element(s): ['Mn', 'Si'] AFLOW prototype label: A4B7_tP44_116_ach2i_e3j Parameter names: ['a', 'c/a', 'x3', 'z4', 'z5', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4832', '3.158247', '0.33468944', '0.12996403', '0.43522288', '0.19183454', '0.15520085', '0.19839266', '0.113263', '0.32237223', '0.84163371', '0.18279774', '0.34671435', '0.22970067', '0.96086284'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.25 ] [0. 0. 0. ] [0.5 0.5 0.12996403] [0. 0.5 0.43522288] [0. 0.5 0.19183454] [0.33468944 0.33468944 0.25 ] [0.15520085 0.19839266 0.113263 ] [0.32237223 0.84163371 0.18279774] [0.34671435 0.22970067 0.96086284]] spacegroup = 116 cell = [[5.4832, 0, 0], [0, 5.4832, 0], [0, 0, 17.3173]] ========================================= Step Time Energy fmax BFGS: 0 18:14:20 219.092082 15.7500 BFGS: 1 18:14:20 212.226993 15.2955 BFGS: 2 18:14:20 205.953139 14.2647 BFGS: 3 18:14:20 201.138154 13.5722 BFGS: 4 18:14:21 197.052396 12.8843 BFGS: 5 18:14:21 193.645619 12.4440 BFGS: 6 18:14:21 190.560158 12.1001 BFGS: 7 18:14:21 187.658266 11.8108 BFGS: 8 18:14:21 184.864821 11.6130 BFGS: 9 18:14:21 182.130723 11.5895 BFGS: 10 18:14:22 179.421484 11.5585 BFGS: 11 18:14:22 176.713776 11.5232 BFGS: 12 18:14:22 174.001672 11.4877 BFGS: 13 18:14:22 171.280651 11.4517 BFGS: 14 18:14:22 168.686090 11.4831 BFGS: 15 18:14:22 165.921428 11.3824 BFGS: 16 18:14:22 163.607967 11.1759 BFGS: 17 18:14:22 161.358838 10.9494 BFGS: 18 18:14:22 159.064193 10.6770 BFGS: 19 18:14:22 156.332167 10.3152 BFGS: 20 18:14:22 153.703634 10.3552 BFGS: 21 18:14:23 151.219670 10.6349 BFGS: 22 18:14:23 148.811673 10.8317 BFGS: 23 18:14:23 146.492231 10.9131 BFGS: 24 18:14:23 144.325550 10.7822 BFGS: 25 18:14:23 142.110933 10.6427 BFGS: 26 18:14:23 139.829008 10.5317 BFGS: 27 18:14:23 137.556804 10.0890 BFGS: 28 18:14:23 135.279662 10.2542 BFGS: 29 18:14:23 133.090383 10.6007 BFGS: 30 18:14:23 130.913836 10.8676 BFGS: 31 18:14:23 128.762094 11.0847 BFGS: 32 18:14:23 126.605884 11.2646 BFGS: 33 18:14:23 124.452423 11.4561 BFGS: 34 18:14:23 122.297854 11.7112 BFGS: 35 18:14:23 120.159991 12.0922 BFGS: 36 18:14:23 117.973045 12.5604 BFGS: 37 18:14:23 115.727151 13.4385 BFGS: 38 18:14:23 113.890634 13.3933 BFGS: 39 18:14:23 111.980874 13.4405 BFGS: 40 18:14:23 110.053967 13.6119 BFGS: 41 18:14:24 107.638605 14.5471 BFGS: 42 18:14:24 105.890611 14.6354 BFGS: 43 18:14:24 104.366033 14.6193 BFGS: 44 18:14:24 102.904531 14.7189 BFGS: 45 18:14:24 101.542971 14.7870 BFGS: 46 18:14:24 100.245686 14.8839 BFGS: 47 18:14:24 98.997306 14.9862 BFGS: 48 18:14:24 97.787194 15.0880 BFGS: 49 18:14:24 96.599123 15.1831 BFGS: 50 18:14:24 95.342867 15.5082 BFGS: 51 18:14:25 94.052648 15.9851 BFGS: 52 18:14:25 92.659839 16.4735 BFGS: 53 18:14:25 91.122112 16.8234 BFGS: 54 18:14:25 89.424005 16.8866 BFGS: 55 18:14:25 87.693208 16.4579 BFGS: 56 18:14:25 86.018626 15.5930 BFGS: 57 18:14:25 84.419179 14.3407 BFGS: 58 18:14:25 82.838626 12.8938 BFGS: 59 18:14:25 81.275373 11.3138 BFGS: 60 18:14:25 79.737111 9.7584 BFGS: 61 18:14:25 78.233485 8.2473 BFGS: 62 18:14:25 76.767971 6.9098 BFGS: 63 18:14:25 75.349474 6.6395 BFGS: 64 18:14:25 73.976826 6.5002 BFGS: 65 18:14:25 72.658693 6.3764 BFGS: 66 18:14:25 71.388928 6.5693 BFGS: 67 18:14:25 70.171059 6.7532 BFGS: 