element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4331', '0.78839716', '0.86755379', '0.41038984', '0.36302195'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.78839716 0. 0.25 ] [0.36755379 0.91038984 0.86302195]] spacegroup = 206 cell = [[9.4331, 0, 0], [0, 9.4331, 0], [0, 0, 9.4331]] ========================================= Step Time Energy fmax BFGS: 0 14:27:47 -2405.230924 2.359571 BFGS: 1 14:27:47 -2409.140524 1.317338 BFGS: 2 14:27:48 -2411.224294 0.435574 BFGS: 3 14:27:48 -2411.311442 0.436536 BFGS: 4 14:27:48 -2411.468007 0.439432 BFGS: 5 14:27:48 -2411.551337 0.439452 BFGS: 6 14:27:48 -2411.708589 0.433907 BFGS: 7 14:27:48 -2411.812501 0.421590 BFGS: 8 14:27:48 -2411.852772 0.408047 BFGS: 9 14:27:48 -2411.869972 0.399318 BFGS: 10 14:27:48 -2411.907473 0.373256 BFGS: 11 14:27:48 -2411.949518 0.338910 BFGS: 12 14:27:48 -2411.992253 0.305612 BFGS: 13 14:27:48 -2412.033952 0.273156 BFGS: 14 14:27:49 -2412.074869 0.247056 BFGS: 15 14:27:49 -2412.115000 0.236406 BFGS: 16 14:27:49 -2412.151779 0.218087 BFGS: 17 14:27:49 -2412.184198 0.193869 BFGS: 18 14:27:49 -2412.214438 0.164859 BFGS: 19 14:27:49 -2412.237827 0.131771 BFGS: 20 14:27:49 -2412.257166 0.094765 BFGS: 21 14:27:49 -2412.268837 0.053790 BFGS: 22 14:27:49 -2412.273893 0.013091 BFGS: 23 14:27:50 -2412.273156 0.008453 BFGS: 24 14:27:50 -2412.273009 0.001209 BFGS: 25 14:27:50 -2412.273070 0.000319 BFGS: 26 14:27:50 -2412.273070 0.000062 BFGS: 27 14:27:50 -2412.272959 0.000021 BFGS: 28 14:27:51 -2412.272973 0.000001 BFGS: 29 14:27:51 -2412.273008 0.000002 BFGS: 30 14:27:51 -2412.272229 0.000095 BFGS: 31 14:27:51 -2412.273012 0.000002 BFGS: 32 14:27:51 -2412.272965 0.000001 BFGS: 33 14:27:51 -2412.273024 0.000001 BFGS: 34 14:27:52 -2412.272168 0.000085 BFGS: 35 14:27:52 -2412.272994 0.000010 BFGS: 36 14:27:52 -2412.273074 0.000002 BFGS: 37 14:27:52 -2412.272966 0.000001 BFGS: 38 14:27:52 -2412.272969 0.000002 BFGS: 39 14:27:52 -2412.272957 0.000001 BFGS: 40 14:27:53 -2412.273021 0.000001 BFGS: 41 14:27:53 -2412.272965 0.000001 BFGS: 42 14:27:53 -2412.272942 0.000001 BFGS: 43 14:27:53 -2412.273049 0.000001 BFGS: 44 14:27:53 -2412.272947 0.000001 BFGS: 45 14:27:53 -2412.273002 0.000001 BFGS: 46 14:27:53 -2412.272998 0.000001 BFGS: 47 14:27:53 -2412.273011 0.000001 BFGS: 48 14:27:53 -2412.272977 0.000001 BFGS: 49 14:27:53 -2412.272959 0.000001 BFGS: 50 14:27:54 -2412.272949 0.000001 BFGS: 51 14:27:54 -2412.272954 0.000000 BFGS: 52 14:27:54 -2412.273008 0.000001 BFGS: 53 14:27:54 -2412.272970 0.000001 BFGS: 54 14:27:54 -2412.272161 0.000084 BFGS: 55 14:27:54 -2412.272979 0.000002 BFGS: 56 14:27:54 -2412.273020 0.000001 BFGS: 57 14:27:54 -2412.272981 0.000001 BFGS: 58 14:27:55 -2412.272990 0.000001 BFGS: 59 14:27:55 -2412.272991 0.000001 BFGS: 60 14:27:56 -2412.272991 0.000001 BFGS: 61 14:27:56 -2412.272982 0.000001 BFGS: 62 14:27:56 -2412.273022 0.000001 BFGS: 63 14:27:57 -2412.272971 0.000001 BFGS: 64 14:27:57 -2412.272195 0.000084 BFGS: 65 14:27:57 -2412.272995 0.000001 BFGS: 66 14:27:57 -2412.272997 0.000001 BFGS: 67 14:27:57 -2412.272962 0.000001 BFGS: 68 14:27:57 -2412.272987 0.000001 BFGS: 69 14:27:57 -2412.273011 0.000001 BFGS: 70 14:27:57 -2412.273006 0.000002 BFGS: 71 14:27:58 -2412.272996 0.000001 BFGS: 72 14:27:58 -2412.272995 0.000001 BFGS: 73 14:27:58 -2412.272994 0.000001 BFGS: 74 14:27:58 -2412.272138 0.000085 BFGS: 75 14:27:58 -2412.273060 0.000002 BFGS: 76 14:27:58 -2412.273062 0.000002 BFGS: 77 14:27:58 -2412.273064 0.000002 BFGS: 78 14:27:58 -2412.273057 0.000002 BFGS: 79 14:27:58 -2412.272988 0.000002 BFGS: 80 14:27:59 -2412.272984 0.000001 BFGS: 81 14:27:59 -2412.273115 0.000002 BFGS: 82 14:27:59 -2412.273018 0.000001 BFGS: 83 14:27:59 -2412.273011 0.000001 BFGS: 84 14:27:59 -2412.273009 0.000001 BFGS: 85 14:27:59 -2412.273010 0.000001 BFGS: 86 14:27:59 -2412.273044 0.000002 BFGS: 87 14:27:59 -2412.273009 0.000001 BFGS: 88 14:27:59 -2412.272974 0.000001 BFGS: 89 14:27:59 -2412.272995 0.000001 BFGS: 90 14:27:59 -2412.273009 0.000001 BFGS: 91 14:28:00 -2412.273009 0.000001 BFGS: 92 14:28:00 -2412.272205 0.000084 BFGS: 93 14:28:00 -2412.273149 0.000003 BFGS: 94 14:28:00 -2412.273153 0.000003 BFGS: 95 14:28:00 -2412.273116 0.000002 BFGS: 96 14:28:00 -2412.273185 0.000003 BFGS: 97 14:28:00 -2412.273177 0.000003 BFGS: 98 14:28:00 -2412.273152 0.000003 BFGS: 99 14:28:00 -2412.273174 0.000003 BFGS: 100 14:28:01 -2412.273151 0.000003 BFGS: 101 14:28:01 -2412.273086 0.000002 BFGS: 102 14:28:01 -2412.273172 0.000003 BFGS: 103 14:28:01 -2412.273141 0.000003 BFGS: 104 14:28:01 -2412.273127 0.000003 BFGS: 105 14:28:01 -2412.272363 0.000082 BFGS: 106 14:28:01 -2412.273089 0.000002 BFGS: 107 14:28:01 -2412.273087 0.000002 BFGS: 108 14:28:02 -2412.273044 0.000002 BFGS: 109 14:28:02 -2412.273082 0.000002 BFGS: 110 14:28:02 -2412.273112 0.000002 BFGS: 111 14:28:02 -2412.273045 0.000003 BFGS: 112 14:28:02 -2412.272896 0.000001 BFGS: 113 14:28:02 -2412.272952 0.000001 BFGS: 114 14:28:03 -2412.272979 0.000001 BFGS: 115 14:28:03 -2412.273028 0.000002 BFGS: 116 14:28:03 -2412.272978 0.000001 BFGS: 117 14:28:03 -2412.272975 0.000001 BFGS: 118 14:28:03 -2412.273028 0.000002 BFGS: 119 14:28:04 -2412.272977 0.000001 BFGS: 120 14:28:04 -2412.272980 0.000001 BFGS: 121 14:28:04 -2412.272951 0.000001 BFGS: 122 14:28:04 -2412.272980 0.000001 BFGS: 123 14:28:04 -2412.273023 0.000002 BFGS: 124 14:28:04 -2412.272979 0.000001 BFGS: 125 14:28:05 -2412.272979 0.000001 BFGS: 126 14:28:05 -2412.272937 0.000001 BFGS: 127 14:28:05 -2412.273052 0.000002 BFGS: 128 14:28:05 -2412.272942 0.000001 BFGS: 129 14:28:05 -2412.272984 0.000001 BFGS: 130 14:28:05 -2412.272174 0.000084 BFGS: 131 14:28:06 -2412.273015 0.000002 BFGS: 132 14:28:06 -2412.273024 0.000002 BFGS: 133 14:28:06 -2412.273005 0.000002 BFGS: 134 14:28:06 -2412.273020 0.000002 BFGS: 135 14:28:07 -2412.273004 0.000002 BFGS: 136 14:28:07 -2412.273020 0.000002 BFGS: 137 14:28:07 -2412.273002 0.000002 BFGS: 138 14:28:07 -2412.273019 0.000002 BFGS: 139 14:28:08 -2412.273014 0.000003 BFGS: 140 14:28:08 -2412.272978 0.000001 BFGS: 141 14:28:08 -2412.273029 0.000002 BFGS: 142 14:28:08 -2412.272979 0.000001 BFGS: 143 14:28:08 -2412.273063 0.000002 BFGS: 144 14:28:09 -2412.272970 0.000002 BFGS: 145 14:28:09 -2412.273029 0.000002 BFGS: 146 14:28:09 -2412.272956 0.000001 BFGS: 147 14:28:09 -2412.272955 0.000001 BFGS: 148 14:28:09 -2412.272227 0.000083 BFGS: 149 14:28:10 -2412.273124 0.000003 BFGS: 150 14:28:10 -2412.273103 0.000002 BFGS: 151 14:28:10 -2412.273073 0.000002 BFGS: 152 14:28:10 -2412.273107 0.000002 BFGS: 153 14:28:10 -2412.273060 0.000002 BFGS: 154 14:28:11 -2412.273074 0.000002 BFGS: 155 14:28:11 -2412.273106 0.000002 BFGS: 156 14:28:11 -2412.273050 0.000002 BFGS: 157 14:28:11 -2412.273055 0.000002 BFGS: 158 14:28:11 -2412.273093 0.000002 BFGS: 159 14:28:12 -2412.273054 0.000002 BFGS: 160 14:28:12 -2412.272236 0.000083 BFGS: 161 14:28:12 -2412.273160 0.000003 BFGS: 162 14:28:12 -2412.272253 0.000083 BFGS: 163 14:28:12 -2412.272933 0.000003 BFGS: 164 14:28:13 -2412.273059 0.000003 BFGS: 165 14:28:13 -2412.272984 0.000002 BFGS: 166 14:28:13 -2412.272213 0.000082 BFGS: 167 14:28:13 -2412.273067 0.000002 BFGS: 168 14:28:13 -2412.273040 0.000003 BFGS: 169 14:28:13 -2412.273006 0.000002 BFGS: 170 14:28:13 -2412.273065 0.000003 BFGS: 171 14:28:13 -2412.273021 0.000002 BFGS: 172 14:28:13 -2412.273055 0.000003 BFGS: 173 14:28:14 -2412.273030 0.000002 BFGS: 174 14:28:14 -2412.273090 0.000003 BFGS: 175 14:28:14 -2412.273036 0.000002 BFGS: 176 14:28:14 -2412.273088 0.000003 BFGS: 177 14:28:14 -2412.273042 0.000002 BFGS: 178 14:28:14 -2412.273064 0.000003 BFGS: 179 14:28:14 -2412.273099 0.000003 BFGS: 180 14:28:14 -2412.273025 0.000002 BFGS: 181 14:28:15 -2412.272285 0.000082 BFGS: 182 14:28:15 -2412.273066 0.000003 BFGS: 183 14:28:15 -2412.273085 0.000003 BFGS: 184 14:28:15 -2412.273041 0.000002 BFGS: 185 14:28:15 -2412.273063 0.000003 BFGS: 186 14:28:15 -2412.273064 0.000003 BFGS: 187 14:28:15 -2412.273064 0.000003 BFGS: 188 14:28:16 -2412.273100 0.000003 BFGS: 189 14:28:16 -2412.273025 0.000002 BFGS: 190 14:28:16 -2412.273088 0.000003 BFGS: 191 14:28:16 -2412.273035 0.000002 BFGS: 192 14:28:16 -2412.273097 0.000003 BFGS: 193 14:28:16 -2412.273088 0.000003 BFGS: 194 14:28:16 -2412.273042 0.000002 BFGS: 195 14:28:17 -2412.273064 0.000003 BFGS: 196 14:28:17 -2412.273099 0.000003 BFGS: 197 14:28:17 -2412.272220 0.000083 BFGS: 198 14:28:17 -2412.273096 0.000003 BFGS: 199 14:28:17 -2412.273088 0.000003 BFGS: 200 14:28:17 -2412.273042 0.000002 BFGS: 201 14:28:17 -2412.273064 0.000003 BFGS: 202 14:28:18 -2412.273099 0.000003 BFGS: 203 14:28:18 -2412.273025 0.000002 BFGS: 204 14:28:18 -2412.273091 0.000003 BFGS: 205 14:28:18 -2412.273042 0.000002 BFGS: 206 14:28:18 -2412.273095 0.000003 BFGS: 207 14:28:18 -2412.273025 0.000002 BFGS: 208 14:28:19 -2412.273091 0.000003 BFGS: 209 14:28:19 -2412.273046 0.000002 BFGS: 210 14:28:19 -2412.273036 0.000002 BFGS: 211 14:28:19 -2412.272286 0.000082 BFGS: 212 14:28:19 -2412.273070 0.000003 BFGS: 213 14:28:19 -2412.273087 0.000003 BFGS: 214 14:28:19 -2412.273041 0.000002 BFGS: 215 14:28:19 -2412.273034 0.000002 BFGS: 216 14:28:20 -2412.273088 0.000003 BFGS: 217 14:28:20 -2412.273042 0.000002 BFGS: 218 14:28:20 -2412.273061 0.000003 BFGS: 219 14:28:20 -2412.273037 0.000002 BFGS: 220 14:28:20 -2412.273092 0.000003 BFGS: 221 14:28:20 -2412.273042 0.000002 BFGS: 222 14:28:20 -2412.273096 0.000003 BFGS: 223 14:28:20 -2412.273025 0.000002 BFGS: 224 14:28:21 -2412.273092 0.000003 BFGS: 225 14:28:21 -2412.273047 0.000002 BFGS: 226 14:28:21 -2412.273037 0.000002 BFGS: 227 14:28:21 -2412.273092 0.000003 BFGS: 228 14:28:21 -2412.273036 0.000002 BFGS: 229 14:28:21 -2412.273098 0.000003 BFGS: 230 14:28:22 -2412.273088 0.000003 BFGS: 231 14:28:22 -2412.273042 0.000002 BFGS: 232 14:28:22 -2412.273061 0.000003 BFGS: 233 14:28:22 -2412.273071 0.000003 BFGS: 234 14:28:22 -2412.273080 0.000003 BFGS: 235 14:28:22 -2412.273046 0.000002 BFGS: 236 14:28:22 -2412.273036 0.000002 BFGS: 237 14:28:22 -2412.273089 0.000003 BFGS: 238 14:28:23 -2412.273036 0.000002 BFGS: 239 14:28:23 -2412.273071 0.000003 BFGS: 240 14:28:23 -2412.273080 0.000003 BFGS: 241 14:28:23 -2412.273046 0.000002 BFGS: 242 14:28:23 -2412.273036 0.000002 BFGS: 243 14:28:23 -2412.273089 0.000003 BFGS: 244 14:28:23 -2412.273036 0.000002 BFGS: 245 14:28:23 -2412.273071 0.000003 BFGS: 246 14:28:24 -2412.273080 0.000003 BFGS: 247 14:28:24 -2412.273046 0.000002 BFGS: 248 14:28:24 -2412.273036 0.000002 BFGS: 249 14:28:24 -2412.273089 0.000003 BFGS: 250 14:28:24 -2412.272231 0.000083 BFGS: 251 14:28:24 -2412.273115 0.000003 BFGS: 252 14:28:24 -2412.272285 0.000082 BFGS: 253 14:28:24 -2412.273096 0.000003 BFGS: 254 14:28:25 -2412.273024 0.000002 BFGS: 255 14:28:25 -2412.273091 0.000003 BFGS: 256 14:28:25 -2412.273016 0.000002 BFGS: 257 14:28:25 -2412.273033 0.000002 BFGS: 258 14:28:25 -2412.273092 0.000003 BFGS: 259 14:28:25 -2412.273036 0.000002 BFGS: 260 14:28:25 -2412.273037 0.000002 BFGS: 261 14:28:25 -2412.273092 0.000003 BFGS: 262 14:28:26 -2412.273047 0.000002 BFGS: 263 14:28:26 -2412.273037 0.000002 BFGS: 264 14:28:26 -2412.272290 0.000082 BFGS: 265 14:28:26 -2412.273101 0.000003 BFGS: 266 14:28:26 -2412.273086 0.000003 BFGS: 267 14:28:26 -2412.273015 0.000002 BFGS: 268 14:28:26 -2412.273036 0.000002 BFGS: 269 14:28:27 -2412.273088 0.000003 BFGS: 270 14:28:27 -2412.273042 0.000002 BFGS: 271 14:28:27 -2412.273035 0.000002 BFGS: 272 14:28:27 -2412.273092 0.000003 BFGS: 273 14:28:27 -2412.273046 0.000002 BFGS: 274 14:28:27 -2412.273035 0.000002 BFGS: 275 14:28:28 -2412.273092 0.000003 BFGS: 276 14:28:28 -2412.273051 0.000002 BFGS: 277 14:28:28 -2412.273037 0.000002 BFGS: 278 14:28:28 -2412.273092 0.000003 BFGS: 279 14:28:28 -2412.273040 0.000002 BFGS: 280 14:28:28 -2412.273072 0.000003 BFGS: 281 14:28:29 -2412.273081 0.000003 BFGS: 282 14:28:29 -2412.273064 0.000003 BFGS: 283 14:28:29 -2412.273065 0.000003 BFGS: 284 14:28:29 -2412.273105 0.000003 BFGS: 285 14:28:29 -2412.273025 0.000002 BFGS: 286 14:28:29 -2412.273092 0.000003 BFGS: 287 14:28:29 -2412.273042 0.000002 BFGS: 288 14:28:30 -2412.273061 0.000003 BFGS: 289 14:28:30 -2412.273071 0.000003 BFGS: 290 14:28:30 -2412.273081 0.000003 BFGS: 291 14:28:30 -2412.272242 0.000083 BFGS: 292 14:28:30 -2412.273115 0.000003 BFGS: 293 14:28:31 -2412.273033 0.000002 BFGS: 294 14:28:31 -2412.273092 0.000003 BFGS: 295 14:28:31 -2412.273010 0.000002 BFGS: 296 14:28:31 -2412.273092 0.000003 BFGS: 297 14:28:31 -2412.273051 0.000002 BFGS: 298 14:28:31 -2412.273037 0.000002 BFGS: 299 14:28:32 -2412.273092 0.000003 BFGS: 300 14:28:32 -2412.273040 0.000002 BFGS: 301 14:28:32 -2412.273072 0.000003 BFGS: 302 14:28:32 -2412.273081 0.000003 BFGS: 303 14:28:32 -2412.273038 0.000002 BFGS: 304 14:28:32 -2412.273036 0.000002 BFGS: 305 14:28:33 -2412.273092 0.000003 BFGS: 306 14:28:33 -2412.272238 0.000083 BFGS: 307 14:28:33 -2412.273098 0.000003 BFGS: 308 14:28:33 -2412.273092 0.000003 BFGS: 309 14:28:33 -2412.273040 0.000002 BFGS: 310 14:28:33 -2412.273037 0.000002 BFGS: 311 14:28:34 -2412.273092 0.000003 BFGS: 312 14:28:34 -2412.273051 0.000002 BFGS: 313 14:28:34 -2412.273037 0.000002 BFGS: 314 14:28:34 -2412.273093 0.000003 BFGS: 315 14:28:34 -2412.273052 0.000002 BFGS: 316 14:28:34 -2412.273038 0.000002 BFGS: 317 14:28:35 -2412.273089 0.000003 BFGS: 318 14:28:35 -2412.273069 0.000003 BFGS: 319 14:28:35 -2412.273044 0.000003 BFGS: 320 14:28:35 -2412.272233 0.000083 BFGS: 321 14:28:35 -2412.273076 0.000003 BFGS: 322 14:28:35 -2412.273081 0.000003 BFGS: 323 14:28:35 -2412.273039 0.000002 BFGS: 324 14:28:36 -2412.273089 0.000003 BFGS: 325 14:28:36 -2412.273047 0.000002 BFGS: 326 14:28:36 -2412.273036 0.000002 BFGS: 327 14:28:36 -2412.273092 0.000003 BFGS: 328 14:28:36 -2412.273040 0.000002 BFGS: 329 14:28:36 -2412.273072 0.000003 BFGS: 330 14:28:36 -2412.273081 0.000003 BFGS: 331 14:28:36 -2412.273038 0.000002 BFGS: 332 14:28:37 -2412.273037 0.000002 BFGS: 333 14:28:37 -2412.273092 0.000003 BFGS: 334 14:28:37 -2412.273047 0.000002 BFGS: 335 14:28:37 -2412.273036 0.000002 BFGS: 336 14:28:37 -2412.273092 0.000003 BFGS: 337 14:28:37 -2412.273047 0.000002 BFGS: 338 14:28:37 -2412.273036 0.000002 BFGS: 339 14:28:38 -2412.273093 0.000003 BFGS: 340 14:28:38 -2412.272248 0.000083 BFGS: 341 14:28:38 -2412.273116 0.000003 BFGS: 342 14:28:38 -2412.273089 0.000003 BFGS: 343 14:28:38 -2412.273021 0.000002 BFGS: 344 14:28:38 -2412.273040 0.000002 BFGS: 345 14:28:38 -2412.273092 0.000003 BFGS: 346 14:28:39 -2412.273051 0.000002 BFGS: 347 14:28:39 -2412.273038 0.000002 BFGS: 348 14:28:39 -2412.273089 0.000003 BFGS: 349 14:28:39 -2412.273069 0.000003 BFGS: 350 14:28:39 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14:30:29 -2412.273026 0.000003 BFGS: 1958 14:30:29 -2412.273031 0.000003 BFGS: 1959 14:30:29 -2412.273035 0.000003 BFGS: 1960 14:30:29 -2412.273042 0.000003 BFGS: 1961 14:30:29 -2412.273034 0.000003 BFGS: 1962 14:30:29 -2412.273031 0.000003 BFGS: 1963 14:30:29 -2412.273035 0.000003 BFGS: 1964 14:30:29 -2412.273042 0.000003 BFGS: 1965 14:30:29 -2412.273025 0.000003 BFGS: 1966 14:30:29 -2412.273031 0.000003 BFGS: 1967 14:30:29 -2412.273035 0.000003 BFGS: 1968 14:30:29 -2412.273042 0.000003 BFGS: 1969 14:30:29 -2412.272221 0.000082 BFGS: 1970 14:30:29 -2412.273054 0.000003 BFGS: 1971 14:30:29 -2412.273043 0.000003 BFGS: 1972 14:30:29 -2412.273035 0.000003 BFGS: 1973 14:30:29 -2412.273031 0.000003 BFGS: 1974 14:30:29 -2412.273035 0.000003 BFGS: 1975 14:30:29 -2412.273053 0.000003 BFGS: 1976 14:30:29 -2412.273034 0.000003 BFGS: 1977 14:30:30 -2412.273031 0.000003 BFGS: 1978 14:30:30 -2412.273035 0.000003 BFGS: 1979 14:30:30 -2412.273053 0.000003 BFGS: 1980 14:30:30 -2412.273034 0.000003 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BFGS: 9771 14:42:52 -2412.273038 0.000004 BFGS: 9772 14:42:52 -2412.273034 0.000004 BFGS: 9773 14:42:52 -2412.273039 0.000004 BFGS: 9774 14:42:52 -2412.273039 0.000004 BFGS: 9775 14:42:53 -2412.273034 0.000004 BFGS: 9776 14:42:53 -2412.273004 0.000004 BFGS: 9777 14:42:53 -2412.273028 0.000004 BFGS: 9778 14:42:53 -2412.273028 0.000004 BFGS: 9779 14:42:53 -2412.272235 0.000081 BFGS: 9780 14:42:53 -2412.273032 0.000004 BFGS: 9781 14:42:53 -2412.273031 0.000004 BFGS: 9782 14:42:53 -2412.273031 0.000004 BFGS: 9783 14:42:53 -2412.273036 0.000004 BFGS: 9784 14:42:54 -2412.273031 0.000004 BFGS: 9785 14:42:54 -2412.273031 0.000004 BFGS: 9786 14:42:54 -2412.273035 0.000004 BFGS: 9787 14:42:54 -2412.273031 0.000004 BFGS: 9788 14:42:54 -2412.273031 0.000004 BFGS: 9789 14:42:54 -2412.273039 0.000004 BFGS: 9790 14:42:54 -2412.273038 0.000004 BFGS: 9791 14:42:54 -2412.273034 0.000004 BFGS: 9792 14:42:54 -2412.272235 0.000081 BFGS: 9793 14:42:55 -2412.273033 0.000004 BFGS: 9794 14:42:55 -2412.273031 0.000004 BFGS: 9795 14:42:55 -2412.273036 0.000004 BFGS: 9796 14:42:55 -2412.273031 0.000004 BFGS: 9797 14:42:55 -2412.272227 0.000081 BFGS: 9798 14:42:55 -2412.273032 0.000004 BFGS: 9799 14:42:55 -2412.273032 0.000004 BFGS: 9800 14:42:55 -2412.273037 0.000004 BFGS: 9801 14:42:55 -2412.272228 0.000081 BFGS: 9802 14:42:56 -2412.272228 0.000081 BFGS: 9803 14:42:56 -2412.273113 0.000005 BFGS: 9804 14:42:56 -2412.273033 0.000004 BFGS: 9805 14:42:56 -2412.273037 0.000004 BFGS: 9806 14:42:56 -2412.273037 0.000004 BFGS: 9807 14:42:56 -2412.272233 0.000081 BFGS: 9808 14:42:56 -2412.273038 0.000004 BFGS: 9809 14:42:56 -2412.273033 0.000004 BFGS: 9810 14:42:56 -2412.273037 0.000004 BFGS: 9811 14:42:56 -2412.272233 0.000081 BFGS: 9812 14:42:57 -2412.273108 0.000005 BFGS: 9813 14:42:57 -2412.273038 0.000004 BFGS: 9814 14:42:57 -2412.273038 0.000004 BFGS: 9815 14:42:57 -2412.273038 0.000004 BFGS: 9816 14:42:57 -2412.273037 0.000004 BFGS: 9817 14:42:57 -2412.273037 0.000004 BFGS: 9818 14:42:57 -2412.273037 0.000004 BFGS: 9819 14:42:57 -2412.273037 0.000004 BFGS: 9820 14:42:58 -2412.273037 0.000004 BFGS: 9821 14:42:58 -2412.273037 0.000004 BFGS: 9822 14:42:58 -2412.273037 0.000004 BFGS: 9823 14:42:58 -2412.273037 0.000004 BFGS: 9824 14:42:58 -2412.273037 0.000004 BFGS: 9825 14:42:58 -2412.273037 0.000004 BFGS: 9826 14:42:58 -2412.273037 0.000004 BFGS: 9827 14:42:58 -2412.273037 0.000004 BFGS: 9828 14:42:58 -2412.273033 0.000004 BFGS: 9829 14:42:58 -2412.273037 0.000004 BFGS: 9830 14:42:59 -2412.273037 0.000004 BFGS: 9831 14:42:59 -2412.273037 0.000004 BFGS: 9832 14:42:59 -2412.273032 0.000004 BFGS: 9833 14:42:59 -2412.273037 0.000004 BFGS: 9834 14:42:59 -2412.273036 0.000004 BFGS: 9835 14:42:59 -2412.273032 0.000004 BFGS: 9836 14:42:59 -2412.273036 0.000004 BFGS: 9837 14:42:59 -2412.273036 0.000004 BFGS: 9838 14:42:59 -2412.273032 0.000004 BFGS: 9839 14:43:00 -2412.273036 0.000004 BFGS: 9840 14:43:00 -2412.273036 0.000004 BFGS: 9841 14:43:00 -2412.273032 0.000004 BFGS: 9842 14:43:00 -2412.273036 0.000004 BFGS: 9843 14:43:00 -2412.273032 0.000004 BFGS: 9844 14:43:00 -2412.273036 0.000004 BFGS: 9845 14:43:00 -2412.273031 0.000004 BFGS: 9846 14:43:01 -2412.272232 0.000081 BFGS: 9847 14:43:01 -2412.273032 0.000004 BFGS: 9848 14:43:01 -2412.273032 0.000004 BFGS: 9849 14:43:01 -2412.273036 0.000004 BFGS: 9850 14:43:01 -2412.273032 0.000004 BFGS: 9851 14:43:01 -2412.273037 0.000004 BFGS: 9852 14:43:01 -2412.273037 0.000004 BFGS: 9853 14:43:02 -2412.273032 0.000004 BFGS: 9854 14:43:02 -2412.273037 0.000004 BFGS: 9855 14:43:02 -2412.273036 0.000004 BFGS: 9856 14:43:02 -2412.273032 0.000004 BFGS: 9857 14:43:02 -2412.273036 0.000004 BFGS: 9858 14:43:02 -2412.273036 0.000004 BFGS: 9859 14:43:02 -2412.272228 0.000081 BFGS: 9860 14:43:02 -2412.273032 0.000004 BFGS: 9861 14:43:02 -2412.273037 0.000004 BFGS: 9862 14:43:03 -2412.273032 0.000004 BFGS: 9863 14:43:03 -2412.273037 0.000004 BFGS: 9864 14:43:03 -2412.273037 0.000004 BFGS: 9865 14:43:03 -2412.273033 0.000004 BFGS: 9866 14:43:03 -2412.273037 0.000004 BFGS: 9867 14:43:03 -2412.272233 0.000081 BFGS: 9868 14:43:03 -2412.273107 0.000005 BFGS: 9869 14:43:03 -2412.273037 0.000004 BFGS: 9870 14:43:03 -2412.273037 0.000004 BFGS: 9871 14:43:04 -2412.273037 0.000004 BFGS: 9872 14:43:04 -2412.273037 0.000004 BFGS: 9873 14:43:04 -2412.273037 0.000004 BFGS: 9874 14:43:04 -2412.273037 0.000004 BFGS: 9875 14:43:04 -2412.273037 0.000004 BFGS: 9876 14:43:04 -2412.273037 0.000004 BFGS: 9877 14:43:04 -2412.273037 0.000004 BFGS: 9878 14:43:04 -2412.273032 0.000004 BFGS: 9879 14:43:04 -2412.273037 0.000004 BFGS: 9880 14:43:05 -2412.273037 0.000004 BFGS: 9881 14:43:05 -2412.273037 0.000004 BFGS: 9882 14:43:05 -2412.273037 0.000004 BFGS: 9883 14:43:05 -2412.273032 0.000004 BFGS: 9884 14:43:05 -2412.273037 0.000004 BFGS: 9885 14:43:05 -2412.273036 0.000004 BFGS: 9886 14:43:05 -2412.273032 0.000004 BFGS: 9887 14:43:05 -2412.273036 0.000004 BFGS: 9888 14:43:05 -2412.273036 0.000004 