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 18:13:23 219.092082 15.750006 BFGS: 1 18:13:24 212.226993 15.295549 BFGS: 2 18:13:24 205.953139 14.264685 BFGS: 3 18:13:24 201.138154 13.572180 BFGS: 4 18:13:24 197.052396 12.884272 BFGS: 5 18:13:24 193.645619 12.443956 BFGS: 6 18:13:24 190.560158 12.100068 BFGS: 7 18:13:24 187.658266 11.810824 BFGS: 8 18:13:24 184.864821 11.612953 BFGS: 9 18:13:24 182.130723 11.589488 BFGS: 10 18:13:24 179.421484 11.558523 BFGS: 11 18:13:24 176.713776 11.523188 BFGS: 12 18:13:24 174.001672 11.487697 BFGS: 13 18:13:24 171.280651 11.451721 BFGS: 14 18:13:24 168.686090 11.483056 BFGS: 15 18:13:24 165.921428 11.382412 BFGS: 16 18:13:24 163.607967 11.175908 BFGS: 17 18:13:24 161.358838 10.949392 BFGS: 18 18:13:24 159.064193 10.676960 BFGS: 19 18:13:24 156.332167 10.315225 BFGS: 20 18:13:24 153.703634 10.355227 BFGS: 21 18:13:24 151.219670 10.634937 BFGS: 22 18:13:24 148.811673 10.831735 BFGS: 23 18:13:25 146.492231 10.913111 BFGS: 24 18:13:25 144.325550 10.782216 BFGS: 25 18:13:25 142.110933 10.642675 BFGS: 26 18:13:25 139.829008 10.531700 BFGS: 27 18:13:25 137.556804 10.088965 BFGS: 28 18:13:25 135.279662 10.254176 BFGS: 29 18:13:25 133.090383 10.600743 BFGS: 30 18:13:25 130.913836 10.867557 BFGS: 31 18:13:25 128.762094 11.084666 BFGS: 32 18:13:25 126.605884 11.264603 BFGS: 33 18:13:25 124.452423 11.456085 BFGS: 34 18:13:25 122.297854 11.711233 BFGS: 35 18:13:25 120.159991 12.092196 BFGS: 36 18:13:25 117.973045 12.560363 BFGS: 37 18:13:25 115.727151 13.438458 BFGS: 38 18:13:25 113.890634 13.393295 BFGS: 39 18:13:25 111.980874 13.440473 BFGS: 40 18:13:25 110.053967 13.611893 BFGS: 41 18:13:25 107.638605 14.547099 BFGS: 42 18:13:25 105.890611 14.635358 BFGS: 43 18:13:25 104.366033 14.619287 BFGS: 44 18:13:25 102.904531 14.718854 BFGS: 45 18:13:25 101.542971 14.786998 BFGS: 46 18:13:26 100.245686 14.883926 BFGS: 47 18:13:26 98.997306 14.986182 BFGS: 48 18:13:26 97.787194 15.087965 BFGS: 49 18:13:26 96.599123 15.183115 BFGS: 50 18:13:26 95.342867 15.508235 BFGS: 51 18:13:26 94.052648 15.985136 BFGS: 52 18:13:26 92.659839 16.473497 BFGS: 53 18:13:26 91.122112 16.823368 BFGS: 54 18:13:26 89.424005 16.886569 BFGS: 55 18:13:26 87.693208 16.457950 BFGS: 56 18:13:26 86.018626 15.593000 BFGS: 57 18:13:26 84.419179 14.340732 BFGS: 58 18:13:26 82.838626 12.893770 BFGS: 59 18:13:26 81.275373 11.313783 BFGS: 60 18:13:26 79.737111 9.758380 BFGS: 61 18:13:26 78.233485 8.247279 BFGS: 62 18:13:27 76.767971 6.909789 BFGS: 63 18:13:27 75.349474 6.639545 BFGS: 64 18:13:27 73.976826 6.500193 BFGS: 65 18:13:27 72.658693 6.376361 BFGS: 66 18:13:27 71.388928 6.569271 BFGS: 67 18:13:27 70.171059 6.753156 BFGS: 68 18:13:27 68.995987 6.935011 BFGS: 69 