68 18:14:26 68.995987 6.9350 BFGS: 69 18:14:26 67.851831 7.2184 BFGS: 70 18:14:26 66.744499 7.4512 BFGS: 71 18:14:26 65.639821 7.7457 BFGS: 72 18:14:26 64.573005 8.3602 BFGS: 73 18:14:26 63.440770 8.7834 BFGS: 74 18:14:26 62.266635 9.0806 BFGS: 75 18:14:26 61.082542 9.3267 BFGS: 76 18:14:26 59.891107 9.5132 BFGS: 77 18:14:26 58.711212 9.6082 BFGS: 78 18:14:26 57.668442 9.5608 BFGS: 79 18:14:26 56.655245 9.2158 BFGS: 80 18:14:26 55.367960 8.7225 BFGS: 81 18:14:26 53.531587 8.6106 BFGS: 82 18:14:26 51.941490 9.0227 BFGS: 83 18:14:26 50.759338 9.3888 BFGS: 84 18:14:26 49.732412 9.8984 BFGS: 85 18:14:26 47.881161 11.3524 BFGS: 86 18:14:26 46.626585 11.9933 BFGS: 87 18:14:26 45.595879 12.3666 BFGS: 88 18:14:26 44.611321 12.6987 BFGS: 89 18:14:26 43.622346 13.0053 BFGS: 90 18:14:26 42.623714 13.2680 BFGS: 91 18:14:26 41.620528 13.4666 BFGS: 92 18:14:26 40.621354 13.5867 BFGS: 93 18:14:26 39.529410 13.6820 BFGS: 94 18:14:26 38.199602 13.5814 BFGS: 95 18:14:27 36.964666 13.8182 BFGS: 96 18:14:27 35.929255 13.9673 BFGS: 97 18:14:27 34.905879 14.4108 BFGS: 98 18:14:27 33.869161 14.8149 BFGS: 99 18:14:27 32.721008 15.3166 BFGS: 100 18:14:27 31.290281 15.8693 BFGS: 101 18:14:27 29.234597 16.2609 BFGS: 102 18:14:27 25.690277 15.4853 BFGS: 103 18:14:27 20.815299 13.2241 BFGS: 104 18:14:27 16.420722 15.5603 BFGS: 105 18:14:27 12.920304 16.0934 BFGS: 106 18:14:27 10.057492 15.3433 BFGS: 107 18:14:28 7.681459 14.2715 BFGS: 108 18:14:28 5.472592 13.0316 BFGS: 109 18:14:28 3.365154 11.6390 BFGS: 110 18:14:28 1.374449 10.1570 BFGS: 111 18:14:28 -0.475279 8.6628 BFGS: 112 18:14:28 -2.106553 7.4651 BFGS: 113 18:14:28 -3.611329 6.3734 BFGS: 114 18:14:28 -4.959084 7.1868 BFGS: 115 18:14:28 -6.238319 7.6391 BFGS: 116 18:14:28 -7.440256 7.4497 BFGS: 117 18:14:28 -8.468490 8.1366 BFGS: 118 18:14:28 -9.419511 8.7519 BFGS: 119 18:14:28 -10.320232 9.1156 BFGS: 120 18:14:29 -11.185759 9.3006 BFGS: 121 18:14:29 -12.028062 9.2186 BFGS: 122 18:14:29 -12.832977 8.8515 BFGS: 123 18:14:29 -13.598264 8.1103 BFGS: 124 18:14:29 -14.343035 7.3396 BFGS: 125 18:14:29 -15.043488 7.5750 BFGS: 126 18:14:29 -15.678669 7.7985 BFGS: 127 18:14:29 -16.263826 8.0212 BFGS: 128 18:14:29 -16.803074 8.4794 BFGS: 129 18:14:29 -17.327015 8.9567 BFGS: 130 18:14:29 -17.866085 9.3664 BFGS: 131 18:14:30 -18.417801 9.7675 BFGS: 132 18:14:30 -18.996092 10.3605 BFGS: 133 18:14:30 -19.601917 10.7849 BFGS: 134 18:14:30 -20.225831 11.0412 BFGS: 135 18:14:30 -20.925308 11.0896 BFGS: 136 18:14:30 -21.745110 11.2365 BFGS: 137 18:14:30 -22.682023 11.3070 BFGS: 138 18:14:30 -23.915269 10.7986 BFGS: 139 18:14:30 -25.259304 10.0066 BFGS: 140 18:14:30 -26.262647 9.2540 BFGS: 141 18:14:30 -27.106195 9.0430 BFGS: 142 18:14:30 -27.849105 8.6718 BFGS: 143 18:14:30 -28.517806 7.9969 BFGS: 144 18:14:30 -29.089304 7.0596 BFGS: 145 18:14:30 -29.602356 6.1124 BFGS: 146 18:14:30 -30.084441 5.7604 BFGS: 147 18:14:30 -30.499227 5.0441 BFGS: 148 18:14:31 -30.872484 3.9590 BFGS: 149 18:14:31 -31.077258 3.5195 BFGS: 150 18:14:31 -31.257071 3.3151 BFGS: 151 18:14:31 -31.365886 3.3057 BFGS: 152 18:14:31 -31.468470 3.2252 BFGS: 153 18:14:31 -31.580246 3.2566 BFGS: 154 18:14:31 -31.799693 3.5757 BFGS: 155 18:14:31 -31.863409 3.7030 BFGS: 156 18:14:31 -31.987649 3.9682 BFGS: 157 18:14:31 -32.034338 3.9936 BFGS: 158 18:14:31 -32.094423 3.9892 BFGS: 159 18:14:31 -32.131768 3.9822 BFGS: 160 18:14:32 -32.165203 3.9971 BFGS: 161 18:14:32 -32.186915 4.0323 BFGS: 162 18:14:32 -32.223696 4.1338 BFGS: 163 18:14:32 -32.254179 4.1824 BFGS: 164 18:14:32 -32.296064 4.1746 BFGS: 165 18:14:32 -32.319891 4.0817 BFGS: 166 18:14:32 -32.345253 3.8875 BFGS: 167 18:14:32 -32.358428 3.7699 BFGS: 168 18:14:32 -32.370102 3.6694 BFGS: 169 18:14:32 -32.378509 3.6265 BFGS: 170 18:14:32 -32.385333 3.6222 BFGS: 171 18:14:33 -32.388533 3.6409 BFGS: 172 18:14:33 -32.390935 3.6727 BFGS: 173 18:14:33 -32.391702 3.6780 BFGS: 174 18:14:33 -32.396687 3.7006 BFGS: 175 18:14:33 -32.403961 3.7096 BFGS: 176 18:14:33 -32.423760 3.6970 BFGS: 177 18:14:33 -32.456488 3.6266 BFGS: 178 18:14:33 -32.491902 3.5112 BFGS: 179 18:14:33 -32.509333 3.4166 BFGS: 180 18:14:33 -32.514115 3.3855 BFGS: 181 18:14:33 -32.515095 3.3904 BFGS: 182 18:14:33 -32.515492 3.3953 BFGS: 183 18:14:33 -32.515660 3.3997 BFGS: 184 18:14:33 -32.515730 3.4018 BFGS: 185 18:14:33 -32.515776 3.4044 BFGS: 186 18:14:33 -32.515788 3.4049 BFGS: 187 18:14:33 -32.516716 3.4128 BFGS: 188 18:14:33 -32.521325 3.4303 BFGS: 189 18:14:33 -32.529113 3.4271 BFGS: 190 18:14:33 -32.545044 3.3703 BFGS: 191 18:14:33 -32.560977 3.2499 BFGS: 192 18:14:33 -32.568551 3.1390 BFGS: 193 18:14:33 -32.569867 3.1105 BFGS: 194 18:14:34 -32.570244 3.1071 BFGS: 195 18:14:34 -32.570435 3.1074 BFGS: 196 18:14:34 -32.570494 3.1081 BFGS: 197 18:14:34 -32.570574 3.1097 BFGS: 198 18:14:34 -32.570614 3.1099 BFGS: 199 18:14:34 -32.570838 3.1101 BFGS: 200 18:14:34 -32.571273 3.1100 BFGS: 201 18:14:34 -32.572552 3.1091 BFGS: 202 18:14:34 -32.575763 3.1069 BFGS: 203 18:14:34 -32.584394 3.1012 BFGS: 204 18:14:34 -32.607087 3.2959 BFGS: 205 18:14:34 -32.667981 3.6542 BFGS: 206 18:14:34 -32.821639 4.0603 BFGS: 207 18:14:34 -32.980891 4.1397 BFGS: 208 18:14:34 -33.160047 4.1028 BFGS: 209 18:14:34 -33.353952 3.9646 BFGS: 210 18:14:34 -33.569030 3.6955 BFGS: 211 18:14:34 -33.780964 3.4134 BFGS: 212 18:14:34 -33.982371 3.1813 BFGS: 213 18:14:34 -34.164714 2.9404 BFGS: 214 18:14:34 -34.331469 2.6973 BFGS: 215 18:14:34 -34.486298 2.5199 BFGS: 216 18:14:35 -34.630867 2.4111 BFGS: 217 18:14:35 -34.768857 2.3723 BFGS: 218 18:14:35 -34.901600 2.4528 BFGS: 219 18:14:35 -35.057038 2.4742 BFGS: 220 18:14:35 -35.228172 2.5362 BFGS: 221 18:14:35 -35.419296 2.5848 BFGS: 222 18:14:35 -35.632014 2.6748 BFGS: 223 18:14:35 -35.872984 2.7799 BFGS: 224 18:14:35 -36.154918 2.9512 BFGS: 225 18:14:35 -36.461217 2.8739 BFGS: 226 18:14:35 -36.658741 2.6098 BFGS: 227 18:14:35 -36.811458 2.3997 BFGS: 228 18:14:35 -36.932905 2.1391 BFGS: 229 18:14:35 -37.037924 1.9910 BFGS: 230 18:14:35 -37.129747 1.8104 BFGS: 231 18:14:35 -37.211569 1.7769 BFGS: 232 18:14:35 -37.286419 1.8868 BFGS: 233 18:14:35 -37.354321 1.9521 BFGS: 234 18:14:35 -37.417516 2.0002 BFGS: 235 18:14:35 -37.475133 2.0105 BFGS: 236 18:14:35 -37.528816 2.0109 BFGS: 237 18:14:35 -37.577455 1.9802 BFGS: 238 18:14:35 -37.622284 1.9453 BFGS: 239 18:14:35 -37.662180 1.8848 BFGS: 240 18:14:35 -37.698124 1.8250 BFGS: 241 18:14:36 -37.729131 1.7438 BFGS: 242 18:14:36 -37.756103 1.6684 BFGS: 243 18:14:36 -37.778541 1.5744 BFGS: 244 18:14:36 -37.797864 1.4436 BFGS: 245 18:14:36 -37.814687 1.2861 BFGS: 246 18:14:36 -37.830547 1.2261 BFGS: 247 18:14:36 -37.846475 1.2214 BFGS: 248 18:14:36 -37.862504 1.2183 BFGS: 249 18:14:36 -37.879236 1.2237 BFGS: 250 18:14:36 -37.897543 1.2366 BFGS: 251 18:14:36 -37.918598 1.2585 BFGS: 252 18:14:36 -37.943699 1.2870 BFGS: 253 18:14:36 -37.974109 1.3212 BFGS: 254 18:14:36 -38.010407 1.3573 BFGS: 255 18:14:36 -38.048868 1.3703 BFGS: 256 18:14:36 -38.075561 1.3330 BFGS: 257 18:14:36 -38.116601 1.3565 BFGS: 258 18:14:37 -38.156719 1.3776 BFGS: 259 18:14:37 -38.193873 1.4462 BFGS: 260 18:14:37 -38.231593 1.5100 BFGS: 261 18:14:37 -38.240215 2.4835 BFGS: 262 18:14:37 -38.258964 1.4929 BFGS: 263 18:14:37 -38.267926 1.5964 BFGS: 264 18:14:37 -38.299408 1.9282 BFGS: 265 18:14:37 -38.325366 1.5717 BFGS: 266 18:14:37 -38.340647 1.4393 BFGS: 267 18:14:37 -38.354448 1.5867 BFGS: 268 18:14:37 -38.361722 1.5717 BFGS: 269 18:14:37 -38.383408 1.5364 BFGS: 270 18:14:37 -38.403952 1.4723 BFGS: 271 18:14:37 -38.434969 1.9574 BFGS: 272 18:14:37 -38.466707 2.2733 BFGS: 273 18:14:37 -38.496515 2.3151 BFGS: 274 18:14:37 -38.517841 1.9208 BFGS: 275 18:14:38 -38.527932 1.8408 BFGS: 276 18:14:38 -38.532182 1.8827 BFGS: 277 18:14:38 -38.536770 2.0388 BFGS: 278 18:14:38 -38.539714 2.1282 BFGS: 279 18:14:38 -38.543555 2.2501 BFGS: 280 18:14:38 -38.545362 2.2619 BFGS: 281 18:14:38 -38.546397 2.2142 BFGS: 282 18:14:38 -38.546981 2.2084 BFGS: 283 18:14:38 -38.547306 2.2048 BFGS: 284 18:14:38 -38.547463 2.1872 BFGS: 285 18:14:38 -38.547545 2.1848 BFGS: 286 18:14:38 -38.547572 2.1883 BFGS: 287 18:14:38 -38.547602 2.1974 BFGS: 288 18:14:38 -38.547620 2.2018 BFGS: 289 18:14:38 -38.547700 2.2124 BFGS: 290 18:14:38 -38.547847 2.2216 BFGS: 291 18:14:38 -38.548240 2.2309 BFGS: 292 18:14:38 -38.549165 2.2360 BFGS: 293 18:14:38 -38.551505 2.2313 BFGS: 294 18:14:39 -38.557341 2.2064 BFGS: 295 18:14:39 -38.572106 2.1427 BFGS: 296 18:14:39 -38.609383 2.0118 BFGS: 297 18:14:39 -38.705322 1.7914 BFGS: 298 18:14:39 -38.853369 1.7098 BFGS: 299 18:14:39 -38.999325 1.7534 BFGS: 300 18:14:39 -39.148569 1.9301 BFGS: 301 18:14:39 -39.303326 2.0754 BFGS: 302 18:14:39 -39.463086 2.2047 BFGS: 303 18:14:39 -39.627124 2.3245 BFGS: 304 18:14:39 -39.794551 2.4400 BFGS: 305 18:14:39 -39.956888 2.8840 BFGS: 306 18:14:39 -40.106190 3.1872 BFGS: 307 18:14:39 -40.243847 3.2060 BFGS: 308 18:14:39 -40.372333 3.2661 BFGS: 309 18:14:39 -40.498866 3.2717 BFGS: 310 18:14:39 -40.618095 3.3147 BFGS: 311 18:14:39 -40.733160 3.3315 BFGS: 312 18:14:39 -40.841411 3.4020 BFGS: 313 18:14:39 -40.952710 3.4183 BFGS: 314 18:14:39 -41.087191 3.4652 BFGS: 315 18:14:39 -41.252109 3.3833 BFGS: 316 18:14:39 -41.457507 3.3676 BFGS: 317 18:14:40 -41.715101 3.6120 BFGS: 318 18:14:40 -42.050880 4.0703 BFGS: 319 18:14:40 -42.472088 4.5217 BFGS: 320 18:14:40 -43.068773 5.8532 BFGS: 321 18:14:40 -43.634016 10.4728 BFGS: 322 18:14:40 -44.097107 14.2694 BFGS: 323 18:14:40 -44.394620 16.5614 BFGS: 324 18:14:40 -44.584722 17.6008 BFGS: 325 18:14:40 -44.739006 18.2998 BFGS: 326 18:14:41 -44.875569 18.6342 BFGS: 327 18:14:41 -45.010617 18.9553 BFGS: 328 18:14:41 -45.145328 19.0437 BFGS: 329 18:14:41 -45.284621 19.1773 BFGS: 330 18:14:41 -45.428284 19.1485 BFGS: 331 18:14:41 -45.576982 19.1230 BFGS: 332 18:14:41 -45.732551 18.9661 BFGS: 333 