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 18:49:14 -2405.230924 2.359571 BFGS: 1 18:49:14 -2409.140524 1.317338 BFGS: 2 18:49:15 -2411.224294 0.435574 BFGS: 3 18:49:15 -2411.311442 0.436536 BFGS: 4 18:49:16 -2411.468007 0.439432 BFGS: 5 18:49:16 -2411.551337 0.439452 BFGS: 6 18:49:17 -2411.708589 0.433907 BFGS: 7 18:49:17 -2411.812501 0.421590 BFGS: 8 18:49:18 -2411.852772 0.408047 BFGS: 9 18:49:19 -2411.869972 0.399318 BFGS: 10 18:49:20 -2411.907473 0.373256 BFGS: 11 18:49:21 -2411.948870 0.338841 BFGS: 12 18:49:22 -2411.992169 0.305611 BFGS: 13 18:49:22 -2412.034059 0.273157 BFGS: 14 18:49:23 -2412.074854 0.247037 BFGS: 15 18:49:26 -2412.114959 0.236384 BFGS: 16 18:49:28 -2412.151776 0.218071 BFGS: 17 18:49:30 -2412.182989 0.193893 BFGS: 18 18:49:31 -2412.214459 0.164713 BFGS: 19 18:49:32 -2412.237913 0.131709 BFGS: 20 18:49:36 -2412.257130 0.094743 BFGS: 21 18:49:37 -2412.268853 0.053789 BFGS: 22 18:49:38 -2412.273725 0.013097 BFGS: 23 18:49:40 -2412.273150 0.008457 BFGS: 24 18:49:40 -2412.272966 0.001211 BFGS: 25 18:49:42 -2412.273149 0.000320 BFGS: 26 18:49:44 -2412.272943 0.000060 BFGS: 27 18:49:45 -2412.272283 0.000074 BFGS: 28 18:49:47 -2412.272912 0.000090 BFGS: 29 18:49:49 -2412.273048 0.000023 BFGS: 30 18:49:50 -2412.272955 0.000018 BFGS: 31 18:49:51 -2412.272326 0.000074 BFGS: 32 18:49:52 -2412.273058 0.000018 BFGS: 33 18:49:54 -2412.273075 0.000016 BFGS: 34 18:49:55 -2412.273052 0.000010 BFGS: 35 18:49:56 -2412.272958 0.000003 BFGS: 36 18:49:58 -2412.273049 0.000002 BFGS: 37 18:49:59 -2412.273156 0.000001 BFGS: 38 18:50:01 -2412.272954 0.000003 BFGS: 39 18:50:03 -2412.273058 0.000001 BFGS: 40 18:50:04 -2412.273080 0.000001 BFGS: 41 18:50:05 -2412.273004 0.000002 BFGS: 42 18:50:06 -2412.273061 0.000001 BFGS: 43 18:50:08 -2412.273011 0.000000 BFGS: 44 18:50:08 -2412.272945 0.000001 BFGS: 45 18:50:09 -2412.273084 0.000004 BFGS: 46 18:50:10 -2412.273085 0.000001 BFGS: 47 18:50:11 -2412.272172 0.000086 BFGS: 48 18:50:12 -2412.272980 0.000033 BFGS: 49 18:50:12 -2412.273051 0.000020 BFGS: 50 18:50:13 -2412.273109 0.000004 BFGS: 51 18:50:13 -2412.273148 0.000004 BFGS: 52 18:50:15 -2412.273117 0.000003 BFGS: 53 18:50:16 -2412.272957 0.000005 BFGS: 54 18:50:17 -2412.272925 0.000002 BFGS: 55 18:50:18 -2412.272984 0.000001 BFGS: 56 18:50:19 -2412.272927 0.000001 BFGS: 57 18:50:20 -2412.272224 0.000083 BFGS: 58 18:50:21 -2412.273081 0.000002 BFGS: 59 18:50:22 -2412.273023 0.000002 BFGS: 60 18:50:23 -2412.273114 0.000002 BFGS: 61 18:50:23 -2412.273014 0.000001 BFGS: 62 18:50:24 -2412.273089 0.000002 BFGS: 63 18:50:26 -2412.273096 0.000002 BFGS: 64 18:50:27 -2412.273093 0.000002 BFGS: 65 18:50:27 -2412.272995 0.000002 BFGS: 66 18:50:29 -2412.272988 0.000001 BFGS: 67 18:50:29 -2412.273010 0.000001 BFGS: 68 18:50:31 -2412.272991 0.000001 BFGS: 69 18:50:33 -2412.273008 0.000002 BFGS: 70 18:50:35 -2412.272979 0.000001 BFGS: 71 18:50:36 -2412.273035 0.000002 BFGS: 72 18:50:37 -2412.272974 0.000001 BFGS: 73 18:50:39 -2412.272992 0.000001 BFGS: 74 18:50:40 -2412.272974 0.000001 BFGS: 75 18:50:42 -2412.272997 0.000001 BFGS: 76 18:50:42 -2412.272998 0.000001 BFGS: 77 18:50:43 -2412.273002 0.000001 BFGS: 78 18:50:43 -2412.272999 0.000001 BFGS: 79 18:50:44 -2412.273004 0.000001 BFGS: 80 18:50:45 -2412.273002 0.000001 BFGS: 81 18:50:46 -2412.273000 0.000001 BFGS: 82 18:50:47 -2412.272971 0.000001 BFGS: 83 18:50:48 -2412.273019 0.000001 BFGS: 84 18:50:48 -2412.272995 0.000001 BFGS: 85 18:50:49 -2412.273040 0.000002 BFGS: 86 18:50:50 -2412.273060 0.000001 BFGS: 87 18:50:50 -2412.272946 0.000001 BFGS: 88 18:50:50 -2412.273022 0.000001 BFGS: 89 18:50:51 -2412.272943 0.000001 BFGS: 90 18:50:52 -2412.273020 0.000001 BFGS: 91 18:50:53 -2412.272129 0.000085 BFGS: 92 18:50:54 -2412.273009 0.000002 BFGS: 93 18:50:54 -2412.273039 0.000002 BFGS: 94 18:50:55 -2412.272950 0.000002 BFGS: 95 18:50:56 -2412.272928 0.000001 BFGS: 96 18:50:56 -2412.272946 0.000001 BFGS: 97 18:50:57 -2412.272151 0.000084 