18:13:27 67.851831 7.218397 BFGS: 70 18:13:27 66.744499 7.451226 BFGS: 71 18:13:27 65.639821 7.745693 BFGS: 72 18:13:27 64.573005 8.360154 BFGS: 73 18:13:28 63.440770 8.783429 BFGS: 74 18:13:28 62.266635 9.080645 BFGS: 75 18:13:28 61.082542 9.326681 BFGS: 76 18:13:28 59.891107 9.513172 BFGS: 77 18:13:28 58.711212 9.608190 BFGS: 78 18:13:28 57.668442 9.560812 BFGS: 79 18:13:28 56.655245 9.215782 BFGS: 80 18:13:28 55.367960 8.722515 BFGS: 81 18:13:28 53.531587 8.610576 BFGS: 82 18:13:28 51.941490 9.022688 BFGS: 83 18:13:28 50.759338 9.388826 BFGS: 84 18:13:28 49.732412 9.898356 BFGS: 85 18:13:28 47.881161 11.352375 BFGS: 86 18:13:28 46.626585 11.993337 BFGS: 87 18:13:28 45.595879 12.366616 BFGS: 88 18:13:28 44.611321 12.698747 BFGS: 89 18:13:29 43.622346 13.005297 BFGS: 90 18:13:29 42.623714 13.267998 BFGS: 91 18:13:29 41.620528 13.466551 BFGS: 92 18:13:29 40.621354 13.586733 BFGS: 93 18:13:29 39.529410 13.681998 BFGS: 94 18:13:29 38.199602 13.581392 BFGS: 95 18:13:29 36.964666 13.818248 BFGS: 96 18:13:29 35.929255 13.967333 BFGS: 97 18:13:29 34.905879 14.410773 BFGS: 98 18:13:29 33.869161 14.814929 BFGS: 99 18:13:29 32.721008 15.316630 BFGS: 100 18:13:29 31.290281 15.869270 BFGS: 101 18:13:29 29.234597 16.260863 BFGS: 102 18:13:30 25.690277 15.485309 BFGS: 103 18:13:30 20.815299 13.224147 BFGS: 104 18:13:30 16.420722 15.560342 BFGS: 105 18:13:30 12.920304 16.093421 BFGS: 106 18:13:30 10.057492 15.343313 BFGS: 107 18:13:30 7.681459 14.271459 BFGS: 108 18:13:30 5.472592 13.031633 BFGS: 109 18:13:30 3.365154 11.639044 BFGS: 110 18:13:30 1.374449 10.156996 BFGS: 111 18:13:30 -0.475279 8.662796 BFGS: 112 18:13:30 -2.106553 7.465146 BFGS: 113 18:13:30 -3.611329 6.373352 BFGS: 114 18:13:30 -4.959084 7.186828 BFGS: 115 18:13:30 -6.238319 7.639097 BFGS: 116 18:13:30 -7.440256 7.449725 BFGS: 117 18:13:30 -8.468490 8.136639 BFGS: 118 18:13:30 -9.419511 8.751855 BFGS: 119 18:13:30 -10.320232 9.115605 BFGS: 120 18:13:30 -11.185759 9.300644 BFGS: 121 18:13:30 -12.028062 9.218605 BFGS: 122 18:13:30 -12.832977 8.851496 BFGS: 123 18:13:30 -13.598264 8.110268 BFGS: 124 18:13:30 -14.343035 7.339631 BFGS: 125 18:13:31 -15.043488 7.575019 BFGS: 126 18:13:31 -15.678669 7.798512 BFGS: 127 18:13:31 -16.263826 8.021187 BFGS: 128 18:13:31 -16.803074 8.479385 BFGS: 129 18:13:31 -17.327015 8.956661 BFGS: 130 18:13:31 -17.866085 9.366406 BFGS: 131 18:13:31 -18.417801 9.767540 BFGS: 132 18:13:31 -18.996092 10.360481 BFGS: 133 18:13:31 -19.601917 10.784855 BFGS: 134 18:13:31 -20.225831 11.041194 BFGS: 135 18:13:31 -20.925308 11.089610 BFGS: 136 18:13:31 -21.745110 11.236528 BFGS: 137 18:13:31 -22.682023 11.307024 BFGS: 138 18:13:31 -23.915269 10.798623 BFGS: 139 18:13:31 -25.259304 10.006566 