18:14:41 -45.890263 18.9272 BFGS: 334 18:14:41 -46.048279 18.9504 BFGS: 335 18:14:41 -46.207806 18.9429 BFGS: 336 18:14:41 -46.369929 18.9148 BFGS: 337 18:14:41 -46.533258 18.8664 BFGS: 338 18:14:41 -46.698320 18.7965 BFGS: 339 18:14:41 -46.864207 18.6996 BFGS: 340 18:14:41 -47.031512 18.5647 BFGS: 341 18:14:41 -47.199184 18.4047 BFGS: 342 18:14:41 -47.357353 18.2206 BFGS: 343 18:14:41 -47.533238 18.0477 BFGS: 344 18:14:41 -47.715318 17.6165 BFGS: 345 18:14:41 -47.901350 17.2575 BFGS: 346 18:14:42 -48.089220 16.6444 BFGS: 347 18:14:42 -48.274521 16.1170 BFGS: 348 18:14:42 -48.459315 15.3771 BFGS: 349 18:14:42 -48.638178 14.7228 BFGS: 350 18:14:42 -48.815105 13.8956 BFGS: 351 18:14:42 -48.984722 13.1301 BFGS: 352 18:14:42 -49.150524 12.2325 BFGS: 353 18:14:42 -49.307940 11.3797 BFGS: 354 18:14:42 -49.459609 10.4311 BFGS: 355 18:14:42 -49.601903 9.5197 BFGS: 356 18:14:42 -49.736827 8.5466 BFGS: 357 18:14:42 -49.861622 7.6121 BFGS: 358 18:14:42 -49.978131 6.6550 BFGS: 359 18:14:42 -50.084457 5.7443 BFGS: 360 18:14:42 -50.182801 5.4423 BFGS: 361 18:14:42 -50.272147 5.1737 BFGS: 362 18:14:42 -50.355135 4.9385 BFGS: 363 18:14:42 -50.431583 4.7279 BFGS: 364 18:14:42 -50.504716 4.5662 BFGS: 365 18:14:42 -50.574970 4.4139 BFGS: 366 18:14:42 -50.645708 4.3103 BFGS: 367 18:14:42 -50.716902 4.1966 BFGS: 368 18:14:42 -50.790300 4.1265 BFGS: 369 18:14:42 -50.865032 4.0441 BFGS: 370 18:14:42 -50.942421 3.9975 BFGS: 371 18:14:42 -51.021786 3.9385 BFGS: 372 18:14:42 -51.103871 3.9020 BFGS: 373 18:14:43 -51.188133 3.8545 BFGS: 374 18:14:43 -51.274952 3.8193 BFGS: 375 18:14:43 -51.363787 3.7743 BFGS: 376 18:14:43 -51.454764 3.7344 BFGS: 377 18:14:43 -51.547422 3.6861 BFGS: 378 18:14:43 -51.641728 3.6381 BFGS: 379 18:14:43 -51.737318 3.5833 BFGS: 380 18:14:43 -51.834023 3.5257 BFGS: 381 18:14:43 -51.930994 3.4640 BFGS: 382 18:14:43 -52.029836 3.5090 BFGS: 383 18:14:43 -52.132294 3.5666 BFGS: 384 18:14:43 -52.240071 3.6144 BFGS: 385 18:14:43 -52.352907 3.6729 BFGS: 386 18:14:43 -52.469133 3.7252 BFGS: 387 18:14:43 -52.587785 3.7915 BFGS: 388 18:14:43 -52.709976 3.9388 BFGS: 389 18:14:43 -52.840747 4.0673 BFGS: 390 18:14:43 -52.985109 4.1544 BFGS: 391 18:14:43 -53.146827 4.2170 BFGS: 392 18:14:43 -53.326396 4.2825 BFGS: 393 18:14:43 -53.511692 4.3803 BFGS: 394 18:14:43 -53.701096 4.4700 BFGS: 395 18:14:43 -53.888921 4.5708 BFGS: 396 18:14:43 -54.087307 4.6338 BFGS: 397 18:14:43 -54.286896 4.6715 BFGS: 398 18:14:43 -54.484017 4.6886 BFGS: 399 18:14:43 -54.677459 4.6806 BFGS: 400 18:14:43 -54.867331 4.6515 BFGS: 401 18:14:43 -55.053689 4.6031 BFGS: 402 18:14:43 -55.236662 4.5382 BFGS: 403 18:14:43 -55.416178 4.4583 BFGS: 404 18:14:43 -55.592104 4.3649 BFGS: 405 18:14:43 -55.764212 4.2589 BFGS: 406 18:14:43 -55.932217 4.1409 BFGS: 407 18:14:43 -56.095729 4.0109 BFGS: 408 18:14:43 -56.254223 3.8685 BFGS: 409 18:14:44 -56.407111 3.7138 BFGS: 410 18:14:44 -56.553812 3.5467 BFGS: 411 18:14:44 -56.693773 3.3673 BFGS: 412 18:14:44 -56.826472 3.1759 BFGS: 413 18:14:44 -56.951420 2.9726 BFGS: 414 18:14:44 -57.068149 2.7574 BFGS: 415 18:14:44 -57.176223 2.5305 BFGS: 416 18:14:44 -57.275238 2.2914 BFGS: 417 18:14:44 -57.364835 2.1079 BFGS: 418 18:14:44 -57.458042 2.6891 BFGS: 419 18:14:44 -57.691870 2.0061 BFGS: 420 18:14:44 -57.730191 