BFGS: 9889 14:43:05 -2412.273032 0.000004 BFGS: 9890 14:43:06 -2412.273036 0.000004 BFGS: 9891 14:43:06 -2412.273036 0.000004 BFGS: 9892 14:43:06 -2412.273032 0.000004 BFGS: 9893 14:43:06 -2412.273036 0.000004 BFGS: 9894 14:43:06 -2412.273032 0.000004 BFGS: 9895 14:43:06 -2412.273036 0.000004 BFGS: 9896 14:43:06 -2412.272228 0.000081 BFGS: 9897 14:43:06 -2412.273032 0.000004 BFGS: 9898 14:43:06 -2412.273037 0.000004 BFGS: 9899 14:43:06 -2412.273032 0.000004 BFGS: 9900 14:43:06 -2412.273037 0.000004 BFGS: 9901 14:43:07 -2412.273037 0.000004 BFGS: 9902 14:43:07 -2412.273032 0.000004 BFGS: 9903 14:43:07 -2412.273037 0.000004 BFGS: 9904 14:43:07 -2412.273037 0.000004 BFGS: 9905 14:43:07 -2412.273037 0.000004 BFGS: 9906 14:43:07 -2412.273032 0.000004 BFGS: 9907 14:43:07 -2412.273036 0.000004 BFGS: 9908 14:43:07 -2412.272233 0.000081 BFGS: 9909 14:43:07 -2412.273107 0.000005 BFGS: 9910 14:43:07 -2412.273037 0.000004 BFGS: 9911 14:43:07 -2412.272233 0.000081 BFGS: 9912 14:43:07 -2412.273112 0.000005 BFGS: 9913 14:43:07 -2412.272234 0.000081 BFGS: 9914 14:43:08 -2412.273113 0.000005 BFGS: 9915 14:43:08 -2412.273038 0.000004 BFGS: 9916 14:43:08 -2412.273038 0.000004 BFGS: 9917 14:43:08 -2412.273038 0.000004 BFGS: 9918 14:43:08 -2412.273038 0.000004 BFGS: 9919 14:43:08 -2412.273038 0.000004 BFGS: 9920 14:43:08 -2412.273038 0.000004 BFGS: 9921 14:43:08 -2412.272234 0.000081 BFGS: 9922 14:43:08 -2412.273113 0.000005 BFGS: 9923 14:43:08 -2412.272234 0.000081 BFGS: 9924 14:43:08 -2412.273114 0.000005 BFGS: 9925 14:43:08 -2412.273036 0.000004 BFGS: 9926 14:43:09 -2412.273036 0.000004 BFGS: 9927 14:43:09 -2412.273036 0.000004 BFGS: 9928 14:43:09 -2412.273036 0.000004 BFGS: 9929 14:43:09 -2412.273038 0.000004 BFGS: 9930 14:43:09 -2412.273038 0.000004 BFGS: 9931 14:43:09 -2412.273038 0.000004 BFGS: 9932 14:43:09 -2412.273038 0.000004 BFGS: 9933 14:43:09 -2412.273038 0.000004 BFGS: 9934 14:43:09 -2412.273038 0.000004 BFGS: 9935 14:43:10 -2412.273038 0.000004 BFGS: 9936 14:43:10 -2412.273038 0.000004 BFGS: 9937 14:43:10 -2412.273038 0.000004 BFGS: 9938 14:43:10 -2412.272233 0.000081 BFGS: 9939 14:43:10 -2412.273113 0.000005 BFGS: 9940 14:43:10 -2412.273036 0.000004 BFGS: 9941 14:43:10 -2412.273036 0.000004 BFGS: 9942 14:43:10 -2412.273036 0.000004 BFGS: 9943 14:43:10 -2412.273036 0.000004 BFGS: 9944 14:43:10 -2412.273038 0.000004 BFGS: 9945 14:43:11 -2412.273038 0.000004 BFGS: 9946 14:43:11 -2412.273038 0.000004 BFGS: 9947 14:43:11 -2412.273038 0.000004 BFGS: 9948 14:43:11 -2412.273038 0.000004 BFGS: 9949 14:43:11 -2412.273038 0.000004 BFGS: 9950 14:43:11 -2412.273038 0.000004 BFGS: 9951 14:43:11 -2412.273038 0.000004 BFGS: 9952 14:43:11 -2412.273038 0.000004 BFGS: 9953 14:43:11 -2412.273038 0.000004 BFGS: 9954 14:43:12 -2412.273038 0.000004 BFGS: 9955 14:43:12 -2412.273038 0.000004 BFGS: 9956 14:43:12 -2412.273038 0.000004 BFGS: 9957 14:43:12 -2412.273037 0.000004 BFGS: 9958 14:43:12 -2412.273037 0.000004 BFGS: 9959 14:43:12 -2412.273038 0.000004 BFGS: 9960 14:43:12 -2412.272234 0.000081 BFGS: 9961 14:43:12 -2412.273113 0.000005 BFGS: 9962 14:43:12 -2412.273036 0.000004 BFGS: 9963 14:43:12 -2412.273036 0.000004 BFGS: 9964 14:43:13 -2412.273038 0.000004 BFGS: 9965 14:43:13 -2412.273038 0.000004 BFGS: 9966 14:43:13 -2412.273038 0.000004 BFGS: 9967 14:43:13 -2412.273038 0.000004 BFGS: 9968 14:43:13 -2412.273038 0.000004 BFGS: 9969 14:43:13 -2412.273038 0.000004 BFGS: 9970 14:43:13 -2412.273038 0.000004 BFGS: 9971 14:43:13 -2412.273038 0.000004 BFGS: 9972 14:43:13 -2412.273037 0.000004 BFGS: 9973 14:43:13 -2412.273037 0.000004 BFGS: 9974 14:43:13 -2412.273038 0.000004 BFGS: 9975 14:43:14 -2412.273037 0.000004 BFGS: 9976 14:43:14 -2412.273037 0.000004 BFGS: 9977 14:43:14 -2412.273037 0.000004 BFGS: 9978 14:43:14 -2412.273037 0.000004 BFGS: 9979 14:43:14 -2412.273037 0.000004 BFGS: 9980 14:43:14 -2412.273037 0.000004 BFGS: 9981 14:43:14 -2412.273037 0.000004 BFGS: 9982 14:43:14 -2412.273037 0.000004 BFGS: 9983 14:43:14 -2412.273037 0.000004 BFGS: 9984 14:43:14 -2412.273037 0.000004 BFGS: 9985 14:43:14 -2412.273037 0.000004 BFGS: 9986 14:43:14 -2412.272233 0.000081 BFGS: 9987 14:43:14 -2412.273112 0.000005 BFGS: 9988 14:43:14 -2412.273036 0.000004 BFGS: 9989 14:43:14 -2412.273038 0.000004 BFGS: 9990 14:43:14 -2412.273038 0.000004 BFGS: 9991 14:43:14 -2412.273037 0.000004 BFGS: 9992 14:43:14 -2412.273037 0.000004 BFGS: 9993 14:43:14 -2412.273038 0.000004 BFGS: 9994 14:43:14 -2412.273038 0.000004 BFGS: 9995 14:43:14 -2412.273037 0.000004 BFGS: 9996 14:43:14 -2412.273037 0.000004 BFGS: 9997 14:43:14 -2412.273037 0.000004 BFGS: 9998 14:43:14 -2412.273037 0.000004 BFGS: 9999 14:43:14 -2412.273037 0.000004 BFGS: 10000 14:43:14 -2412.273037 0.000004 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.360249140174969e-06 eV/Angstrom Maximum stress component: 4.265465754854329e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.25310809e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.25310809e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.76968035e-01 0.00000000e+00 2.50000000e-01] [7.23031965e-01 0.00000000e+00 7.50000000e-01] [2.23031965e-01 5.00000000e-01 2.50000000e-01] [2.76968035e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.76968035e-01 0.00000000e+00] [7.50000000e-01 7.23031965e-01 7.85266407e-36] [2.50000000e-01 2.23031965e-01 5.00000000e-01] [7.50000000e-01 2.76968035e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.76968035e-01] [0.00000000e+00 7.50000000e-01 7.23031965e-01] [5.00000000e-01 2.50000000e-01 2.23031965e-01] [5.00000000e-01 7.50000000e-01 2.76968035e-01] [2.23031965e-01 1.48567237e-32 7.50000000e-01] [2.76968035e-01 1.48677681e-32 2.50000000e-01] [7.76968035e-01 5.00000000e-01 7.50000000e-01] [7.23031965e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.23031965e-01 0.00000000e+00] [2.50000000e-01 2.76968035e-01 5.93011448e-36] [7.50000000e-01 7.76968035e-01 5.00000000e-01] [2.50000000e-01 7.23031965e-01 5.00000000e-01] [4.66523739e-33 7.50000000e-01 2.23031965e-01] [1.07329542e-32 2.50000000e-01 2.76968035e-01] [5.00000000e-01 7.50000000e-01 7.76968035e-01] [5.00000000e-01 2.50000000e-01 7.23031965e-01] [3.69223807e-01 9.00909110e-01 8.59345859e-01] [1.30776193e-01 9.90908905e-02 3.59345859e-01] [6.30776193e-01 4.00909110e-01 6.40654141e-01] [8.69223807e-01 5.99090890e-01 1.40654141e-01] [8.59345859e-01 3.69223807e-01 9.00909110e-01] [3.59345859e-01 1.30776193e-01 9.90908905e-02] [6.40654141e-01 6.30776193e-01 4.00909110e-01] [1.40654141e-01 8.69223807e-01 5.99090890e-01] [9.00909110e-01 8.59345859e-01 3.69223807e-01] [9.90908905e-02 3.59345859e-01 1.30776193e-01] [4.00909110e-01 6.40654141e-01 6.30776193e-01] [5.99090890e-01 1.40654141e-01 8.69223807e-01] [8.69223807e-01 4.00909110e-01 3.59345859e-01] [6.30776193e-01 5.99090890e-01 8.59345859e-01] [1.30776193e-01 9.00909110e-01 1.40654141e-01] [3.69223807e-01 9.90908905e-02 6.40654141e-01] [3.59345859e-01 8.69223807e-01 4.00909110e-01] [8.59345859e-01 6.30776193e-01 5.99090890e-01] [1.40654141e-01 1.30776193e-01 9.00909110e-01] [6.40654141e-01 3.69223807e-01 9.90908905e-02] [4.00909110e-01 3.59345859e-01 8.69223807e-01] [5.99090890e-01 8.59345859e-01 6.30776193e-01] [9.00909110e-01 1.40654141e-01 1.30776193e-01] [9.90908905e-02 6.40654141e-01 3.69223807e-01] [6.30776193e-01 9.90908905e-02 1.40654141e-01] [8.69223807e-01 9.00909110e-01 6.40654141e-01] [3.69223807e-01 5.99090890e-01 3.59345859e-01] [1.30776193e-01 4.00909110e-01 8.59345859e-01] [1.40654141e-01 6.30776193e-01 9.90908905e-02] [6.40654141e-01 8.69223807e-01 9.00909110e-01] [3.59345859e-01 3.69223807e-01 5.99090890e-01] [8.59345859e-01 1.30776193e-01 4.00909110e-01] [9.90908905e-02 1.40654141e-01 6.30776193e-01] [9.00909110e-01 6.40654141e-01 8.69223807e-01] [5.99090890e-01 3.59345859e-01 3.69223807e-01] [4.00909110e-01 8.59345859e-01 1.30776193e-01] [1.30776193e-01 5.99090890e-01 6.40654141e-01] [3.69223807e-01 4.00909110e-01 1.40654141e-01] [8.69223807e-01 9.90908905e-02 8.59345859e-01] [6.30776193e-01 9.00909110e-01 3.59345859e-01] [6.40654141e-01 1.30776193e-01 5.99090890e-01] [1.40654141e-01 3.69223807e-01 4.00909110e-01] [8.59345859e-01 8.69223807e-01 9.90908905e-02] [3.59345859e-01 6.30776193e-01 9.00909110e-01] [5.99090890e-01 6.40654141e-01 1.30776193e-01] [4.00909110e-01 