BFGS: 140 18:13:31 -26.262647 9.254022 BFGS: 141 18:13:31 -27.106195 9.042994 BFGS: 142 18:13:31 -27.849105 8.671782 BFGS: 143 18:13:31 -28.517806 7.996877 BFGS: 144 18:13:31 -29.089304 7.059648 BFGS: 145 18:13:31 -29.602356 6.112376 BFGS: 146 18:13:31 -30.084441 5.760425 BFGS: 147 18:13:31 -30.499227 5.044125 BFGS: 148 18:13:31 -30.872484 3.958976 BFGS: 149 18:13:31 -31.077258 3.519526 BFGS: 150 18:13:31 -31.257071 3.315138 BFGS: 151 18:13:31 -31.365886 3.305722 BFGS: 152 18:13:32 -31.468470 3.225184 BFGS: 153 18:13:32 -31.580246 3.256582 BFGS: 154 18:13:32 -31.799693 3.575667 BFGS: 155 18:13:32 -31.863409 3.703025 BFGS: 156 18:13:32 -31.987649 3.968194 BFGS: 157 18:13:32 -32.034338 3.993586 BFGS: 158 18:13:32 -32.094423 3.989194 BFGS: 159 18:13:32 -32.131768 3.982231 BFGS: 160 18:13:32 -32.165203 3.997107 BFGS: 161 18:13:32 -32.186915 4.032316 BFGS: 162 18:13:32 -32.223696 4.133825 BFGS: 163 18:13:32 -32.254179 4.182419 BFGS: 164 18:13:32 -32.296064 4.174601 BFGS: 165 18:13:32 -32.319891 4.081733 BFGS: 166 18:13:32 -32.345253 3.887458 BFGS: 167 18:13:32 -32.358428 3.769881 BFGS: 168 18:13:32 -32.370102 3.669407 BFGS: 169 18:13:32 -32.378509 3.626478 BFGS: 170 18:13:32 -32.385333 3.622192 BFGS: 171 18:13:32 -32.388533 3.640862 BFGS: 172 18:13:32 -32.390935 3.672693 BFGS: 173 18:13:32 -32.391702 3.677962 BFGS: 174 18:13:32 -32.396687 3.700643 BFGS: 175 18:13:32 -32.403961 3.709590 BFGS: 176 18:13:32 -32.423760 3.697011 BFGS: 177 18:13:33 -32.456488 3.626650 BFGS: 178 18:13:33 -32.491902 3.511248 BFGS: 179 18:13:33 -32.509333 3.416649 BFGS: 180 18:13:33 -32.514115 3.385530 BFGS: 181 18:13:33 -32.515095 3.390449 BFGS: 182 18:13:33 -32.515492 3.395253 BFGS: 183 18:13:33 -32.515660 3.399706 BFGS: 184 18:13:33 -32.515730 3.401797 BFGS: 185 18:13:33 -32.515776 3.404392 BFGS: 186 18:13:33 -32.515788 3.404876 BFGS: 187 18:13:33 -32.516716 3.412755 BFGS: 188 18:13:33 -32.521325 3.430311 BFGS: 189 18:13:33 -32.529113 3.427070 BFGS: 190 18:13:33 -32.545044 3.370305 BFGS: 191 18:13:33 -32.560977 3.249921 BFGS: 192 18:13:33 -32.568551 3.139010 BFGS: 193 18:13:33 -32.569867 3.110466 BFGS: 194 18:13:33 -32.570244 3.107139 BFGS: 195 18:13:33 -32.570435 3.107382 BFGS: 196 18:13:33 -32.570494 3.108129 BFGS: 197 18:13:33 -32.570574 3.109705 BFGS: 198 18:13:33 -32.570614 3.109907 BFGS: 199 18:13:33 -32.570838 3.110135 BFGS: 200 18:13:33 -32.571273 3.109952 BFGS: 201 18:13:33 -32.572552 3.109103 BFGS: 202 18:13:33 -32.575763 3.106859 BFGS: 203 18:13:34 -32.584394 3.101211 BFGS: 204 18:13:34 -32.607087 3.295855 BFGS: 205 18:13:34 -32.667981 3.654208 BFGS: 206 18:13:34 -32.821639 4.060265 BFGS: 207 18:13:34 -32.980891 4.139709 BFGS: 208 18:13:34 -33.160047 4.102752 BFGS: 209 