BFGS: 98 18:50:58 -2412.273067 0.000005 BFGS: 99 18:50:58 -2412.273002 0.000002 BFGS: 100 18:51:00 -2412.272959 0.000003 BFGS: 101 18:51:00 -2412.273033 0.000003 BFGS: 102 18:51:01 -2412.272933 0.000002 BFGS: 103 18:51:02 -2412.273253 0.011906 BFGS: 104 18:51:04 -2412.273057 0.000008 BFGS: 105 18:51:06 -2412.273021 0.000008 BFGS: 106 18:51:07 -2412.272202 0.000083 BFGS: 107 18:51:11 -2412.272882 0.000005 BFGS: 108 18:51:12 -2412.273015 0.000007 BFGS: 109 18:51:13 -2412.272884 0.012643 BFGS: 110 18:51:14 -2412.273131 0.000046 BFGS: 111 18:51:16 -2412.272973 0.000041 BFGS: 112 18:51:16 -2412.272986 0.000017 BFGS: 113 18:51:18 -2412.273010 0.000015 BFGS: 114 18:51:19 -2412.272974 0.000013 BFGS: 115 18:51:20 -2412.272304 0.000084 BFGS: 116 18:51:21 -2412.273061 0.000014 BFGS: 117 18:51:22 -2412.273094 0.000015 BFGS: 118 18:51:23 -2412.273114 0.000015 BFGS: 119 18:51:23 -2412.272286 0.000085 BFGS: 120 18:51:24 -2412.273097 0.000015 BFGS: 121 18:51:24 -2412.273068 0.000015 BFGS: 122 18:51:25 -2412.272285 0.000085 BFGS: 123 18:51:26 -2412.273085 0.000015 BFGS: 124 18:51:28 -2412.273131 0.000015 BFGS: 125 18:51:29 -2412.273122 0.000015 BFGS: 126 18:51:30 -2412.272187 0.000087 BFGS: 127 18:51:31 -2412.273123 0.000014 BFGS: 128 18:51:32 -2412.273122 0.000014 BFGS: 129 18:51:33 -2412.273122 0.000014 BFGS: 130 18:51:34 -2412.273122 0.000014 BFGS: 131 18:51:35 -2412.273122 0.000014 BFGS: 132 18:51:35 -2412.273118 0.000014 BFGS: 133 18:51:36 -2412.273122 0.000014 BFGS: 134 18:51:37 -2412.273118 0.000014 BFGS: 135 18:51:37 -2412.273122 0.000014 BFGS: 136 18:51:38 -2412.273118 0.000014 BFGS: 137 18:51:39 -2412.273122 0.000014 BFGS: 138 18:51:40 -2412.273123 0.000014 BFGS: 139 18:51:40 -2412.273123 0.000014 BFGS: 140 18:51:41 -2412.273089 0.000014 BFGS: 141 18:51:42 -2412.272314 0.000085 BFGS: 142 18:51:42 -2412.273117 0.000015 BFGS: 143 18:51:43 -2412.273117 0.000014 BFGS: 144 18:51:44 -2412.273117 0.000014 BFGS: 145 18:51:45 -2412.273117 0.000014 BFGS: 146 18:51:45 -2412.273117 0.000014 BFGS: 147 18:51:46 -2412.273117 0.000014 BFGS: 148 18:51:47 -2412.272313 0.000085 BFGS: 149 18:51:48 -2412.273149 0.000014 BFGS: 150 18:51:49 -2412.273112 0.000014 BFGS: 151 18:51:50 -2412.273117 0.000014 BFGS: 152 18:51:50 -2412.273117 0.000014 BFGS: 153 18:51:51 -2412.273117 0.000014 BFGS: 154 18:51:51 -2412.273117 0.000014 BFGS: 155 18:51:52 -2412.273117 0.000014 BFGS: 156 18:51:53 -2412.273117 0.000014 BFGS: 157 18:51:53 -2412.273121 0.000014 BFGS: 158 18:51:54 -2412.273116 0.000014 BFGS: 159 18:51:55 -2412.273121 0.000014 BFGS: 160 18:51:55 -2412.273121 0.000014 BFGS: 161 18:51:55 -2412.273116 0.000014 BFGS: 162 18:51:56 -2412.273121 0.000014 BFGS: 163 18:51:56 -2412.273115 0.000014 BFGS: 164 18:51:57 -2412.273120 0.000014 BFGS: 165 18:51:57 -2412.273115 0.000014 BFGS: 166 18:51:58 -2412.273115 0.000014 BFGS: 167 18:51:59 -2412.273115 0.000014 BFGS: 168 18:51:59 -2412.273115 0.000014 BFGS: 169 18:52:00 -2412.273083 0.000013 BFGS: 170 18:52:00 -2412.273120 0.000014 BFGS: 171 18:52:01 -2412.273118 0.000014 BFGS: 172 18:52:02 -2412.273118 0.000014 BFGS: 173 18:52:02 -2412.273083 0.000013 BFGS: 174 18:52:03 -2412.273121 0.000014 BFGS: 175 18:52:04 -2412.273120 0.000014 BFGS: 176 18:52:05 -2412.273120 0.000014 BFGS: 177 18:52:05 -2412.273086 0.000013 BFGS: 178 18:52:06 -2412.273121 0.000014 BFGS: 179 18:52:07 -2412.273121 0.000014 BFGS: 180 18:52:07 -2412.273086 0.000013 BFGS: 181 18:52:07 -2412.273122 0.000014 BFGS: 182 18:52:08 -2412.273086 0.000013 BFGS: 183 18:52:08 -2412.273124 0.000014 BFGS: 184 18:52:09 -2412.272283 0.000085 BFGS: 185 18:52:10 -2412.273017 0.000015 BFGS: 186 18:52:11 -2412.273009 0.000015 BFGS: 187 18:52:11 -2412.273013 0.000015 BFGS: 188 18:52:12 -2412.272977 0.000015 BFGS: 189 18:52:13 -2412.273009 0.000015 BFGS: 190 18:52:14 -2412.273011 0.000015 BFGS: 191 18:52:15 -2412.272976 0.000015 BFGS: 192 18:52:15 -2412.273008 0.000015 BFGS: 193 18:52:16 -2412.273011 0.000015 BFGS: 194 18:52:16 -2412.272976 0.000015 BFGS: 195 18:52:16 -2412.273008 0.000015 BFGS: 196 18:52:17 -2412.273011 0.000015 BFGS: 197 18:52:18 -2412.273010 0.000015 BFGS: 198 18:52:18 -2412.272976 0.000015 BFGS: 199 18:52:19 -2412.273008 0.000015 BFGS: 200 18:52:19 -2412.273011 0.000015 BFGS: 201 18:52:20 -2412.272207 0.000085 BFGS: 202 18:52:21 -2412.272969 0.000015 BFGS: 203 18:52:21 -2412.273013 0.000015 BFGS: 204 18:52:22 -2412.273012 0.000015 BFGS: 205 18:52:22 -2412.273012 0.000015 BFGS: 206 18:52:22 -2412.273011 0.000015 BFGS: 207 18:52:22 -2412.273011 0.000015 BFGS: 208 18:52:23 -2412.273010 0.000015 BFGS: 209 18:52:24 -2412.272207 0.000085 BFGS: 210 18:52:25 -2412.272965 0.000015 BFGS: 211 18:52:25 -2412.273013 0.000015 BFGS: 212 18:52:26 -2412.273013 0.000015 BFGS: 213 18:52:27 -2412.273012 0.000015 BFGS: 214 18:52:27 -2412.273011 0.000015 BFGS: 215 18:52:28 -2412.273011 0.000015 BFGS: 216 18:52:28 -2412.273010 0.000015 BFGS: 217 18:52:28 -2412.273010 0.000015 BFGS: 218 18:52:29 -2412.273010 0.000015 BFGS: 219 18:52:30 -2412.272976 0.000014 BFGS: 220 18:52:31 -2412.273009 0.000015 BFGS: 221 18:52:31 -2412.272209 0.000085 BFGS: 222 18:52:32 -2412.272968 0.000015 BFGS: 223 18:52:33 -2412.272131 0.000086 BFGS: 224 18:52:34 -2412.273024 0.000016 BFGS: 225 18:52:35 -2412.272968 0.000016 BFGS: 226 18:52:36 -2412.272956 0.000015 BFGS: 227 18:52:36 -2412.272948 0.000015 BFGS: 228 18:52:37 -2412.273019 0.000016 BFGS: 229 18:52:38 -2412.272933 0.000016 BFGS: 230 18:52:39 -2412.272956 0.000015 BFGS: 231 18:52:40 -2412.272957 0.000015 BFGS: 232 18:52:40 -2412.272956 0.000015 BFGS: 233 18:52:41 -2412.272957 0.000015 BFGS: 234 18:52:41 -2412.272985 0.000015 BFGS: 235 18:52:42 -2412.272185 0.000086 BFGS: 236 18:52:42 -2412.272923 0.000016 BFGS: 237 18:52:43 -2412.273027 0.000016 BFGS: 238 18:52:43 -2412.272942 0.000016 BFGS: 239 18:52:44 -2412.273049 0.000015 BFGS: 240 18:52:44 -2412.272942 0.000016 BFGS: 241 18:52:45 -2412.273019 0.000016 BFGS: 242 18:52:46 -2412.272976 0.000016 BFGS: 243 18:52:47 -2412.272991 0.000016 BFGS: 244 18:52:48 -2412.272938 0.000016 BFGS: 245 18:52:48 -2412.273049 0.000015 BFGS: 246 18:52:49 -2412.272942 0.000016 BFGS: 247 18:52:49 -2412.273049 0.000015 BFGS: 248 18:52:50 -2412.272929 0.000016 BFGS: 249 18:52:51 -2412.273019 0.000016 BFGS: 250 18:52:53 -2412.272976 0.000016 BFGS: 251 18:52:54 -2412.273011 0.000015 BFGS: 252 18:52:55 -2412.272925 0.000016 BFGS: 253 18:52:56 -2412.273049 0.000015 BFGS: 254 18:52:56 -2412.272961 0.000016 BFGS: 255 18:52:57 -2412.272978 0.000016 BFGS: 256 18:52:57 -2412.273020 0.000015 BFGS: 257 18:52:58 -2412.272961 0.000016 BFGS: 258 18:52:58 -2412.272978 0.000015 BFGS: 259 18:52:58 -2412.273019 0.000015 BFGS: 260 18:52:58 -2412.272960 0.000015 BFGS: 261 18:52:58 -2412.272991 0.000015 BFGS: 262 18:52:58 -2412.273001 0.000015 BFGS: 263 18:52:59 -2412.272991 0.000015 BFGS: 264 18:52:59 -2412.273003 0.000015 BFGS: 265 18:53:00 -2412.272997 0.000015 BFGS: 266 18:53:00 -2412.273003 0.000015 BFGS: 267 18:53:01 -2412.273026 0.000015 BFGS: 268 18:53:01 -2412.272967 0.000015 BFGS: 269 18:53:02 -2412.273025 0.000015 BFGS: 270 18:53:03 -2412.272996 0.000015 BFGS: 271 18:53:03 -2412.272967 0.000015 BFGS: 272 18:53:04 -2412.273025 0.000015 BFGS: 273 18:53:04 -2412.272189 0.000086 BFGS: 274 18:53:05 -2412.272917 0.000016 BFGS: 275 18:53:05 -2412.272237 0.000085 BFGS: 276 18:53:06 -2412.272122 0.000086 BFGS: 277 18:53:06 -2412.272984 0.000015 BFGS: 278 18:53:07 -2412.272189 0.000086 BFGS: 279 18:53:07 -2412.272962 0.000016 BFGS: 280 18:53:08 -2412.273041 0.000015 BFGS: 281 18:53:09 -2412.272996 0.000015 BFGS: 282 18:53:09 -2412.272996 0.000015 BFGS: 283 18:53:10 -2412.273000 0.000015 BFGS: 284 18:53:10 -2412.272983 0.000015 BFGS: 285 18:53:11 -2412.272996 0.000015 BFGS: 286 18:53:11 -2412.273015 0.000015 BFGS: 287 18:53:12 -2412.272189 0.000086 BFGS: 288 18:53:12 -2412.272933 0.000016 BFGS: 289 18:53:13 -2412.273042 0.000015 BFGS: 290 18:53:13 -2412.272996 0.000015 