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 15:43:28 219.092082 15.750006 BFGS: 1 15:43:29 212.226993 15.295549 BFGS: 2 15:43:29 205.953139 14.264685 BFGS: 3 15:43:30 201.138154 13.572180 BFGS: 4 15:43:30 197.052396 12.884272 BFGS: 5 15:43:30 193.645619 12.443956 BFGS: 6 15:43:31 190.560158 12.100068 BFGS: 7 15:43:31 187.658266 11.810824 BFGS: 8 15:43:31 184.864821 11.612953 BFGS: 9 15:43:32 182.130723 11.589488 BFGS: 10 15:43:32 179.421484 11.558523 BFGS: 11 15:43:32 176.713776 11.523188 BFGS: 12 15:43:33 174.001672 11.487697 BFGS: 13 15:43:33 171.280651 11.451721 BFGS: 14 15:43:33 168.686090 11.483056 BFGS: 15 15:43:34 165.921428 11.382412 BFGS: 16 15:43:34 163.607967 11.175908 BFGS: 17 15:43:34 161.358838 10.949392 BFGS: 18 15:43:35 159.064193 10.676960 BFGS: 19 15:43:35 156.332167 10.315225 BFGS: 20 15:43:35 153.703634 10.355227 BFGS: 21 15:43:35 151.219670 10.634937 BFGS: 22 15:43:35 148.811673 10.831735 BFGS: 23 15:43:35 146.492231 10.913111 BFGS: 24 15:43:35 144.325550 10.782216 BFGS: 25 15:43:36 142.110933 10.642675 BFGS: 26 15:43:36 139.829008 10.531700 BFGS: 27 15:43:36 137.556804 10.088965 BFGS: 28 15:43:36 135.279662 10.254176 BFGS: 29 15:43:37 133.090383 10.600743 BFGS: 30 15:43:37 130.913836 10.867557 BFGS: 31 15:43:37 128.762094 11.084666 BFGS: 32 15:43:37 126.605884 11.264603 BFGS: 33 15:43:37 124.452423 11.456085 BFGS: 34 15:43:38 122.297854 11.711233 BFGS: 35 15:43:38 120.159991 12.092196 BFGS: 36 15:43:38 117.973045 12.560363 BFGS: 37 15:43:38 115.727151 13.438458 BFGS: 38 15:43:38 113.890634 13.393295 BFGS: 39 15:43:38 111.980874 13.440473 BFGS: 40 15:43:38 110.053967 13.611893 BFGS: 41 15:43:38 107.638605 14.547099 BFGS: 42 15:43:39 105.890611 14.635358 BFGS: 43 15:43:39 104.366033 14.619287 BFGS: 44 15:43:39 102.904531 14.718854 BFGS: 45 15:43:39 101.542971 14.786998 BFGS: 46 15:43:39 100.245686 14.883926 BFGS: 47 15:43:39 98.997306 14.986182 BFGS: 48 15:43:39 97.787194 15.087965 BFGS: 49 15:43:39 96.599123 15.183115 BFGS: 50 15:43:39 95.342867 15.508235 BFGS: 51 15:43:39 94.052648 15.985136 BFGS: 52 15:43:39 92.659839 16.473497 BFGS: 53 15:43:39 91.122112 16.823368 BFGS: 54 15:43:40 89.424005 16.886569 BFGS: 55 15:43:40 87.693208 16.457950 BFGS: 56 15:43:40 86.018626 15.593000 BFGS: 57 15:43:40 84.419178 14.340732 BFGS: 58 15:43:40 82.838625 12.893770 BFGS: 59 15:43:40 81.275373 11.313783 BFGS: 60 15:43:41 79.737111 9.758381 BFGS: 61 15:43:41 78.233485 8.247280 BFGS: 62 15:43:41 76.767970 6.909789 BFGS: 63 15:43:41 75.349474 