1.40654141e-01 3.69223807e-01] [9.90908905e-02 8.59345859e-01 8.69223807e-01] [9.00909110e-01 3.59345859e-01 6.30776193e-01]] cellpar = Cell([[9.331474006881528, 9.498096831555781e-37, 0.0], [1.472721773107077e-36, 9.331474006881528, 0.0], [0.0, 0.0, 9.331474006881528]]) 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] [ 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] [ 2.36024914e-06 -1.93232420e-29 0.00000000e+00] [-2.36024914e-06 -9.81498004e-30 9.32423104e-29] [-2.36024914e-06 1.34955976e-29 5.88898803e-29] [ 2.36024914e-06 1.22687251e-29 2.94449401e-29] [-7.85198403e-29 2.36024914e-06 -9.81498004e-30] [ 5.39823902e-29 -2.36024914e-06 2.57643226e-29] [ 2.94449401e-29 -2.36024914e-06 -4.90749002e-30] [ 6.87048603e-29 2.36024914e-06 4.90749002e-30] [-7.36123503e-30 -7.85198403e-29 2.36024914e-06] [ 1.53359063e-29 1.96299601e-29 -2.36024914e-06] [-2.45374501e-30 6.37973703e-29 -2.36024914e-06] [ 1.41090338e-29 1.96299601e-29 2.36024914e-06] [-2.36024914e-06 -9.81498004e-30 3.43524301e-29] [ 2.36024914e-06 -9.81498004e-30 -3.92599202e-29] [ 2.36024914e-06 -1.34955976e-29 -4.90749002e-30] [-2.36024914e-06 9.81498004e-30 1.07964780e-28] [ 3.68061752e-29 -2.36024914e-06 -9.81498004e-30] [-3.92599202e-29 2.36024914e-06 9.81498004e-30] [-3.43524301e-29 2.36024914e-06 4.90749002e-30] [ 6.87048603e-29 -2.36024914e-06 1.47224701e-29] [-9.81498004e-30 3.92599202e-29 -2.36024914e-06] [ 9.81498004e-30 4.41674102e-29 2.36024914e-06] [ 4.90749002e-30 4.99511818e-67 2.36024914e-06] [ 1.22687251e-29 1.15326016e-28 -2.36024914e-06] [-3.87667851e-07 1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 -1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 1.83705573e-06 1.51004495e-06] [-3.87667851e-07 -1.83705573e-06 1.51004495e-06] [-1.51004495e-06 -3.87667851e-07 1.83705573e-06] [-1.51004495e-06 3.87667851e-07 -1.83705573e-06] [ 1.51004495e-06 3.87667851e-07 1.83705573e-06] [ 1.51004495e-06 -3.87667851e-07 -1.83705573e-06] [ 1.83705573e-06 -1.51004495e-06 -3.87667851e-07] [-1.83705573e-06 -1.51004495e-06 3.87667851e-07] [ 1.83705573e-06 1.51004495e-06 3.87667851e-07] [-1.83705573e-06 1.51004495e-06 -3.87667851e-07] [-3.87667851e-07 1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 -1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 1.83705573e-06 1.51004495e-06] [-3.87667851e-07 -1.83705573e-06 1.51004495e-06] [-1.51004495e-06 -3.87667851e-07 1.83705573e-06] [-1.51004495e-06 3.87667851e-07 -1.83705573e-06] [ 1.51004495e-06 3.87667851e-07 1.83705573e-06] [ 1.51004495e-06 -3.87667851e-07 -1.83705573e-06] [ 1.83705573e-06 -1.51004495e-06 -3.87667851e-07] [-1.83705573e-06 -1.51004495e-06 3.87667851e-07] [ 1.83705573e-06 1.51004495e-06 3.87667851e-07] [-1.83705573e-06 1.51004495e-06 -3.87667851e-07] [ 3.87667851e-07 -1.83705573e-06 1.51004495e-06] [-3.87667851e-07 1.83705573e-06 1.51004495e-06] [-3.87667851e-07 -1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 1.83705573e-06 -1.51004495e-06] [ 1.51004495e-06 3.87667851e-07 -1.83705573e-06] [ 1.51004495e-06 -3.87667851e-07 1.83705573e-06] [-1.51004495e-06 -3.87667851e-07 -1.83705573e-06] [-1.51004495e-06 3.87667851e-07 1.83705573e-06] [-1.83705573e-06 1.51004495e-06 3.87667851e-07] [ 1.83705573e-06 1.51004495e-06 -3.87667851e-07] [-1.83705573e-06 -1.51004495e-06 -3.87667851e-07] [ 1.83705573e-06 -1.51004495e-06 3.87667851e-07] [ 3.87667851e-07 -1.83705573e-06 1.51004495e-06] [-3.87667851e-07 1.83705573e-06 1.51004495e-06] [-3.87667851e-07 -1.83705573e-06 -1.51004495e-06] [ 3.87667851e-07 1.83705573e-06 -1.51004495e-06] [ 1.51004495e-06 3.87667851e-07 -1.83705573e-06] [ 1.51004495e-06 -3.87667851e-07 1.83705573e-06] [-1.51004495e-06 -3.87667851e-07 -1.83705573e-06] [-1.51004495e-06 3.87667851e-07 1.83705573e-06] [-1.83705573e-06 1.51004495e-06 3.87667851e-07] [ 1.83705573e-06 1.51004495e-06 -3.87667851e-07] [-1.83705573e-06 -1.51004495e-06 -3.87667851e-07] [ 1.83705573e-06 -1.51004495e-06 3.87667851e-07]] stress = [ 4.26546575e-07 4.26546575e-07 4.26546575e-07 0.00000000e+00 0.00000000e+00 -1.20792138e-32] energy per atom = -30.153412964997575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0