18:13:34 -33.353952 3.964555 BFGS: 210 18:13:34 -33.569030 3.695481 BFGS: 211 18:13:34 -33.780964 3.413422 BFGS: 212 18:13:34 -33.982371 3.181282 BFGS: 213 18:13:34 -34.164714 2.940442 BFGS: 214 18:13:34 -34.331469 2.697288 BFGS: 215 18:13:34 -34.486298 2.519946 BFGS: 216 18:13:34 -34.630867 2.411055 BFGS: 217 18:13:34 -34.768857 2.372321 BFGS: 218 18:13:34 -34.901600 2.452789 BFGS: 219 18:13:34 -35.057038 2.474194 BFGS: 220 18:13:34 -35.228172 2.536196 BFGS: 221 18:13:34 -35.419296 2.584768 BFGS: 222 18:13:34 -35.632014 2.674760 BFGS: 223 18:13:34 -35.872984 2.779871 BFGS: 224 18:13:34 -36.154918 2.951247 BFGS: 225 18:13:34 -36.461217 2.873938 BFGS: 226 18:13:34 -36.658741 2.609751 BFGS: 227 18:13:34 -36.811458 2.399719 BFGS: 228 18:13:34 -36.932905 2.139052 BFGS: 229 18:13:34 -37.037924 1.991038 BFGS: 230 18:13:35 -37.129747 1.810389 BFGS: 231 18:13:35 -37.211569 1.776862 BFGS: 232 18:13:35 -37.286419 1.886840 BFGS: 233 18:13:35 -37.354321 1.952133 BFGS: 234 18:13:35 -37.417516 2.000200 BFGS: 235 18:13:35 -37.475133 2.010494 BFGS: 236 18:13:35 -37.528816 2.010919 BFGS: 237 18:13:35 -37.577455 1.980186 BFGS: 238 18:13:35 -37.622284 1.945266 BFGS: 239 18:13:35 -37.662180 1.884788 BFGS: 240 18:13:35 -37.698124 1.824962 BFGS: 241 18:13:35 -37.729131 1.743838 BFGS: 242 18:13:35 -37.756103 1.668374 BFGS: 243 18:13:35 -37.778541 1.574400 BFGS: 244 18:13:35 -37.797864 1.443566 BFGS: 245 18:13:35 -37.814687 1.286057 BFGS: 246 18:13:35 -37.830547 1.226114 BFGS: 247 18:13:35 -37.846475 1.221404 BFGS: 248 18:13:35 -37.862504 1.218310 BFGS: 249 18:13:35 -37.879236 1.223712 BFGS: 250 18:13:35 -37.897543 1.236618 BFGS: 251 18:13:35 -37.918598 1.258519 BFGS: 252 18:13:35 -37.943699 1.286954 BFGS: 253 18:13:35 -37.974109 1.321230 BFGS: 254 18:13:35 -38.010407 1.357253 BFGS: 255 18:13:35 -38.048868 1.370283 BFGS: 256 18:13:35 -38.075561 1.332970 BFGS: 257 18:13:36 -38.116601 1.356532 BFGS: 258 18:13:36 -38.156719 1.377643 BFGS: 259 18:13:36 -38.193873 1.446205 BFGS: 260 18:13:36 -38.231593 1.510036 BFGS: 261 18:13:36 -38.240215 2.483521 BFGS: 262 18:13:36 -38.258964 1.492852 BFGS: 263 18:13:36 -38.267926 1.596382 BFGS: 264 18:13:36 -38.299408 1.928156 BFGS: 265 18:13:36 -38.325366 1.571718 BFGS: 266 18:13:36 -38.340647 1.439251 BFGS: 267 18:13:36 -38.354448 1.586745 BFGS: 268 18:13:36 -38.361722 1.571691 BFGS: 269 18:13:36 -38.383408 1.536400 BFGS: 270 18:13:36 -38.403952 1.472260 BFGS: 271 18:13:36 -38.434969 1.957352 BFGS: 272 18:13:36 -38.466707 2.273322 BFGS: 273 18:13:36 -38.496515 2.315149 BFGS: 274 18:13:36 -38.517841 1.920817 BFGS: 275 18:13:36 -38.527932 1.840783 BFGS: 276 18:13:36 -38.532182 1.882702 BFGS: 277 18:13:36 -38.536770 2.038833 BFGS: 278 18:13:36 -38.539714 