6.639543 BFGS: 64 15:43:41 73.976825 6.500190 BFGS: 65 15:43:42 72.658693 6.376361 BFGS: 66 15:43:42 71.388928 6.569271 BFGS: 67 15:43:42 70.171059 6.753156 BFGS: 68 15:43:42 68.995988 6.935012 BFGS: 69 15:43:43 67.851831 7.218397 BFGS: 70 15:43:43 66.744500 7.451226 BFGS: 71 15:43:43 65.639822 7.745693 BFGS: 72 15:43:43 64.573008 8.360154 BFGS: 73 15:43:43 63.440773 8.783429 BFGS: 74 15:43:43 62.266639 9.080645 BFGS: 75 15:43:44 61.082546 9.326681 BFGS: 76 15:43:44 59.891112 9.513173 BFGS: 77 15:43:44 58.711217 9.608191 BFGS: 78 15:43:44 57.668445 9.560815 BFGS: 79 15:43:44 56.655252 9.215787 BFGS: 80 15:43:44 55.367957 8.722519 BFGS: 81 15:43:45 53.531488 8.610648 BFGS: 82 15:43:45 51.941438 9.022757 BFGS: 83 15:43:45 50.759296 9.388897 BFGS: 84 15:43:45 49.732345 9.898449 BFGS: 85 15:43:45 47.880718 11.352638 BFGS: 86 15:43:46 46.626338 11.993452 BFGS: 87 15:43:46 45.595615 12.366769 BFGS: 88 15:43:46 44.611153 12.698860 BFGS: 89 15:43:47 43.622248 13.005430 BFGS: 90 15:43:47 42.623722 13.268177 BFGS: 91 15:43:47 41.620662 13.466838 BFGS: 92 15:43:47 40.621624 13.587202 BFGS: 93 15:43:48 39.532756 13.680869 BFGS: 94 15:43:48 38.196854 13.574337 BFGS: 95 15:43:48 36.964151 13.809517 BFGS: 96 15:43:48 35.927792 13.948665 BFGS: 97 15:43:48 34.901198 14.401049 BFGS: 98 15:43:48 33.879101 14.804843 BFGS: 99 15:43:49 32.856735 15.169612 BFGS: 100 15:43:49 31.828060 15.507099 BFGS: 101 15:43:49 30.781725 15.821620 BFGS: 102 15:43:49 29.692546 16.105159 BFGS: 103 15:43:50 28.440675 16.295402 BFGS: 104 15:43:50 26.564958 16.196685 BFGS: 105 15:43:50 25.041824 16.053893 BFGS: 106 15:43:51 23.673266 16.018253 BFGS: 107 15:43:51 22.306186 16.010311 BFGS: 108 15:43:51 20.885390 15.987591 BFGS: 109 15:43:51 19.404012 15.908109 BFGS: 110 15:43:52 17.868978 15.741989 BFGS: 111 15:43:52 16.103656 15.312826 BFGS: 112 15:43:52 14.329585 14.696459 BFGS: 113 15:43:52 12.677945 14.023466 BFGS: 114 15:43:53 11.198921 13.359898 BFGS: 115 15:43:53 9.872872 12.707231 BFGS: 116 15:43:53 8.656167 12.056095 BFGS: 117 15:43:54 7.518031 11.478441 BFGS: 118 15:43:54 6.444458 10.964801 BFGS: 119 15:43:54 5.387572 10.432605 BFGS: 120 15:43:54 4.309957 11.645938 BFGS: 121 15:43:55 3.201223 13.386460 BFGS: 122 15:43:55 2.121852 14.946523 BFGS: 123 15:43:55 1.103259 16.177213 BFGS: 124 15:43:55 0.104513 17.216938 BFGS: 125 15:43:56 -0.918193 18.201669 BFGS: 126 15:43:56 -1.992658 19.196201 BFGS: 127 15:43:56 -3.114265 20.164034 BFGS: 128 15:43:56 -4.269911 21.033879 BFGS: 129 15:43:57 -5.444149 21.715080 BFGS: 130 15:43:57 -6.618220 22.094179 BFGS: 131 15:43:57 -7.774730 22.039438 BFGS: 132 15:43:57 -8.865514 21.526667 BFGS: 133 15:43:57 -9.852456 20.526886 BFGS: 134 15:43:58 -10.727547 19.268369 BFGS: 135 15:43:58 -11.516735 17.742822 BFGS: 136 15:43:58 -12.231738 15.977670 BFGS: 137 15:43:58 -12.899007 14.207506 BFGS: 138 15:43:59 -13.528806 12.337625 BFGS: 139 15:43:59 -14.175176 10.823622 BFGS: 140 15:43:59 -14.797804 9.146638 BFGS: 141 15:44:00 -15.517202 8.291773 BFGS: 142 15:44:00 -16.255024 7.381011 BFGS: 143 15:44:00 -16.929108 6.996365 BFGS: 144 15:44:00 -17.443773 7.544048 BFGS: 145 15:44:01 -17.759984 8.489874 BFGS: 146 15:44:01 -17.906596 8.621685 BFGS: 147 15:44:01 -18.221589 9.048460 BFGS: 148 15:44:02 -18.556171 9.529605 BFGS: 149 15:44:02 -18.915575 9.901233 BFGS: 150 15:44:02 -19.263086 10.048871 BFGS: 151 15:44:02 -19.570283 9.964009 BFGS: 152 15:44:02 -19.847471 9.737021 BFGS: 153 15:44:02 -20.120252 9.457761 BFGS: 154 15:44:03 -20.408129 9.172796 BFGS: 155 15:44:03 -20.720317 8.904248 BFGS: 156 15:44:03 -21.058596 8.663975 BFGS: 157 15:44:03 -21.419925 8.458466 BFGS: 158 15:44:03 -21.797652 8.566587 BFGS: 159 15:44:04 -22.182512 8.687185 BFGS: 160 15:44:04 -22.564909 8.711629 BFGS: 161 15:44:04 -22.935910 8.651505 BFGS: 162 15:44:04 -23.284936 8.535560 BFGS: 163 15:44:04 -23.626515 8.420493 BFGS: 164 15:44:04 -24.208087 9.598866 BFGS: 165 15:44:04 -24.601005 11.831358 BFGS: 166 15:44:04 -25.063830 13.829650 BFGS: 167 15:44:04 -25.514000 15.557557 BFGS: 168 15:44:04 -25.968667 16.632056 BFGS: 169 15:44:05 -26.504548 16.814950 BFGS: 170 15:44:05 -27.198451 16.052267 BFGS: 171 15:44:05 -27.965232 14.725185 BFGS: 172 15:44:05 -28.569183 13.600987 BFGS: 173 15:44:05 -29.085613 12.521032 BFGS: 174 15:44:05 -29.821292 11.015542 BFGS: 175 15:44:05 -30.366826 10.086519 BFGS: 176 15:44:05 -30.949102 10.009829 BFGS: 177 15:44:05 -31.276217 9.549656 BFGS: 178 15:44:05 -31.707291 9.323326 BFGS: 179 15:44:06 -32.267639 8.986152 BFGS: 180 15:44:06 -32.800134 7.923460 BFGS: 181 15:44:06 -33.169750 7.523099 BFGS: 182 15:44:06 -33.844108 7.242883 BFGS: 183 15:44:06 -34.343396 6.848469 BFGS: 184 15:44:06 -34.959979 5.933876 BFGS: 185 15:44:06 -35.399926 5.499067 BFGS: 186 15:44:06 -35.771656 5.623050 BFGS: 187 15:44:06 -36.045770 5.402568 BFGS: 188 15:44:06 -36.249529 5.825642 BFGS: 189 15:44:07 -37.006792 7.399440 BFGS: 190 15:44:07 -37.443053 7.130567 BFGS: 191 15:44:07 -38.039460 5.866801 BFGS: 192 15:44:07 -38.265597 4.574968 BFGS: 