BFGS: 291 18:53:14 -2412.272983 0.000015 BFGS: 292 18:53:15 -2412.272983 0.000015 BFGS: 293 18:53:15 -2412.272983 0.000015 BFGS: 294 18:53:16 -2412.272983 0.000015 BFGS: 295 18:53:17 -2412.272983 0.000015 BFGS: 296 18:53:17 -2412.272983 0.000015 BFGS: 297 18:53:18 -2412.272983 0.000015 BFGS: 298 18:53:18 -2412.272983 0.000015 BFGS: 299 18:53:19 -2412.272983 0.000015 BFGS: 300 18:53:20 -2412.272983 0.000015 BFGS: 301 18:53:21 -2412.272983 0.000015 BFGS: 302 18:53:21 -2412.272983 0.000015 BFGS: 303 18:53:22 -2412.272983 0.000015 BFGS: 304 18:53:23 -2412.272983 0.000015 BFGS: 305 18:53:23 -2412.272983 0.000015 BFGS: 306 18:53:24 -2412.272983 0.000015 BFGS: 307 18:53:25 -2412.272983 0.000015 BFGS: 308 18:53:25 -2412.272983 0.000015 BFGS: 309 18:53:26 -2412.272983 0.000015 BFGS: 310 18:53:27 -2412.272983 0.000015 BFGS: 311 18:53:28 -2412.272983 0.000015 BFGS: 312 18:53:28 -2412.272983 0.000015 BFGS: 313 18:53:28 -2412.272983 0.000015 BFGS: 314 18:53:29 -2412.272983 0.000015 BFGS: 315 18:53:29 -2412.272983 0.000015 BFGS: 316 18:53:30 -2412.272948 0.000014 BFGS: 317 18:53:31 -2412.272983 0.000015 BFGS: 318 18:53:31 -2412.272983 0.000015 BFGS: 319 18:53:32 -2412.272983 0.000015 BFGS: 320 18:53:32 -2412.272949 0.000014 BFGS: 321 18:53:32 -2412.272984 0.000015 BFGS: 322 18:53:32 -2412.272984 0.000015 BFGS: 323 18:53:32 -2412.272984 0.000015 BFGS: 324 18:53:33 -2412.272949 0.000014 BFGS: 325 18:53:33 -2412.272984 0.000015 BFGS: 326 18:53:33 -2412.272984 0.000015 BFGS: 327 18:53:33 -2412.272949 0.000014 BFGS: 328 18:53:33 -2412.272984 0.000015 BFGS: 329 18:53:33 -2412.272984 0.000015 BFGS: 330 18:53:34 -2412.272949 0.000014 BFGS: 331 18:53:37 -2412.273011 0.000015 BFGS: 332 18:53:38 -2412.272949 0.000014 BFGS: 333 18:53:39 -2412.272984 0.000015 BFGS: 334 18:53:41 -2412.272949 0.000014 BFGS: 335 18:53:42 -2412.273011 0.000015 BFGS: 336 18:53:42 -2412.272141 0.000086 BFGS: 337 18:53:43 -2412.273004 0.000015 BFGS: 338 18:53:44 -2412.272949 0.000014 BFGS: 339 18:53:45 -2412.272949 0.000014 BFGS: 340 18:53:45 -2412.272177 0.000086 BFGS: 341 18:53:46 -2412.273033 0.000015 BFGS: 342 18:53:46 -2412.272141 0.000086 BFGS: 343 18:53:47 -2412.272977 0.000015 BFGS: 344 18:53:47 -2412.272142 0.000086 BFGS: 345 18:53:48 -2412.273006 0.000015 BFGS: 346 18:53:48 -2412.272949 0.000014 BFGS: 347 18:53:48 -2412.272984 0.000014 BFGS: 348 18:53:49 -2412.272950 0.000014 BFGS: 349 18:53:49 -2412.273012 0.000014 BFGS: 350 18:53:50 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BFGS: 9771 19:59:37 -2412.272932 0.000004 BFGS: 9772 19:59:37 -2412.272932 0.000004 BFGS: 9773 19:59:37 -2412.272933 0.000004 BFGS: 9774 19:59:37 -2412.272933 0.000004 BFGS: 9775 19:59:38 -2412.272933 0.000004 BFGS: 9776 19:59:38 -2412.272933 0.000004 BFGS: 9777 19:59:38 -2412.272127 0.000085 BFGS: 9778 19:59:38 -2412.273006 0.000004 BFGS: 9779 19:59:39 -2412.272927 0.000004 BFGS: 9780 19:59:39 -2412.272918 0.000004 BFGS: 9781 19:59:40 -2412.272932 0.000004 BFGS: 9782 19:59:40 -2412.272932 0.000004 BFGS: 9783 19:59:41 -2412.272126 0.000085 BFGS: 9784 19:59:41 -2412.273006 0.000004 BFGS: 9785 19:59:42 -2412.272928 0.000004 BFGS: 9786 19:59:42 -2412.272918 0.000004 BFGS: 9787 19:59:43 -2412.272931 0.000004 BFGS: 9788 19:59:43 -2412.272125 0.000085 BFGS: 9789 19:59:44 -2412.272987 0.000005 BFGS: 9790 19:59:44 -2412.272918 0.000004 BFGS: 9791 19:59:44 -2412.272932 0.000004 BFGS: 9792 19:59:45 -2412.272932 0.000004 BFGS: 9793 19:59:45 -2412.272932 0.000004 BFGS: 9794 19:59:46 -2412.272932 0.000004 BFGS: 9795 19:59:46 -2412.272932 0.000004 BFGS: 9796 19:59:46 -2412.272933 0.000004 BFGS: 9797 19:59:47 -2412.272933 0.000004 BFGS: 9798 19:59:47 -2412.272933 0.000004 BFGS: 9799 19:59:47 -2412.272933 0.000004 BFGS: 9800 19:59:47 -2412.272933 0.000004 BFGS: 9801 19:59:48 -2412.272933 0.000004 BFGS: 9802 19:59:48 -2412.272933 0.000004 BFGS: 9803 19:59:49 -2412.272933 0.000004 BFGS: 9804 19:59:49 -2412.272933 0.000004 BFGS: 9805 19:59:50 -2412.272933 