2.128183 BFGS: 279 18:13:36 -38.543555 2.250083 BFGS: 280 18:13:36 -38.545362 2.261889 BFGS: 281 18:13:36 -38.546397 2.214206 BFGS: 282 18:13:36 -38.546981 2.208395 BFGS: 283 18:13:36 -38.547306 2.204783 BFGS: 284 18:13:36 -38.547463 2.187172 BFGS: 285 18:13:36 -38.547545 2.184821 BFGS: 286 18:13:36 -38.547572 2.188329 BFGS: 287 18:13:37 -38.547602 2.197358 BFGS: 288 18:13:37 -38.547620 2.201762 BFGS: 289 18:13:37 -38.547700 2.212360 BFGS: 290 18:13:37 -38.547847 2.221564 BFGS: 291 18:13:37 -38.548240 2.230879 BFGS: 292 18:13:37 -38.549165 2.236043 BFGS: 293 18:13:37 -38.551505 2.231299 BFGS: 294 18:13:37 -38.557341 2.206422 BFGS: 295 18:13:37 -38.572106 2.142735 BFGS: 296 18:13:37 -38.609383 2.011828 BFGS: 297 18:13:37 -38.705322 1.791400 BFGS: 298 18:13:37 -38.853369 1.709773 BFGS: 299 18:13:37 -38.999325 1.753426 BFGS: 300 18:13:37 -39.148569 1.930054 BFGS: 301 18:13:37 -39.303326 2.075375 BFGS: 302 18:13:37 -39.463086 2.204730 BFGS: 303 18:13:37 -39.627124 2.324459 BFGS: 304 18:13:37 -39.794551 2.439958 BFGS: 305 18:13:37 -39.956888 2.883985 BFGS: 306 18:13:37 -40.106190 3.187205 BFGS: 307 18:13:37 -40.243847 3.205976 BFGS: 308 18:13:37 -40.372333 3.266132 BFGS: 309 18:13:37 -40.498866 3.271743 BFGS: 310 18:13:37 -40.618095 3.314669 BFGS: 311 18:13:37 -40.733160 3.331504 BFGS: 312 18:13:37 -40.841411 3.402048 BFGS: 313 18:13:37 -40.952710 3.418339 BFGS: 314 18:13:37 -41.087191 3.465234 BFGS: 315 18:13:37 -41.252109 3.383295 BFGS: 316 18:13:37 -41.457507 3.367641 BFGS: 317 18:13:38 -41.715101 3.612033 BFGS: 318 18:13:38 -42.050880 4.070285 BFGS: 319 18:13:38 -42.472088 4.521679 BFGS: 320 18:13:38 -43.068773 5.853212 BFGS: 321 18:13:38 -43.634016 10.472824 BFGS: 322 18:13:38 -44.097107 14.269434 BFGS: 323 18:13:38 -44.394620 16.561362 BFGS: 324 18:13:38 -44.584722 17.600777 BFGS: 325 18:13:38 -44.739006 18.299831 BFGS: 326 18:13:38 -44.875569 18.634211 BFGS: 327 18:13:38 -45.010617 18.955314 BFGS: 328 18:13:38 -45.145328 19.043740 BFGS: 329 18:13:38 -45.284621 19.177301 BFGS: 330 18:13:38 -45.428284 19.148493 BFGS: 331 18:13:38 -45.576982 19.122954 BFGS: 332 18:13:38 -45.732551 18.966146 BFGS: 333 18:13:38 -45.890263 18.927196 BFGS: 334 18:13:38 -46.048279 18.950434 BFGS: 335 18:13:38 -46.207806 18.942856 BFGS: 336 18:13:38 -46.369929 18.914841 BFGS: 337 18:13:38 -46.533258 18.866425 BFGS: 338 18:13:38 -46.698320 18.796483 BFGS: 339 18:13:38 -46.864207 18.699624 BFGS: 340 18:13:38 -47.031512 18.564732 BFGS: 341 18:13:38 -47.199184 18.404678 BFGS: 342 18:13:38 -47.357353 18.220559 BFGS: 343 18:13:38 -47.533238 18.047722 BFGS: 344 18:13:38 -47.715318 17.616483 BFGS: 345 18:13:38 -47.901350 17.257513 BFGS: 346 18:13:38 -48.089220 16.644376 BFGS: 347 18:13:39 -48.274521 16.117007 BFGS: 348 18:13:39 -48.459315 15.377140 BFGS: 349 18:13:39 -48.638178 14.722786 BFGS: 350 18:13:39 -48.815105 13.895579 BFGS: 351 18:13:39 -48.984722 13.130138 BFGS: 352 18:13:39 -49.150524 12.232520 BFGS: 353 18:13:39 -49.307940 11.379701 BFGS: 354 18:13:39 -49.459609 10.431110 BFGS: 355 18:13:39 -49.601903 9.519686 BFGS: 356 18:13:39 -49.736827 8.546643 BFGS: 357 18:13:39 -49.861622 7.612080 BFGS: 358 18:13:39 -49.978131 6.655007 BFGS: 359 18:13:39 -50.084457 5.744280 BFGS: 360 18:13:39 -50.182801 5.442298 BFGS: 361 18:13:39 -50.272147 5.173731 BFGS: 362 18:13:39 -50.355135 4.938461 BFGS: 363 18:13:39 -50.431583 4.727873 BFGS: 364 18:13:39 -50.504716 4.566229 BFGS: 365 18:13:39 -50.574970 4.413856 BFGS: 366 18:13:39 -50.645708 4.310330 BFGS: 367 18:13:39 -50.716902 4.196593 BFGS: 368 18:13:39 -50.790300 4.126532 BFGS: 369 18:13:39 -50.865032 4.044096 BFGS: 370 18:13:39 -50.942421 3.997484 BFGS: 371 18:13:39 -51.021786 3.938510 BFGS: 372 18:13:39 -51.103871 3.902048 BFGS: 373 18:13:39 -51.188133 3.854528 BFGS: 374 18:13:39 -51.274952 3.819269 BFGS: 375 18:13:39 -51.363787 3.774339 BFGS: 376 18:13:39 -51.454764 3.734374 BFGS: 377 18:13:40 -51.547422 3.686129 BFGS: 378 18:13:40 -51.641728 3.638137 BFGS: 379 18:13:40 -51.737318 3.583251 BFGS: 380 18:13:40 -51.834023 3.525734 BFGS: 381 18:13:40 -51.930994 3.463989 BFGS: 382 18:13:40 -52.029836 3.508955 BFGS: 383 18:13:40 -52.132294 3.566556 BFGS: 384 18:13:40 -52.240071 3.614427 BFGS: 385 18:13:40 -52.352907 3.672904 BFGS: 386 18:13:40 -52.469133 3.725196 BFGS: 387 18:13:40 -52.587785 3.791460 BFGS: 388 18:13:40 -52.709976 3.938843 BFGS: 389 18:13:40 -52.840747 4.067255 BFGS: 390 18:13:40 -52.985109 4.154416 BFGS: 391 18:13:40 -53.146827 4.217020 BFGS: 392 18:13:40 -53.326396 4.282497 BFGS: 393 18:13:40 -53.511692 4.380257 BFGS: 394 18:13:40 -53.701096 4.469953 BFGS: 395 18:13:40 -53.888921 4.570846 BFGS: 396 18:13:40 -54.087307 4.633809 BFGS: 397 18:13:40 -54.286896 4.671501 BFGS: 398 18:13:40 -54.484017 4.688559 BFGS: 399 18:13:40 -54.677459 4.680644 BFGS: 400 18:13:40 -54.867331 4.651455 BFGS: 401 18:13:40 -55.053689 4.603092 BFGS: 402 18:13:40 -55.236662 4.538202 BFGS: 403 18:13:40 -55.416178 4.458345 BFGS: 404 18:13:40 -55.592104 4.364927 BFGS: 405 18:13:40 -55.764212 4.258885 BFGS: 406 18:13:40 -55.932217 4.140881 BFGS: 407 18:13:40 -56.095729 4.010858 BFGS: 408 18:13:41 -56.254223 3.868539 BFGS: 409 18:13:41 -56.407111 3.713804 BFGS: 410 18:13:41 -56.553812 3.546688 BFGS: 411 18:13:41 -56.693773 3.367304 BFGS: 412 18:13:41 -56.826472 3.175878 BFGS: 413 18:13:41 -56.951420 2.972569 BFGS: 414 18:13:41 -57.068149 2.757441 BFGS: 415 18:13:41 -57.176223 2.530458 BFGS: 416 18:13:41 -57.275238 2.291365 BFGS: 417 18:13:41 -57.364835 2.107914 BFGS: 418 18:13:41 -57.458042 2.689143 BFGS: 419 18:13:41 -57.691870 2.006139 BFGS: 420 18:13:41 -57.730191 1.574282 BFGS: 421 18:13:41 -57.736813 1.684783 BFGS: 422 18:13:41 -57.770961 1.196415 BFGS: 423 18:13:41 -57.794377 1.387158 BFGS: 424 18:13:41 -57.810933 1.579565 BFGS: 425 18:13:41 -57.825040 1.573178 BFGS: 426 18:13:41 -57.845203 1.490036 BFGS: 427 18:13:41 -57.882025 1.359317 BFGS: 428 18:13:41 -57.929694 1.320543 BFGS: 429 18:13:41 -57.977538 1.113394 BFGS: 430 18:13:41 -58.015879 1.319413 BFGS: 431 18:13:41 -58.042270 1.914502 BFGS: 432 18:13:41 -58.063150 2.177816 BFGS: 433 18:13:41 -58.088286 2.104881 BFGS: 434 18:13:41 -58.119444 1.787315 BFGS: 435 18:13:41 -58.142650 0.600926 BFGS: 436 18:13:41 -58.164874 1.448009 BFGS: 437 18:13:41 -58.202581 0.921067 BFGS: 438 18:13:42 -58.220026 0.573426 BFGS: 439 18:13:42 -58.228127 0.511437 BFGS: 440 18:13:42 -58.232931 0.527643 BFGS: 441 18:13:42 -58.239256 0.539958 BFGS: 442 18:13:42 -58.254961 0.555412 BFGS: 443 18:13:42 -58.268017 0.688482 BFGS: 444 18:13:42 -58.280450 0.834482 BFGS: 445 18:13:42 -58.292452 0.934723 BFGS: 446 18:13:42 -58.303806 0.988161 BFGS: 447 18:13:42 -58.314206 0.992388 BFGS: 448 18:13:42 -58.323377 0.941623 BFGS: 449 18:13:42 -58.331287 0.822908 BFGS: 450 18:13:42 -58.338728 0.642429 BFGS: 451 18:13:42 -58.348302 0.634777 BFGS: 452 18:13:42 -58.364603 0.621987 BFGS: 453 18:13:42 -58.384503 0.638508 BFGS: 454 18:13:42 -58.409498 0.677732 BFGS: 455 18:13:42 -58.443935 0.790922 BFGS: 456 18:13:42 -58.489944 1.030808 BFGS: 457 18:13:42 -58.539987 0.920713 BFGS: 458 18:13:42 -58.566256 0.565217 BFGS: 459 18:13:42 -58.580928 0.374694 BFGS: 460 18:13:42 -58.583091 0.328923 BFGS: 461 18:13:42 -58.583612 0.306240 BFGS: 462 18:13:42 -58.583850 0.307179 BFGS: 463 18:13:42 -58.583971 0.302380 BFGS: 464 18:13:42 -58.584048 0.300035 BFGS: 465 18:13:42 -58.584117 0.297731 BFGS: 466 18:13:42 -58.584253 0.297087 BFGS: 467 18:13:42 -58.584528 0.306928 BFGS: 468 18:13:43 -58.585190 0.326502 BFGS: 469 18:13:43 -58.586726 0.350070 BFGS: 470 18:13:43 -58.590264 0.400439 BFGS: 471 18:13:43 -58.598107 0.391590 BFGS: 472 18:13:43 -58.619291 0.551808 BFGS: 473 18:13:43 -58.645175 1.082442 BFGS: 474 18:13:43 -58.666889 0.892619 BFGS: 475 18:13:43 -58.678124 0.861914 BFGS: 476 18:13:43 -58.683557 0.922332 BFGS: 477 18:13:43 -58.685247 0.961728 BFGS: 478 18:13:43 -58.688003 1.011175 BFGS: 479 18:13:43 -58.692706 1.055316 BFGS: 480 18:13:43 -58.699722 1.075245 BFGS: 481 18:13:43 -58.705696 1.055188 BFGS: 482 18:13:43 -58.710572 1.009619 BFGS: 483 18:13:43 -58.712627 0.966744 BFGS: 484 18:13:43 -58.712999 0.961891 BFGS: 485 18:13:43 -58.713228 0.965904 