412 0.000000 BFGS: 2236 16:11:43 -131.669412 0.000000 BFGS: 2237 16:11:44 -131.669412 0.000000 BFGS: 2238 16:11:44 -131.669412 0.000000 BFGS: 2239 16:11:44 -131.669412 0.000000 BFGS: 2240 16:11:45 -131.669412 0.000000 BFGS: 2241 16:11:45 -131.669412 0.000000 BFGS: 2242 16:11:45 -131.669412 0.000000 BFGS: 2243 16:11:46 -131.669412 0.000000 BFGS: 2244 16:11:46 -131.669412 0.000000 BFGS: 2245 16:11:46 -131.669412 0.000000 BFGS: 2246 16:11:46 -131.669412 0.000000 BFGS: 2247 16:11:47 -131.669412 0.000000 BFGS: 2248 16:11:47 -131.669412 0.000000 BFGS: 2249 16:11:47 -131.669412 0.000000 BFGS: 2250 16:11:47 -131.669412 0.000000 BFGS: 2251 16:11:47 -131.669412 0.000000 BFGS: 2252 16:11:48 -131.669412 0.000000 BFGS: 2253 16:11:48 -131.669412 0.000000 BFGS: 2254 16:11:48 -131.669412 0.000000 BFGS: 2255 16:11:48 -131.669412 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2280 16:11:54 -131.669412 0.000000 BFGS: 2281 16:11:54 -131.669412 0.000000 BFGS: 2282 16:11:54 -131.669412 0.000000 BFGS: 2283 16:11:55 -131.669412 0.000000 BFGS: 2284 16:11:55 -131.669412 0.000000 BFGS: 2285 16:11:55 -131.669412 0.000000 BFGS: 2286 16:11:56 -131.669412 0.000000 BFGS: 2287 16:11:56 -131.669412 0.000000 BFGS: 2288 16:11:56 -131.669412 0.000000 BFGS: 2289 16:11:57 -131.669412 0.000000 BFGS: 2290 16:11:57 -131.669412 0.000000 BFGS: 2291 16:11:57 -131.669412 0.000000 BFGS: 2292 16:11:57 -131.669412 0.000000 BFGS: 2293 16:11:57 -131.669412 0.000000 BFGS: 2294 16:11:58 -131.669412 0.000000 BFGS: 2295 16:11:58 -131.669412 0.000000 BFGS: 2296 16:11:58 -131.669412 0.000000 BFGS: 2297 16:11:58 -131.669412 0.000000 BFGS: 2298 16:11:59 -131.669412 0.000000 BFGS: 2299 16:11:59 -131.669412 0.000000 BFGS: 2300 16:11:59 -131.669412 0.000000 BFGS: 2301 16:11:59 -131.669412 0.000000 BFGS: 2302 16:11:59 -131.669412 0.000000 BFGS: 2303 16:11:59 -131.669412 0.000000 BFGS: 2304 16:12:00 -131.669412 0.000000 BFGS: 2305 16:12:00 -131.669412 0.000000 BFGS: 2306 16:12:00 -131.669412 0.000000 BFGS: 2307 16:12:00 -131.669412 0.000000 BFGS: 2308 16:12:01 -131.669412 0.000000 BFGS: 2309 16:12:01 -131.669412 0.000000 BFGS: 2310 16:12:01 -131.669412 0.000000 BFGS: 2311 16:12:01 -131.669412 0.000000 BFGS: 2312 16:12:02 -131.669412 0.000000 BFGS: 2313 16:12:02 -131.669412 0.000000 BFGS: 2314 16:12:02 -131.669412 0.000000 BFGS: 2315 16:12:02 -131.669412 0.000000 BFGS: 2316 16:12:03 -131.669412 0.000000 BFGS: 2317 16:12:03 -131.669412 0.000000 BFGS: 2318 16:12:03 -131.669412 0.000000 BFGS: 2319 16:12:03 -131.669412 0.000000 BFGS: 2320 16:12:04 -131.669412 0.000000 BFGS: 2321 16:12:04 -131.669412 0.000000 BFGS: 2322 16:12:04 -131.669412 0.000000 BFGS: 2323 16:12:04 -131.669412 0.000000 BFGS: 2324 16:12:05 -131.669412 0.000000 BFGS: 2325 16:12:05 -131.669412 0.000000 BFGS: 2326 16:12:05 -131.669412 0.000000 BFGS: 2327 16:12:05 -131.669412 0.000000 BFGS: 2328 16:12:05 -131.669412 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2353 16:12:11 -131.669412 0.000000 BFGS: 2354 16:12:11 -131.669412 0.000000 BFGS: 2355 16:12:12 -131.669412 0.000000 BFGS: 2356 16:12:12 -131.669412 0.000000 BFGS: 2357 16:12:12 -131.669412 0.000000 BFGS: 2358 16:12:12 -131.669412 0.000000 BFGS: 2359 16:12:13 -131.669412 0.000000 BFGS: 2360 16:12:13 -131.669412 0.000000 BFGS: 2361 16:12:13 -131.669412 0.000000 BFGS: 2362 16:12:13 -131.669412 0.000000 BFGS: 2363 16:12:14 -131.669412 0.000000 BFGS: 2364 16:12:14 -131.669412 0.000000 BFGS: 2365 16:12:14 -131.669412 0.000000 BFGS: 2366 16:12:14 -131.669412 0.000000 BFGS: 2367 16:12:14 -131.669412 0.000000 BFGS: 2368 16:12:15 -131.669412 0.000000 BFGS: 2369 16:12:15 -131.669412 0.000000 BFGS: 2370 16:12:15 -131.669412 0.000000 BFGS: 2371 16:12:15 -131.669412 0.000000 BFGS: 2372 16:12:16 -131.669412 0.000000 BFGS: 2373 16:12:16 -131.669412 0.000000 BFGS: 2374 16:12:16 -131.669412 0.000000 BFGS: 2375 16:12:16 -131.669412 0.000000 BFGS: 2376 16:12:16 -131.669412 0.000000 BFGS: 2377 16:12:17 -131.669412 0.000000 BFGS: 2378 16:12:17 -131.669412 0.000000 BFGS: 2379 16:12:17 -131.669412 0.000000 BFGS: 2380 16:12:17 -131.669412 0.000000 BFGS: 2381 16:12:18 -131.669412 0.000000 BFGS: 2382 16:12:18 -131.669412 0.000000 BFGS: 2383 16:12:18 -131.669412 0.000000 BFGS: 2384 16:12:18 -131.669412 0.000000 BFGS: 2385 16:12:19 -131.669412 0.000000 BFGS: 2386 16:12:19 -131.669412 0.000000 BFGS: 2387 16:12:19 -131.669412 0.000000 BFGS: 2388 16:12:19 -131.669412 0.000000 BFGS: 2389 16:12:20 -131.669412 0.000000 BFGS: 2390 16:12:20 -131.669412 0.000000 BFGS: 2391 16:12:20 -131.669412 0.000000 BFGS: 2392 16:12:20 -131.669412 0.000000 BFGS: 2393 16:12:20 -131.669412 0.000000 BFGS: 2394 16:12:21 -131.669412 0.000000 BFGS: 2395 16:12:21 -131.669412 0.000000 BFGS: 2396 16:12:21 -131.669412 0.000000 BFGS: 2397 16:12:21 -131.669412 0.000000 BFGS: 2398 16:12:21 -131.669412 0.000000 BFGS: 2399 16:12:22 -131.669412 0.000000 BFGS: 2400 16:12:22 -131.669412 0.000000 BFGS: 2401 16:12:22 -131.669412 0.000000 BFGS: 2402 16:12:23 -131.669412 0.000000 BFGS: 2403 16:12:23 -131.669412 0.000000 BFGS: 2404 16:12:23 -131.669412 0.000000 BFGS: 2405 16:12:24 -131.669412 0.000000 BFGS: 2406 16:12:24 -131.669412 0.000000 BFGS: 2407 16:12:24 -131.669412 0.000000 BFGS: 2408 16:12:24 -131.669412 0.000000 BFGS: 2409 16:12:24 -131.669412 0.000000 BFGS: 2410 16:12:25 -131.669412 0.000000 BFGS: 2411 16:12:25 -131.669412 0.000000 BFGS: 2412 16:12:25 -131.669412 0.000000 BFGS: 2413 16:12:25 -131.669412 0.000000 BFGS: 2414 16:12:26 -131.669412 0.000000 BFGS: 2415 16:12:26 -131.669412 0.000000 BFGS: 2416 16:12:26 -131.669412 0.000000 BFGS: 2417 16:12:26 -131.669412 0.000000 BFGS: 2418 16:12:26 -131.669412 0.000000 BFGS: 2419 16:12:27 -131.669412 0.000000 BFGS: 2420 16:12:27 -131.669412 0.000000 BFGS: 2421 16:12:27 -131.669412 0.000000 BFGS: 2422 16:12:27 -131.669412 0.000000 BFGS: 2423 16:12:27 -131.669412 0.000000 BFGS: 2424 16:12:28 -131.669412 0.000000 BFGS: 2425 16:12:28 -131.669412 0.000000 BFGS: 2426 16:12:28 -131.669412 0.000000 BFGS: 2427 16:12:28 -131.669412 0.000000 BFGS: 2428 16:12:28 -131.669412 0.000000 BFGS: 2429 16:12:29 -131.669412 0.000000 BFGS: 2430 16:12:29 -131.669412 0.000000 BFGS: 2431 16:12:29 -131.669412 0.000000 BFGS: 2432 16:12:29 -131.669412 0.000000 BFGS: 2433 16:12:29 -131.669412 0.000000 BFGS: 2434 16:12:30 -131.669412 0.000000 BFGS: 2435 16:12:30 -131.669412 0.000000 BFGS: 2436 16:12:30 -131.669412 0.000000 BFGS: 2437 16:12:30 -131.669412 0.000000 BFGS: 2438 16:12:31 -131.669412 0.000000 BFGS: 2439 16:12:31 -131.669412 0.000000 BFGS: 2440 16:12:31 -131.669412 0.000000 BFGS: 2441 16:12:31 -131.669412 0.000000 BFGS: 2442 16:12:32 -131.669412 0.000000 BFGS: 2443 16:12:32 -131.669412 0.000000 BFGS: 2444 16:12:32 -131.669412 0.000000 BFGS: 