1.5743 BFGS: 421 18:14:44 -57.736813 1.6848 BFGS: 422 18:14:44 -57.770961 1.1964 BFGS: 423 18:14:44 -57.794377 1.3872 BFGS: 424 18:14:44 -57.810933 1.5796 BFGS: 425 18:14:44 -57.825040 1.5732 BFGS: 426 18:14:44 -57.845203 1.4900 BFGS: 427 18:14:44 -57.882025 1.3593 BFGS: 428 18:14:44 -57.929694 1.3205 BFGS: 429 18:14:44 -57.977538 1.1134 BFGS: 430 18:14:44 -58.015879 1.3194 BFGS: 431 18:14:44 -58.042270 1.9145 BFGS: 432 18:14:44 -58.063150 2.1778 BFGS: 433 18:14:44 -58.088286 2.1049 BFGS: 434 18:14:44 -58.119444 1.7873 BFGS: 435 18:14:44 -58.142650 0.6009 BFGS: 436 18:14:44 -58.164874 1.4480 BFGS: 437 18:14:44 -58.202581 0.9211 BFGS: 438 18:14:44 -58.220026 0.5734 BFGS: 439 18:14:44 -58.228127 0.5114 BFGS: 440 18:14:44 -58.232931 0.5276 BFGS: 441 18:14:44 -58.239256 0.5400 BFGS: 442 18:14:44 -58.254961 0.5554 BFGS: 443 18:14:44 -58.268017 0.6885 BFGS: 444 18:14:44 -58.280450 0.8345 BFGS: 445 18:14:44 -58.292452 0.9347 BFGS: 446 18:14:44 -58.303806 0.9882 BFGS: 447 18:14:44 -58.314206 0.9924 BFGS: 448 18:14:44 -58.323377 0.9416 BFGS: 449 18:14:44 -58.331287 0.8229 BFGS: 450 18:14:44 -58.338728 0.6424 BFGS: 451 18:14:44 -58.348302 0.6348 BFGS: 452 18:14:44 -58.364603 0.6220 BFGS: 453 18:14:44 -58.384503 0.6385 BFGS: 454 18:14:44 -58.409498 0.6777 BFGS: 455 18:14:44 -58.443935 0.7909 BFGS: 456 18:14:44 -58.489944 1.0308 BFGS: 457 18:14:44 -58.539987 0.9207 BFGS: 458 18:14:44 -58.566256 0.5652 BFGS: 459 18:14:44 -58.580928 0.3747 BFGS: 460 18:14:44 -58.583091 0.3289 BFGS: 461 18:14:45 -58.583612 0.3062 BFGS: 462 18:14:45 -58.583850 0.3072 BFGS: 463 18:14:45 -58.583971 0.3024 BFGS: 464 18:14:45 -58.584048 0.3000 BFGS: 465 18:14:45 -58.584117 0.2977 BFGS: 466 18:14:45 -58.584253 0.2971 BFGS: 467 18:14:45 -58.584528 0.3069 BFGS: 468 18:14:45 -58.585190 0.3265 BFGS: 469 18:14:45 -58.586726 0.3501 BFGS: 470 18:14:45 -58.590264 0.4004 BFGS: 471 18:14:45 -58.598107 0.3916 BFGS: 472 18:14:45 -58.619291 0.5518 BFGS: 473 18:14:45 -58.645175 1.0824 BFGS: 474 18:14:45 -58.666889 0.8926 BFGS: 475 18:14:45 -58.678124 0.8619 BFGS: 476 18:14:45 -58.683557 0.9223 BFGS: 477 18:14:45 -58.685247 0.9617 BFGS: 478 18:14:45 -58.688003 1.0112 BFGS: 479 18:14:45 -58.692706 1.0553 BFGS: 480 18:14:45 -58.699722 1.0752 BFGS: 481 18:14:45 -58.705696 1.0552 BFGS: 482 18:14:45 -58.710572 1.0096 BFGS: 483 18:14:45 -58.712627 0.9667 BFGS: 484 18:14:45 -58.712999 0.9619 BFGS: 485 18:14:45 -58.713228 0.9659 BFGS: 486 18:14:45 -58.713325 0.9726 BFGS: 487 18:14:45 -58.713379 0.9833 BFGS: 488 18:14:45 -58.713389 0.9859 BFGS: 489 18:14:45 -58.713402 0.9910 BFGS: 490 18:14:45 -58.713408 0.9918 BFGS: 491 18:14:45 -58.713439 0.9944 BFGS: 492 18:14:45 -58.713500 0.9970 BFGS: 493 18:14:45 -58.713676 1.0012 BFGS: 494 18:14:46 -58.714118 1.0073 BFGS: 495 18:14:46 -58.715295 1.0172 BFGS: 496 18:14:46 -58.718358 1.0335 BFGS: 497 18:14:46 -58.726421 1.0616 BFGS: 498 18:14:46 -58.747789 1.1124 BFGS: 499 18:14:46 -58.412727 7.1099 BFGS: 500 18:14:46 -58.835495 1.6673 BFGS: 501 18:14:46 -58.902174 1.6182 BFGS: 502 18:14:46 -59.013469 1.5444 BFGS: 503 18:14:46 -59.123464 1.4060 BFGS: 504 18:14:46 -59.221167 1.2647 BFGS: 505 18:14:46 -59.307000 1.1229 BFGS: 506 18:14:46 -59.380833 0.9838 BFGS: 507 18:14:46 -59.443376 0.8477 BFGS: 508 18:14:46 -59.494813 