193 15:44:07 -38.417648 3.349540 BFGS: 194 15:44:07 -38.568616 3.505930 BFGS: 195 15:44:07 -38.718763 3.819116 BFGS: 196 15:44:07 -38.850900 4.255019 BFGS: 197 15:44:07 -39.057834 4.453913 BFGS: 198 15:44:07 -39.347879 4.056627 BFGS: 199 15:44:07 -39.467448 3.458017 BFGS: 200 15:44:08 -39.568860 4.113443 BFGS: 201 15:44:08 -39.627499 4.315502 BFGS: 202 15:44:08 -39.724014 5.044784 BFGS: 203 15:44:08 -39.769469 5.309297 BFGS: 204 15:44:08 -39.841821 5.212778 BFGS: 205 15:44:08 -40.445098 4.310240 BFGS: 206 15:44:08 -40.872594 4.417140 BFGS: 207 15:44:08 -41.191305 4.273107 BFGS: 208 15:44:08 -41.405698 4.212596 BFGS: 209 15:44:08 -41.520464 4.454378 BFGS: 210 15:44:08 -41.569099 4.584326 BFGS: 211 15:44:09 -41.651485 5.079702 BFGS: 212 15:44:09 -41.739933 5.339994 BFGS: 213 15:44:09 -41.914380 5.622183 BFGS: 214 15:44:09 -42.125139 5.726096 BFGS: 215 15:44:09 -42.364642 5.713874 BFGS: 216 15:44:09 -42.624067 5.583320 BFGS: 217 15:44:09 -42.889413 5.341780 BFGS: 218 15:44:09 -43.133413 5.068729 BFGS: 219 15:44:09 -43.320978 5.098988 BFGS: 220 15:44:09 -43.379435 5.190142 BFGS: 221 15:44:09 -43.445531 5.393352 BFGS: 222 15:44:10 -43.464052 5.415126 BFGS: 223 15:44:10 -43.505724 5.444936 BFGS: 224 15:44:10 -43.544155 5.527103 BFGS: 225 15:44:10 -43.584451 5.864347 BFGS: 226 15:44:10 -43.623978 5.972167 BFGS: 227 15:44:10 -43.646946 5.978333 BFGS: 228 15:44:10 -43.655559 6.020646 BFGS: 229 15:44:10 -43.666173 6.003760 BFGS: 230 15:44:10 -43.678809 5.932943 BFGS: 231 15:44:11 -43.693396 5.794446 BFGS: 232 15:44:11 -43.702422 5.686525 BFGS: 233 15:44:11 -43.706420 5.626724 BFGS: 234 15:44:11 -43.708445 5.601669 BFGS: 235 15:44:11 -43.709544 5.596789 BFGS: 236 15:44:11 -43.710093 5.607078 BFGS: 237 15:44:11 -43.710367 5.621855 BFGS: 238 15:44:11 -43.710489 5.634938 BFGS: 239 15:44:11 -43.710543 5.648149 BFGS: 240 15:44:11 -43.710563 5.653241 BFGS: 241 15:44:11 -43.710595 5.666662 BFGS: 242 15:44:12 -43.710617 5.671246 BFGS: 243 15:44:12 -43.710730 5.687443 BFGS: 244 15:44:12 -43.710978 5.708241 BFGS: 245 15:44:12 -43.711666 5.745324 BFGS: 246 15:44:12 -43.713426 5.802801 BFGS: 247 15:44:12 -43.718064 5.898153 BFGS: 248 15:44:12 -43.730101 6.050095 BFGS: 249 15:44:12 -43.761401 6.295133 BFGS: 250 15:44:12 -43.841975 6.673745 BFGS: 251 15:44:12 -43.998191 7.061859 BFGS: 252 15:44:13 -44.270922 7.384898 BFGS: 253 15:44:13 -44.728539 7.620856 BFGS: 254 15:44:13 -45.617329 7.916975 BFGS: 255 15:44:13 -46.484155 6.862363 BFGS: 256 15:44:13 -47.142006 7.640879 BFGS: 257 