0.000004 BFGS: 9806 19:59:50 -2412.272127 0.000085 BFGS: 9807 19:59:50 -2412.272974 0.000004 BFGS: 9808 19:59:50 -2412.272928 0.000004 BFGS: 9809 19:59:50 -2412.272924 0.000004 BFGS: 9810 19:59:50 -2412.272933 0.000004 BFGS: 9811 19:59:51 -2412.272933 0.000004 BFGS: 9812 19:59:51 -2412.272933 0.000004 BFGS: 9813 19:59:51 -2412.272933 0.000004 BFGS: 9814 19:59:51 -2412.272938 0.000004 BFGS: 9815 19:59:51 -2412.272933 0.000004 BFGS: 9816 19:59:51 -2412.272933 0.000004 BFGS: 9817 19:59:51 -2412.272938 0.000004 BFGS: 9818 19:59:51 -2412.272933 0.000004 BFGS: 9819 19:59:51 -2412.272938 0.000004 BFGS: 9820 19:59:51 -2412.272933 0.000004 BFGS: 9821 19:59:52 -2412.272938 0.000004 BFGS: 9822 19:59:52 -2412.272934 0.000004 BFGS: 9823 19:59:52 -2412.272938 0.000004 BFGS: 9824 19:59:52 -2412.272127 0.000085 BFGS: 9825 19:59:52 -2412.272083 0.000085 BFGS: 9826 19:59:52 -2412.273030 0.000005 BFGS: 9827 19:59:52 -2412.273039 0.000005 BFGS: 9828 19:59:52 -2412.272892 0.000004 BFGS: 9829 19:59:52 -2412.272897 0.000004 BFGS: 9830 19:59:52 -2412.272906 0.000004 BFGS: 9831 19:59:52 -2412.272895 0.000004 BFGS: 9832 19:59:52 -2412.272901 0.000004 BFGS: 9833 19:59:52 -2412.272914 0.000004 BFGS: 9834 19:59:52 -2412.272093 0.000085 BFGS: 9835 19:59:53 -2412.272995 0.000005 BFGS: 9836 19:59:53 -2412.272905 0.000004 BFGS: 9837 19:59:53 -2412.272906 0.000004 BFGS: 9838 19:59:53 -2412.272896 0.000004 BFGS: 9839 19:59:53 -2412.272901 0.000004 BFGS: 9840 19:59:53 -2412.272901 0.000004 BFGS: 9841 19:59:53 -2412.272914 0.000004 BFGS: 9842 19:59:53 -2412.272902 0.000004 BFGS: 9843 19:59:53 -2412.272915 0.000004 BFGS: 9844 19:59:53 -2412.272902 0.000004 BFGS: 9845 19:59:53 -2412.272108 0.000085 BFGS: 9846 19:59:53 -2412.272989 0.000005 BFGS: 9847 19:59:53 -2412.272901 0.000004 BFGS: 9848 19:59:54 -2412.272902 0.000004 BFGS: 9849 19:59:54 -2412.272901 0.000004 BFGS: 9850 19:59:54 -2412.272901 0.000004 BFGS: 9851 19:59:54 -2412.272914 0.000004 BFGS: 9852 19:59:54 -2412.272902 0.000004 BFGS: 9853 19:59:54 -2412.272915 0.000004 BFGS: 9854 19:59:54 -2412.272902 0.000004 BFGS: 9855 19:59:54 -2412.272915 0.000004 BFGS: 9856 19:59:54 -2412.272948 0.000004 BFGS: 9857 19:59:54 -2412.272915 0.000004 BFGS: 9858 19:59:54 -2412.272915 0.000004 BFGS: 9859 19:59:54 -2412.272902 0.000004 BFGS: 9860 19:59:54 -2412.272915 0.000004 BFGS: 9861 19:59:54 -2412.272925 0.000005 BFGS: 9862 19:59:55 -2412.272915 0.000004 BFGS: 9863 19:59:55 -2412.272108 0.000085 BFGS: 9864 19:59:56 -2412.272989 0.000005 BFGS: 9865 19:59:56 -2412.272901 0.000004 BFGS: 9866 19:59:56 -2412.272896 0.000004 BFGS: 9867 19:59:56 -2412.272901 0.000004 BFGS: 9868 19:59:57 -2412.272902 0.000004 BFGS: 9869 19:59:57 -2412.272107 0.000085 BFGS: 9870 19:59:57 -2412.272981 0.000005 BFGS: 9871 19:59:57 -2412.272902 0.000004 BFGS: 9872 19:59:58 -2412.272088 0.000085 BFGS: 9873 19:59:58 -2412.272973 0.000005 BFGS: 9874 19:59:59 -2412.272072 0.000085 BFGS: 9875 19:59:59 -2412.273073 0.000005 BFGS: 9876 19:59:59 -2412.272875 0.000005 BFGS: 9877 19:59:59 -2412.272896 0.000004 BFGS: 9878 19:59:59 -2412.272899 0.000004 BFGS: 9879 20:00:00 -2412.272902 0.000004 BFGS: 9880 20:00:00 -2412.272915 0.000004 BFGS: 9881 20:00:00 -2412.272891 0.000004 BFGS: 9882 20:00:01 -2412.272904 0.000005 BFGS: 9883 20:00:01 -2412.272892 0.000004 BFGS: 9884 20:00:02 -2412.272905 0.000005 BFGS: 9885 20:00:02 -2412.272925 0.000005 BFGS: 9886 20:00:02 -2412.272905 0.000005 BFGS: 9887 20:00:03 -2412.272904 0.000005 BFGS: 9888 20:00:03 -2412.272938 0.000005 BFGS: 9889 20:00:03 -2412.272904 0.000004 BFGS: 9890 20:00:04 -2412.272904 0.000005 BFGS: 9891 20:00:04 -2412.272925 0.000005 BFGS: 9892 20:00:04 -2412.272904 0.000004 BFGS: 9893 20:00:04 -2412.272904 0.000005 BFGS: 9894 20:00:04 -2412.272892 0.000004 BFGS: 9895 20:00:04 -2412.272096 0.000085 BFGS: 9896 20:00:04 -2412.272920 0.000005 BFGS: 9897 20:00:05 -2412.272888 0.000004 BFGS: 9898 20:00:05 -2412.272890 0.000004 BFGS: 9899 20:00:05 -2412.272891 0.000004 