0.7152 BFGS: 509 18:14:46 -59.535464 0.5863 BFGS: 510 18:14:46 -59.566046 0.4615 BFGS: 511 18:14:46 -59.587000 0.3568 BFGS: 512 18:14:46 -59.598951 0.2690 BFGS: 513 18:14:46 -59.603884 0.2924 BFGS: 514 18:14:46 -59.605634 0.2584 BFGS: 515 18:14:46 -59.608403 0.2256 BFGS: 516 18:14:46 -59.609024 0.2407 BFGS: 517 18:14:46 -59.609219 0.2379 BFGS: 518 18:14:46 -59.609266 0.2465 BFGS: 519 18:14:46 -59.609289 0.2450 BFGS: 520 18:14:46 -59.609302 0.2452 BFGS: 521 18:14:46 -59.609308 0.2463 BFGS: 522 18:14:46 -59.609312 0.2491 BFGS: 523 18:14:46 -59.609313 0.2499 BFGS: 524 18:14:46 -59.609318 0.2521 BFGS: 525 18:14:46 -59.609327 0.2539 BFGS: 526 18:14:46 -59.609353 0.2568 BFGS: 527 18:14:46 -59.609415 0.2607 BFGS: 528 18:14:46 -59.609583 0.2666 BFGS: 529 18:14:46 -59.610016 0.2754 BFGS: 530 18:14:47 -59.611155 0.2887 BFGS: 531 18:14:47 -59.614144 0.3093 BFGS: 532 18:14:47 -59.622028 0.3400 BFGS: 533 18:14:47 -59.640285 0.3721 BFGS: 534 18:14:47 -59.633732 1.9740 BFGS: 535 18:14:47 -59.675439 0.3733 BFGS: 536 18:14:47 -59.693948 0.3103 BFGS: 537 18:14:47 -59.708313 0.2412 BFGS: 538 18:14:47 -59.720172 0.3088 BFGS: 539 18:14:47 -59.729905 0.2171 BFGS: 540 18:14:47 -59.731382 0.5105 BFGS: 541 18:14:47 -59.733347 0.0974 BFGS: 542 18:14:47 -59.733519 0.0051 BFGS: 543 18:14:47 -59.733530 0.0038 BFGS: 544 18:14:47 -59.733531 0.0013 BFGS: 545 18:14:47 -59.733531 0.0002 BFGS: 546 18:14:47 -59.733531 0.0001 BFGS: 547 18:14:47 -59.733531 0.0000 BFGS: 548 18:14:47 -59.733531 0.0000 BFGS: 549 18:14:47 -59.733531 0.0000 BFGS: 550 18:14:47 -59.733531 0.0000 BFGS: 551 18:14:47 -59.733531 0.0000 BFGS: 552 18:14:47 -59.733531 0.0000 BFGS: 553 18:14:47 -59.733531 0.0000 Minimization converged after 553 steps. Maximum force component: 3.822773696551818e-09 eV/Angstrom Maximum stress component: 3.77436805053839e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.14649480e-34 2.45004336e-32 2.50000000e-01] [4.96834442e-34 3.76929748e-32 7.50000000e-01] [0.00000000e+00 0.00000000e+00 8.10884222e-65] [5.97547418e-33 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.50329650e-02] [5.00000000e-01 5.00000000e-01 9.24967035e-01] [5.00000000e-01 5.00000000e-01 5.75032965e-01] [5.00000000e-01 5.00000000e-01 4.24967035e-01] [0.00000000e+00 5.00000000e-01 4.98185518e-01] [5.00000000e-01 0.00000000e+00 5.01814482e-01] [0.00000000e+00 5.00000000e-01 9.98185518e-01] [5.00000000e-01 4.12266912e-34 1.81448158e-03] [0.00000000e+00 5.00000000e-01 2.12012025e-01] [5.00000000e-01 0.00000000e+00 7.87987975e-01] [2.40403582e-33 5.00000000e-01 7.12012025e-01] [5.00000000e-01 0.00000000e+00 2.87987975e-01] [3.73915378e-01 3.73915378e-01 2.50000000e-01] [6.26084622e-01 6.26084622e-01 2.50000000e-01] [3.73915378e-01 6.26084622e-01 7.50000000e-01] [6.26084622e-01 3.73915378e-01 7.50000000e-01] [2.44516736e-01 1.27679361e-01 1.59140849e-01] [7.55483264e-01 8.72320639e-01 1.59140849e-01] [1.27679361e-01 7.55483264e-01 8.40859151e-01] [8.72320639e-01 2.44516736e-01 8.40859151e-01] [2.44516736e-01 8.72320639e-01 6.59140849e-01] [7.55483264e-01 1.27679361e-01 6.59140849e-01] [1.27679361e-01 2.44516736e-01 3.40859151e-01] [8.72320639e-01 7.55483264e-01 3.40859151e-01] [3.86802918e-01 7.84398732e-01 1.71982801e-01] [6.13197082e-01 2.15601268e-01 