2445 16:12:32 -131.669412 0.000000 BFGS: 2446 16:12:32 -131.669412 0.000000 BFGS: 2447 16:12:33 -131.669412 0.000000 BFGS: 2448 16:12:33 -131.669412 0.000000 BFGS: 2449 16:12:33 -131.669412 0.000000 BFGS: 2450 16:12:33 -131.669412 0.000000 BFGS: 2451 16:12:33 -131.669412 0.000000 BFGS: 2452 16:12:34 -131.669412 0.000000 BFGS: 2453 16:12:34 -131.669412 0.000000 BFGS: 2454 16:12:34 -131.669412 0.000000 Minimization converged after 2454 steps. Maximum force component: 1.2316340655682551e-09 eV/Angstrom Maximum stress component: 8.927646178788142e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.76566697e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.78149415e-18] [6.25000000e-01 0.00000000e+00 8.75000000e-01] [3.75000000e-01 0.00000000e+00 1.25000000e-01] [8.75000000e-01 5.00000000e-01 1.25000000e-01] [1.25000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.38158771e-01 0.00000000e+00 2.61841230e-01] [7.61841229e-01 0.00000000e+00 7.38158770e-01] [7.61841229e-01 0.00000000e+00 2.85523688e-01] [2.38158771e-01 0.00000000e+00 7.14476312e-01] [2.61841229e-01 5.00000000e-01 2.85523688e-01] [7.38158771e-01 5.00000000e-01 7.14476312e-01] [7.38158771e-01 5.00000000e-01 2.61841230e-01] [2.61841229e-01 5.00000000e-01 7.38158770e-01] [9.88158770e-01 7.73682459e-01 7.38158770e-01] [1.18412296e-02 7.73682459e-01 2.61841230e-01] [1.18412296e-02 2.26317541e-01 2.61841230e-01] [9.88158770e-01 2.26317541e-01 7.38158770e-01] [5.11841230e-01 7.26317541e-01 2.61841230e-01] [4.88158770e-01 7.26317541e-01 7.38158770e-01] [4.88158770e-01 2.73682459e-01 7.38158770e-01] [5.11841230e-01 2.73682459e-01 2.61841230e-01]] cellpar = Cell([[10.502183138376342, 3.871809120572041e-19, -0.014067758449934005], [2.228181928594274e-19, 6.063443732779574, -6.1229205457743865e-21], [-3.4940960890419173, -1.3377491817866464e-19, 4.955465862309796]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94524355e-10 7.24287145e-30 -7.15398435e-11] [-1.94524355e-10 -7.24287145e-30 7.15398435e-11] [-7.45833522e-10 -2.79063878e-29 4.10273284e-10] [ 7.45833522e-10 2.79063878e-29 -4.10273284e-10] [-1.98887558e-10 -1.72517348e-10 2.63602942e-10] [ 1.98887558e-10 -1.72517348e-10 -2.63602942e-10] [ 1.98887558e-10 1.72517348e-10 -2.63602942e-10] [-1.98887558e-10 1.72517348e-10 2.63602942e-10] [-2.24646995e-10 -8.62369474e-30 3.41427706e-10] [ 2.24646995e-10 8.62369474e-30 -3.41427706e-10] [-1.23163407e-09 -4.52359068e-29 -1.68450393e-10] [ 1.23163407e-09 4.52359068e-29 1.68450393e-10] [-8.60028151e-10 -3.24052638e-29 8.48062703e-10] [ 8.60028151e-10 3.24800015e-29 -8.48062703e-10] [ 3.60568672e-10 1.30238848e-29 2.68160771e-10] [-3.60568672e-10 -1.29865159e-29 -2.68160771e-10] [ 2.63126847e-10 4.37133676e-10 3.83571395e-10] [-2.63126847e-10 4.37133676e-10 -3.83571395e-10] [-2.63126847e-10 -4.37133676e-10 -3.83571395e-10] [ 2.63126847e-10 -4.37133676e-10 3.83571395e-10] [-1.88530223e-10 -4.03263082e-10 -7.61770326e-10] [ 1.88530223e-10 -4.03263082e-10 7.61770326e-10] [ 1.88530223e-10 4.03263082e-10 7.61770326e-10] [-1.88530223e-10 4.03263082e-10 -7.61770326e-10]] stress = [-4.50577284e-10 8.92764618e-10 -4.41376717e-10 -1.44067428e-29 4.61730525e-10 2.81913986e-29] energy per atom = -4.702479014171819 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP28_10_acehmno_2m2n2o, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.