BFGS: 9900 20:00:05 -2412.272904 0.000004 BFGS: 9901 20:00:05 -2412.272892 0.000004 BFGS: 9902 20:00:06 -2412.272905 0.000005 BFGS: 9903 20:00:06 -2412.272925 0.000005 BFGS: 9904 20:00:07 -2412.272904 0.000004 BFGS: 9905 20:00:07 -2412.272905 0.000005 BFGS: 9906 20:00:07 -2412.272925 0.000005 BFGS: 9907 20:00:08 -2412.272904 0.000004 BFGS: 9908 20:00:08 -2412.272096 0.000085 BFGS: 9909 20:00:09 -2412.272918 0.000005 BFGS: 9910 20:00:09 -2412.272882 0.000004 BFGS: 9911 20:00:09 -2412.272890 0.000004 BFGS: 9912 20:00:09 -2412.272891 0.000004 BFGS: 9913 20:00:10 -2412.272904 0.000004 BFGS: 9914 20:00:10 -2412.272892 0.000004 BFGS: 9915 20:00:10 -2412.272905 0.000004 BFGS: 9916 20:00:10 -2412.272924 0.000005 BFGS: 9917 20:00:10 -2412.272904 0.000004 BFGS: 9918 20:00:10 -2412.272905 0.000004 BFGS: 9919 20:00:11 -2412.272924 0.000005 BFGS: 9920 20:00:11 -2412.272904 0.000004 BFGS: 9921 20:00:11 -2412.272904 0.000005 BFGS: 9922 20:00:12 -2412.272924 0.000005 BFGS: 9923 20:00:12 -2412.272096 0.000085 BFGS: 9924 20:00:12 -2412.272912 0.000005 BFGS: 9925 20:00:12 -2412.272882 0.000004 BFGS: 9926 20:00:13 -2412.272891 0.000004 BFGS: 9927 20:00:13 -2412.272891 0.000004 BFGS: 9928 20:00:14 -2412.272904 0.000004 BFGS: 9929 20:00:14 -2412.272892 0.000004 BFGS: 9930 20:00:15 -2412.272904 0.000005 BFGS: 9931 20:00:15 -2412.272924 0.000005 BFGS: 9932 20:00:16 -2412.272883 0.000005 BFGS: 9933 20:00:16 -2412.272095 0.000085 BFGS: 9934 20:00:16 -2412.272912 0.000005 BFGS: 9935 20:00:16 -2412.272883 0.000004 BFGS: 9936 20:00:16 -2412.272891 0.000004 BFGS: 9937 20:00:17 -2412.272891 0.000004 BFGS: 9938 20:00:17 -2412.272903 0.000004 BFGS: 9939 20:00:18 -2412.272891 0.000004 BFGS: 9940 20:00:18 -2412.272904 0.000005 BFGS: 9941 20:00:19 -2412.272925 0.000005 BFGS: 9942 20:00:19 -2412.272883 0.000005 BFGS: 9943 20:00:19 -2412.272883 0.000005 BFGS: 9944 20:00:19 -2412.272904 0.000005 BFGS: 9945 20:00:20 -2412.272925 0.000005 BFGS: 9946 20:00:20 -2412.272883 0.000005 BFGS: 9947 20:00:21 -2412.272884 0.000005 BFGS: 9948 20:00:21 -2412.272905 0.000005 BFGS: 9949 20:00:22 -2412.272924 0.000005 BFGS: 9950 20:00:23 -2412.272884 0.000005 BFGS: 9951 20:00:23 -2412.272884 0.000005 BFGS: 9952 20:00:23 -2412.272916 0.000005 BFGS: 9953 20:00:23 -2412.272884 0.000005 BFGS: 9954 20:00:24 -2412.272884 0.000005 BFGS: 9955 20:00:24 -2412.272916 0.000005 BFGS: 9956 20:00:25 -2412.272884 0.000005 BFGS: 9957 20:00:25 -2412.272884 0.000005 BFGS: 9958 20:00:25 -2412.272916 0.000005 BFGS: 9959 20:00:25 -2412.272884 0.000005 BFGS: 9960 20:00:25 -2412.272884 0.000005 BFGS: 9961 20:00:25 -2412.272916 0.000005 BFGS: 9962 20:00:25 -2412.272884 0.000005 BFGS: 9963 20:00:26 -2412.272074 0.000086 BFGS: 9964 20:00:26 -2412.272921 0.000005 BFGS: 9965 20:00:26 -2412.272868 0.000005 BFGS: 9966 20:00:26 -2412.272882 0.000005 BFGS: 9967 20:00:26 -2412.272870 0.000005 BFGS: 9968 20:00:26 -2412.272883 0.000005 BFGS: 9969 20:00:26 -2412.272883 0.000005 BFGS: 9970 20:00:27 -2412.272883 0.000005 BFGS: 9971 20:00:27 -2412.272904 0.000005 BFGS: 9972 20:00:27 -2412.272884 0.000005 BFGS: 9973 20:00:28 -2412.272884 0.000005 BFGS: 9974 20:00:28 -2412.272883 0.000005 BFGS: 9975 20:00:28 -2412.272916 0.000005 BFGS: 9976 20:00:29 -2412.272884 0.000005 BFGS: 9977 20:00:29 -2412.272883 0.000005 BFGS: 9978 20:00:29 -2412.272917 0.000005 BFGS: 9979 20:00:29 -2412.272884 0.000005 BFGS: 9980 20:00:29 -2412.272883 0.000005 BFGS: 9981 20:00:29 -2412.272916 0.000005 BFGS: 9982 20:00:29 -2412.272884 0.000005 BFGS: 9983 20:00:29 -2412.272074 0.000086 BFGS: 9984 20:00:30 -2412.272127 0.000085 BFGS: 9985 20:00:30 -2412.272938 0.000005 BFGS: 9986 20:00:30 -2412.272889 0.000004 BFGS: 9987 20:00:30 -2412.272861 0.000004 BFGS: 9988 20:00:30 -2412.272861 0.000005 BFGS: 9989 20:00:31 -2412.272882 0.000005 BFGS: 9990 20:00:31 -2412.272870 0.000005 BFGS: 9991 20:00:31 -2412.272883 0.000005 BFGS: 9992 20:00:32 -2412.272884 0.000005 BFGS: 9993 20:00:33 -2412.272903 0.000005 BFGS: 