BFGS: 486 18:13:43 -58.713325 0.972601 BFGS: 487 18:13:43 -58.713379 0.983330 BFGS: 488 18:13:43 -58.713389 0.985863 BFGS: 489 18:13:43 -58.713402 0.990972 BFGS: 490 18:13:43 -58.713408 0.991844 BFGS: 491 18:13:43 -58.713439 0.994443 BFGS: 492 18:13:43 -58.713500 0.997028 BFGS: 493 18:13:43 -58.713676 1.001197 BFGS: 494 18:13:43 -58.714118 1.007328 BFGS: 495 18:13:43 -58.715295 1.017236 BFGS: 496 18:13:43 -58.718358 1.033526 BFGS: 497 18:13:43 -58.726421 1.061556 BFGS: 498 18:13:43 -58.747789 1.112355 BFGS: 499 18:13:44 -58.412727 7.109921 BFGS: 500 18:13:44 -58.835495 1.667293 BFGS: 501 18:13:44 -58.902174 1.618216 BFGS: 502 18:13:44 -59.013469 1.544432 BFGS: 503 18:13:44 -59.123464 1.406012 BFGS: 504 18:13:44 -59.221167 1.264738 BFGS: 505 18:13:44 -59.307000 1.122935 BFGS: 506 18:13:44 -59.380833 0.983830 BFGS: 507 18:13:44 -59.443376 0.847714 BFGS: 508 18:13:44 -59.494813 0.715222 BFGS: 509 18:13:44 -59.535464 0.586254 BFGS: 510 18:13:44 -59.566046 0.461504 BFGS: 511 18:13:44 -59.587000 0.356798 BFGS: 512 18:13:44 -59.598951 0.269037 BFGS: 513 18:13:44 -59.603884 0.292355 BFGS: 514 18:13:44 -59.605634 0.258371 BFGS: 515 18:13:44 -59.608403 0.225614 BFGS: 516 18:13:44 -59.609024 0.240663 BFGS: 517 18:13:44 -59.609219 0.237869 BFGS: 518 18:13:44 -59.609266 0.246540 BFGS: 519 18:13:44 -59.609289 0.244971 BFGS: 520 18:13:44 -59.609302 0.245220 BFGS: 521 18:13:44 -59.609308 0.246281 BFGS: 522 18:13:44 -59.609312 0.249148 BFGS: 523 18:13:44 -59.609313 0.249871 BFGS: 524 18:13:44 -59.609318 0.252080 BFGS: 525 18:13:44 -59.609327 0.253872 BFGS: 526 18:13:44 -59.609353 0.256830 BFGS: 527 18:13:44 -59.609415 0.260739 BFGS: 528 18:13:44 -59.609583 0.266624 BFGS: 529 18:13:45 -59.610016 0.275351 BFGS: 530 18:13:45 -59.611155 0.288733 BFGS: 531 18:13:45 -59.614144 0.309289 BFGS: 532 18:13:45 -59.622028 0.339976 BFGS: 533 18:13:45 -59.640285 0.372147 BFGS: 534 18:13:45 -59.633732 1.973982 BFGS: 535 18:13:45 -59.675439 0.373304 BFGS: 536 18:13:45 -59.693948 0.310294 BFGS: 537 18:13:45 -59.708313 0.241202 BFGS: 538 18:13:45 -59.720172 0.308849 BFGS: 539 18:13:45 -59.729905 0.217142 BFGS: 540 18:13:45 -59.731382 0.510469 BFGS: 541 18:13:45 -59.733347 0.097441 BFGS: 542 18:13:45 -59.733519 0.005063 BFGS: 543 18:13:45 -59.733530 0.003815 BFGS: 544 18:13:45 -59.733531 0.001338 BFGS: 545 18:13:45 -59.733531 0.000193 BFGS: 546 18:13:45 -59.733531 0.000061 BFGS: 547 18:13:45 -59.733531 0.000032 BFGS: 548 18:13:45 -59.733531 0.000010 BFGS: 549 18:13:45 -59.733531 0.000001 BFGS: 550 18:13:45 -59.733531 0.000000 BFGS: 551 18:13:45 -59.733531 0.000000 BFGS: 552 18:13:45 -59.733531 0.000000 BFGS: 553 18:13:45 -59.733531 0.000000 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