1.71982801e-01] [7.84398732e-01 6.13197082e-01 8.28017199e-01] [2.15601268e-01 3.86802918e-01 8.28017199e-01] [3.86802918e-01 2.15601268e-01 6.71982801e-01] [6.13197082e-01 7.84398732e-01 6.71982801e-01] [7.84398732e-01 3.86802918e-01 3.28017199e-01] [2.15601268e-01 6.13197082e-01 3.28017199e-01] [3.74745522e-01 1.30094436e-01 8.94972252e-01] [6.25254478e-01 8.69905564e-01 8.94972252e-01] [1.30094436e-01 6.25254478e-01 1.05027748e-01] [8.69905564e-01 3.74745522e-01 1.05027748e-01] [3.74745522e-01 8.69905564e-01 3.94972252e-01] [6.25254478e-01 1.30094436e-01 3.94972252e-01] [1.30094436e-01 3.74745522e-01 6.05027748e-01] [8.69905564e-01 6.25254478e-01 6.05027748e-01]] cellpar = Cell([[6.540185120117679, 3.5419402569038195e-35, 5.969469426868477e-35], [-2.6136402470949707e-35, 6.540185120117678, -1.0799178238651925e-16], [2.802584875704522e-34, -3.6252379559625556e-16, 22.48346876017361]]) forces = [[ 5.15929635e-30 -2.57964818e-30 4.43408238e-30] [ 1.37090810e-65 -5.15929635e-30 -5.54260297e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.06140055e-32 4.36577843e-67 7.35793915e-67] [ 1.68018558e-44 -2.17337666e-26 1.34791279e-09] [ 5.15929635e-30 2.17440851e-26 -1.34791279e-09] [-1.28982409e-30 -2.17337666e-26 1.34791279e-09] [-5.15929635e-30 2.17363462e-26 -1.34791279e-09] [-1.28982409e-30 7.92230099e-27 -4.91310492e-10] [ 6.12423007e-45 -7.92189792e-27 4.91310492e-10] [ 2.57964818e-30 7.92189792e-27 -4.91310492e-10] [-3.22456022e-31 -7.92189792e-27 4.91310492e-10] [-6.44912044e-31 2.89378757e-26 -1.79370661e-09] [-4.12743708e-29 -2.89269122e-26 1.79370661e-09] [-2.23587164e-44 2.89630273e-26 -1.79370661e-09] [ 1.80575372e-29 -2.89269122e-26 1.79370661e-09] [ 3.95202149e-10 3.95202149e-10 -6.47238374e-27] [-3.95202149e-10 -3.95202149e-10 6.57880172e-27] [ 3.95202149e-10 -3.95202149e-10 6.52559273e-27] [-3.95202149e-10 3.95202149e-10 -6.56106539e-27] [-9.87230169e-10 -5.48098238e-11 -1.19594132e-09] [ 9.87230169e-10 5.48098238e-11 -1.19594132e-09] [-5.48098238e-11 9.87230169e-10 1.19594132e-09] [ 5.48098238e-11 -9.87230169e-10 1.19594132e-09] [-9.87230169e-10 5.48098238e-11 -1.19594132e-09] [ 9.87230169e-10 -5.48098238e-11 -1.19594132e-09] [-5.48098238e-11 -9.87230169e-10 1.19594132e-09] [ 5.48098238e-11 9.87230169e-10 1.19594132e-09] [ 8.45335485e-10 -9.47305253e-10 -7.07650164e-10] [-8.45335485e-10 9.47305253e-10 -7.07650164e-10] [-9.47305253e-10 -8.45335485e-10 7.07650164e-10] [ 9.47305253e-10 8.45335485e-10 7.07650164e-10] [ 8.45335485e-10 9.47305253e-10 -7.07650164e-10] [-8.45335485e-10 -9.47305253e-10 -7.07650164e-10] [-9.47305253e-10 8.45335485e-10 7.07650164e-10] [ 9.47305253e-10 -8.45335485e-10 7.07650164e-10] [ 1.15923550e-09 -3.82277370e-09 6.52188478e-10] [-1.15923550e-09 3.82277370e-09 6.52188478e-10] [-3.82277370e-09 -1.15923550e-09 -6.52188478e-10] [ 3.82277370e-09 1.15923550e-09 -6.52188478e-10] [ 1.15923550e-09 3.82277370e-09 6.52188478e-10] [-1.15923550e-09 -3.82277370e-09 6.52188478e-10] [-3.82277370e-09 1.15923550e-09 -6.52188478e-10] [ 3.82277370e-09 -1.15923550e-09 -6.52188478e-10]] stress = [-3.77436805e-11 -3.77436805e-11 -1.12188453e-11 4.21699551e-27 4.29177617e-32 -4.76482872e-48] energy per atom = -1.357580247359139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0