9994 20:00:33 -2412.272884 0.000005 BFGS: 9995 20:00:33 -2412.272884 0.000005 BFGS: 9996 20:00:33 -2412.272883 0.000005 BFGS: 9997 20:00:33 -2412.272917 0.000005 BFGS: 9998 20:00:34 -2412.272075 0.000086 BFGS: 9999 20:00:34 -2412.272934 0.000004 BFGS: 10000 20:00:34 -2412.272861 0.000005 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.032472145273785e-06 eV/Angstrom Maximum stress component: 8.166451521072613e-08 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 8.95077281e-53 5.00000000e-01] [5.59423301e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.59423301e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.95077281e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.76968002e-01 3.48054273e-30 2.50000000e-01] [7.23031998e-01 3.48054654e-30 7.50000000e-01] [2.23031998e-01 5.00000000e-01 2.50000000e-01] [2.76968002e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.76968002e-01 0.00000000e+00] [7.50000000e-01 7.23031998e-01 7.65789883e-36] [2.50000000e-01 2.23031998e-01 5.00000000e-01] [7.50000000e-01 2.76968002e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.76968002e-01] [2.16876692e-30 7.50000000e-01 7.23031998e-01] [5.00000000e-01 2.50000000e-01 2.23031998e-01] [5.00000000e-01 7.50000000e-01 2.76968002e-01] [2.23031998e-01 0.00000000e+00 7.50000000e-01] [2.76968002e-01 0.00000000e+00 2.50000000e-01] [7.76968002e-01 5.00000000e-01 7.50000000e-01] [7.23031998e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.23031998e-01 0.00000000e+00] [2.50000000e-01 2.76968002e-01 6.64477191e-36] [7.50000000e-01 7.76968002e-01 5.00000000e-01] [2.50000000e-01 7.23031998e-01 5.00000000e-01] [3.41325673e-30 7.50000000e-01 2.23031998e-01] [0.00000000e+00 2.50000000e-01 2.76968002e-01] [5.00000000e-01 7.50000000e-01 7.76968002e-01] [5.00000000e-01 2.50000000e-01 7.23031998e-01] [3.69223855e-01 9.00909078e-01 8.59345811e-01] [1.30776145e-01 9.90909219e-02 3.59345811e-01] [6.30776145e-01 4.00909078e-01 6.40654189e-01] [8.69223855e-01 5.99090922e-01 1.40654189e-01] [8.59345811e-01 3.69223855e-01 9.00909078e-01] [3.59345811e-01 1.30776145e-01 9.90909219e-02] [6.40654189e-01 6.30776145e-01 4.00909078e-01] [1.40654189e-01 8.69223855e-01 5.99090922e-01] [9.00909078e-01 8.59345811e-01 3.69223855e-01] [9.90909219e-02 3.59345811e-01 1.30776145e-01] [4.00909078e-01 6.40654189e-01 6.30776145e-01] [5.99090922e-01 1.40654189e-01 8.69223855e-01] [8.69223855e-01 4.00909078e-01 3.59345811e-01] [6.30776145e-01 5.99090922e-01 8.59345811e-01] [1.30776145e-01 9.00909078e-01 1.40654189e-01] [3.69223855e-01 9.90909219e-02 6.40654189e-01] [3.59345811e-01 8.69223855e-01 4.00909078e-01] [8.59345811e-01 6.30776145e-01 5.99090922e-01] [1.40654189e-01 1.30776145e-01 9.00909078e-01] [6.40654189e-01 3.69223855e-01 9.90909219e-02] [4.00909078e-01 3.59345811e-01 8.69223855e-01] [5.99090922e-01 8.59345811e-01 6.30776145e-01] [9.00909078e-01 1.40654189e-01 1.30776145e-01] [9.90909219e-02 6.40654189e-01 3.69223855e-01] [6.30776145e-01 9.90909219e-02 1.40654189e-01] [8.69223855e-01 9.00909078e-01 6.40654189e-01] [3.69223855e-01 5.99090922e-01 3.59345811e-01] [1.30776145e-01 4.00909078e-01 8.59345811e-01] [1.40654189e-01 6.30776145e-01 9.90909219e-02] [6.40654189e-01 8.69223855e-01 9.00909078e-01] [3.59345811e-01 3.69223855e-01 5.99090922e-01] [8.59345811e-01 1.30776145e-01 4.00909078e-01] [9.90909219e-02 1.40654189e-01 6.30776145e-01] [9.00909078e-01 6.40654189e-01 8.69223855e-01] [5.99090922e-01 3.59345811e-01 3.69223855e-01] [4.00909078e-01 8.59345811e-01 1.30776145e-01] [1.30776145e-01 5.99090922e-01 6.40654189e-01] [3.69223855e-01 4.00909078e-01 1.40654189e-01] [8.69223855e-01 9.90909219e-02 8.59345811e-01] [6.30776145e-01 9.00909078e-01 3.59345811e-01] [6.40654189e-01 1.30776145e-01 5.99090922e-01] [1.40654189e-01 3.69223855e-01 4.00909078e-01] [8.59345811e-01 8.69223855e-01 9.90909219e-02] [3.59345811e-01 6.30776145e-01 9.00909078e-01] [5.99090922e-01 6.40654189e-01 1.30776145e-01] [4.00909078e-01 1.40654189e-01 3.69223855e-01] [9.90909219e-02 8.59345811e-01 8.69223855e-01] [9.00909078e-01 3.59345811e-01 6.30776145e-01]] cellpar = Cell([[9.331473266008537, 8.702301402302813e-37, 0.0], [2.561372105625209e-37, 9.331473266008537, 0.0], [0.0, 0.0, 9.331473266008537]]) 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] [ 2.49959827e-06 -4.90748963e-30 2.45374482e-30] [-2.49959827e-06 2.45374482e-30 -2.45374482e-30] [-2.49959827e-06 -7.36123445e-30 9.81497926e-30] [ 2.49959827e-06 2.45374482e-30 -1.96299585e-29] [ 2.33105758e-29 2.49959827e-06 0.00000000e+00] [ 1.96299585e-29 -2.49959827e-06 0.00000000e+00] [ 2.69911930e-29 -2.49959827e-06 1.22687241e-29] [-3.92599171e-29 2.49959827e-06 7.36123445e-30] [-4.90748963e-30 2.20837033e-29 2.49959827e-06] [ 6.73522106e-68 2.45374482e-30 -2.49959827e-06] [-7.36123445e-30 7.36123445e-30 -2.49959827e-06] [-2.45374482e-30 -1.96299585e-29 2.49959827e-06] [-2.49959827e-06 4.90748963e-30 -2.45374482e-30] [ 2.49959827e-06 -3.68061722e-30 2.45374482e-30] [ 2.49959827e-06 -4.90748963e-30 2.94449378e-29] [-2.49959827e-06 4.90748963e-30 -2.94449378e-29] [-2.33105758e-29 -2.49959827e-06 2.45374482e-30] [-2.20837033e-29 2.49959827e-06 -4.90748963e-30] [-1.28821603e-29 2.49959827e-06 -4.90748963e-30] [ 1.22687241e-29 -2.49959827e-06 -4.90748963e-30] [-6.74779824e-30 -2.45374482e-29 -2.49959827e-06] [-4.90748963e-30 -3.68061722e-30 2.49959827e-06] [-1.47224689e-29 -1.22687241e-29 2.49959827e-06] [-1.47224689e-29 -2.69911930e-29 -2.49959827e-06] [-5.66884181e-07 4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 -4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 -4.03247215e-06 -2.09792645e-06] [ 2.09792645e-06 -5.66884181e-07 4.03247215e-06] [ 2.09792645e-06 5.66884181e-07 -4.03247215e-06] [-2.09792645e-06 5.66884181e-07 4.03247215e-06] [-2.09792645e-06 -5.66884181e-07 -4.03247215e-06] [ 4.03247215e-06 2.09792645e-06 -5.66884181e-07] [-4.03247215e-06 2.09792645e-06 5.66884181e-07] [ 4.03247215e-06 -2.09792645e-06 5.66884181e-07] [-4.03247215e-06 -2.09792645e-06 -5.66884181e-07] [-5.66884181e-07 4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 -4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 -4.03247215e-06 -2.09792645e-06] [ 2.09792645e-06 -5.66884181e-07 4.03247215e-06] [ 2.09792645e-06 5.66884181e-07 -4.03247215e-06] [-2.09792645e-06 5.66884181e-07 4.03247215e-06] [-2.09792645e-06 -5.66884181e-07 -4.03247215e-06] [ 4.03247215e-06 2.09792645e-06 -5.66884181e-07] [-4.03247215e-06 2.09792645e-06 5.66884181e-07] [ 4.03247215e-06 -2.09792645e-06 5.66884181e-07] [-4.03247215e-06 -2.09792645e-06 -5.66884181e-07] [ 5.66884181e-07 -4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 -4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 4.03247215e-06 2.09792645e-06] [-2.09792645e-06 5.66884181e-07 -4.03247215e-06] [-2.09792645e-06 -5.66884181e-07 4.03247215e-06] [ 2.09792645e-06 -5.66884181e-07 -4.03247215e-06] [ 2.09792645e-06 5.66884181e-07 4.03247215e-06] [-4.03247215e-06 -2.09792645e-06 5.66884181e-07] [ 4.03247215e-06 -2.09792645e-06 -5.66884181e-07] [-4.03247215e-06 2.09792645e-06 -5.66884181e-07] [ 4.03247215e-06 2.09792645e-06 5.66884181e-07] [ 5.66884181e-07 -4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 4.03247215e-06 -2.09792645e-06] [-5.66884181e-07 -4.03247215e-06 2.09792645e-06] [ 5.66884181e-07 4.03247215e-06 2.09792645e-06] [-2.09792645e-06 5.66884181e-07 -4.03247215e-06] [-2.09792645e-06 -5.66884181e-07 4.03247215e-06] [ 2.09792645e-06 -5.66884181e-07 -4.03247215e-06] [ 2.09792645e-06 5.66884181e-07 4.03247215e-06] [-4.03247215e-06 -2.09792645e-06 5.66884181e-07] [ 4.03247215e-06 -2.09792645e-06 -5.66884181e-07] [-4.03247215e-06 2.09792645e-06 -5.66884181e-07] [ 4.03247215e-06 2.09792645e-06 5.66884181e-07]] stress = [-8.16645152e-08 -8.16645152e-08 -8.16645152e-08 0.00000000e+00 0.00000000e+00 6.03960787e-33] energy per atom = -30.153410763520856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0