15:44:13 -48.070074 6.360404 BFGS: 258 15:44:13 -49.334112 3.290889 BFGS: 259 15:44:13 -49.961495 2.626993 BFGS: 260 15:44:13 -50.161229 1.504180 BFGS: 261 15:44:13 -50.275274 0.598029 BFGS: 262 15:44:14 -50.295632 0.519702 BFGS: 263 15:44:14 -50.301609 0.471418 BFGS: 264 15:44:14 -50.302660 0.462752 BFGS: 265 15:44:14 -50.303607 0.461826 BFGS: 266 15:44:14 -50.304140 0.472500 BFGS: 267 15:44:14 -50.304724 0.510438 BFGS: 268 15:44:14 -50.304941 0.511908 BFGS: 269 15:44:14 -50.305134 0.503066 BFGS: 270 15:44:14 -50.305184 0.497948 BFGS: 271 15:44:14 -50.305231 0.493668 BFGS: 272 15:44:14 -50.305248 0.492395 BFGS: 273 15:44:15 -50.305372 0.486088 BFGS: 274 15:44:15 -50.305617 0.478483 BFGS: 275 15:44:15 -50.306321 0.465304 BFGS: 276 15:44:15 -50.308061 0.446606 BFGS: 277 15:44:15 -50.312442 0.540255 BFGS: 278 15:44:15 -50.322360 0.711583 BFGS: 279 15:44:15 -50.339888 0.785070 BFGS: 280 15:44:15 -50.357235 0.694252 BFGS: 281 15:44:15 -50.374137 0.568946 BFGS: 282 15:44:15 -50.388277 0.609359 BFGS: 283 15:44:15 -50.400044 0.716855 BFGS: 284 15:44:15 -50.414097 0.821389 BFGS: 285 15:44:16 -50.480228 1.177933 BFGS: 286 15:44:16 -50.598101 1.452536 BFGS: 287 15:44:16 -50.666998 1.886202 BFGS: 288 15:44:16 -50.706892 1.523454 BFGS: 289 15:44:16 -50.767524 1.386751 BFGS: 290 15:44:16 -50.786010 1.297359 BFGS: 291 15:44:16 -50.790147 1.329842 BFGS: 292 15:44:16 -50.793134 1.349391 BFGS: 293 15:44:16 -50.797050 1.388516 BFGS: 294 15:44:16 -50.799324 1.394021 BFGS: 295 15:44:16 -50.801109 1.388109 BFGS: 296 15:44:16 -50.801980 1.373175 BFGS: 297 15:44:16 -50.802485 1.360109 BFGS: 298 15:44:17 -50.802693 1.352061 BFGS: 299 15:44:17 -50.802785 1.345394 BFGS: 300 15:44:17 -50.802802 1.344318 BFGS: 301 15:44:17 -50.802882 1.340791 BFGS: 302 15:44:17 -50.802968 1.338606 BFGS: 303 15:44:17 -50.803278 1.334106 BFGS: 304 15:44:17 -50.803990 1.327656 BFGS: 305 15:44:17 -50.805919 1.316125 BFGS: 306 15:44:17 -50.810849 1.334128 BFGS: 307 15:44:17 -50.823668 1.377478 BFGS: 308 15:44:17 -50.850430 1.417430 BFGS: 309 15:44:17 -50.883088 1.496950 BFGS: 310 15:44:17 -50.921771 1.554746 BFGS: 311 15:44:17 -50.965639 1.580121 BFGS: 312 15:44:17 -51.013751 1.581284 BFGS: 313 15:44:17 -51.065199 1.563369 BFGS: 314 15:44:18 -51.119103 1.529925 BFGS: 315 15:44:18 -51.174617 1.483642 BFGS: 316 15:44:18 -51.230899 1.426704 BFGS: 317 15:44:18 -51.287095 1.360964 BFGS: 318 15:44:18 -51.342290 1.288083 BFGS: 319 15:44:18 -51.395475 1.209606 BFGS: 320 15:44:18 -51.445552 1.127070 BFGS: 321 15:44:18 -51.491462 1.043205 BFGS: 322 15:44:18 -51.532432 0.975111 BFGS: 323 15:44:18 -51.568143 0.907564 BFGS: 324 15:44:18 -51.598746 0.843587 BFGS: 325 15:44:18 -51.624727 0.786057 BFGS: 326 15:44:19 -51.646694 0.736888 BFGS: 327 15:44:19 -51.665236 0.696284 BFGS: 328 15:44:19 -51.681117 0.679801 BFGS: 329 15:44:19 -51.694950 0.676536 BFGS: 330 15:44:19 -51.707567 0.679737 BFGS: 331 15:44:19 -51.719292 0.683163 BFGS: 332 15:44:19 -51.730260 0.687222 BFGS: 333 15:44:19 -51.740555 0.689047 BFGS: 334 15:44:19 -51.750201 0.690859 BFGS: 335 15:44:19 -51.759240 0.690112 BFGS: 336 15:44:19 -51.767681 0.690092 BFGS: 337 15:44:19 -51.775575 0.687817 BFGS: 338 15:44:19 -51.782942 0.687442 BFGS: 339 15:44:20 -51.789856 0.685003 BFGS: 340 15:44:20 -51.796357 0.685347 BFGS: 341 15:44:20 -51.802551 0.683919 BFGS: 342 15:44:20 -51.808512 0.695592 BFGS: 343 15:44:20 -51.814394 0.709107 BFGS: 344 15:44:20 -51.820322 0.721862 BFGS: 345 15:44:20 -51.826647 0.733302 BFGS: 346 15:44:20 -51.833741 0.744421 BFGS: 347 15:44:20 -51.841942 0.755632 BFGS: 348 15:44:20 -51.851589 0.766856 BFGS: 349 15:44:21 -51.863326 0.778960 BFGS: 350 15:44:21 -51.877372 0.794159 BFGS: 351 15:44:21 -51.891495 0.800131 BFGS: 352 15:44:21 -51.905985 0.807431 BFGS: 353 15:44:21 -51.921922 0.816325 BFGS: 354 15:44:21 -51.939338 0.825332 BFGS: 355 15:44:21 -51.958415 0.834189 BFGS: 356 15:44:21 -51.979527 0.842902 BFGS: 357 15:44:21 -52.003217 0.851540 BFGS: 358 15:44:21 -52.030232 0.860181 BFGS: 359 15:44:21 -52.061617 0.868901 BFGS: 360 15:44:21 -52.098874 0.877766 BFGS: 361 15:44:22 -52.144220 0.896912 BFGS: 362 15:44:22 -52.201045 1.024222 BFGS: 363 15:44:22 -52.275223 1.232584 BFGS: 364 15:44:22 -52.377093 1.510778 BFGS: 365 15:44:22 -52.527060 1.854818 BFGS: 366 15:44:22 -52.761443 2.431846 BFGS: 367 15:44:22 -53.108810 3.147581 BFGS: 368 15:44:22 -53.575608 3.644135 BFGS: 369 15:44:22 -54.147318 3.932023 BFGS: 370 15:44:22 -54.776647 4.015381 BFGS: 371 15:44:22 -55.397560 3.864553 BFGS: 372 15:44:22 -55.966529 3.518450 BFGS: 373 15:44:23 -56.435517 3.098281 BFGS: 374 15:44:23 -56.810789 2.726402 BFGS: 375 15:44:23 -57.115577 2.507863 BFGS: 376 15:44:23 -57.375154 2.468650 BFGS: 377 15:44:23 -57.605487 2.420920 BFGS: 378 15:44:23 -57.816834 2.367377 BFGS: 379 15:44:23 -58.013568 2.313457 BFGS: 380 15:44:23 -58.198853 2.256704 BFGS: 381 15:44:23 -58.373097 2.201487 BFGS: 382 15:44:23 -58.537785 2.142944 BFGS: 383 15:44:23 -58.692368 2.087137 BFGS: 384 15:44:23 -58.838516 2.026473 BFGS: 385 15:44:24 -58.975384 1.970401 BFGS: 386 15:44:24 -59.105235 1.907201 BFGS: 387 15:44:24 -59.226777 1.851316 BFGS: 388 15:44:24 -59.342844 1.785564 BFGS: 389 15:44:24 -59.451573 1.729759 BFGS: 390 15:44:24 -59.556060 1.662701 BFGS: 391 15:44:24 -59.654279 1.605552 BFGS: 392 15:44:24 -59.748884 1.539229 BFGS: 393 15:44:24 -59.838386 1.479621 BFGS: 394 15:44:24 -59.924526 1.414587 BFGS: 395 15:44:24 -60.006512 1.353015 BFGS: 396 15:44:24 -60.085317 1.288788 BFGS: 397 15:44:24 -60.160591 1.226142 BFGS: 398 15:44:25 -60.232849 1.162363 BFGS: 399 15:44:25 -60.301963 1.099347 BFGS: 400 15:44:25 -60.368202 1.035953 BFGS: 401 15:44:25 -60.431532 0.973077 BFGS: 402 15:44:25 -60.492099 0.910452 BFGS: 403 15:44:25 -60.549917 0.861977 BFGS: 404 15:44:25 -60.605052 0.852857 BFGS: 405 15:44:25 -60.657517 0.843808 BFGS: 406 15:44:25 -60.707354 0.834850 BFGS: 407 15:44:25 -60.754583 0.826028 BFGS: 408 15:44:25 -60.799240 0.817354 BFGS: 409 15:44:25 -60.841353 0.808851 BFGS: 410 15:44:26 -60.880958 0.800526 BFGS: 411 15:44:26 -60.918090 0.792393 BFGS: 412 15:44:26 -60.952789 0.784452 BFGS: 413 15:44:26 -60.985099 0.776703 BFGS: 414 15:44:26 -61.015070 0.769137 BFGS: 415 15:44:26 -61.042755 0.761750 BFGS: 416 15:44:26 -61.068220 0.754532 BFGS: 417 15:44:26 -61.091538 0.747464 BFGS: 418 15:44:26 -61.112797 0.740520 BFGS: 419 15:44:26 -61.132102 0.733672 BFGS: 420 15:44:26 -61.149582 0.726885 BFGS: 421 15:44:27 -61.165389 0.720111 BFGS: 422 15:44:27 -61.179710 0.713284 BFGS: 423 15:44:27 -61.192766 0.706324 BFGS: 424 15:44:27 -61.204806 0.699133 BFGS: 425 15:44:27 -61.216096 0.691598 BFGS: 426 15:44:27 -61.226919 0.683402 BFGS: 427 15:44:27 -61.237506 0.674679 BFGS: 428 15:44:27 -61.247851 0.665376 BFGS: 429 15:44:27 -61.257882 0.655355 BFGS: 430 15:44:27 -61.267442 0.644442 BFGS: 431 15:44:27 -61.276294 0.632399 BFGS: 432 15:44:28 -61.284096 0.619152 BFGS: 433 15:44:28 -61.290389 0.604847 BFGS: 434 15:44:28 -61.294667 0.588975 BFGS: 435 15:44:28 -61.296399 0.576118 BFGS: 436 15:44:28 -61.297171 0.573015 BFGS: 437 15:44:28 -61.298501 0.564593 BFGS: 438 15:44:28 -61.298868 0.560565 BFGS: 439 15:44:28 -61.299571 0.552790 BFGS: 440 15:44:28 -61.300437 0.546357 BFGS: 441 15:44:28 -61.301994 0.540002 BFGS: 442 15:44:29 -61.303516 0.540014 BFGS: 443 15:44:29 -61.304620 0.545307 BFGS: 444 15:44:29 -61.305025 0.549122 BFGS: 445 15:44:29 -61.305227 0.549584 BFGS: 446 15:44:29 -61.305406 0.547040 BFGS: 447 15:44:29 -61.305509 0.543295 BFGS: 448 15:44:29 -61.305570 0.539936 BFGS: 449 15:44:29 -61.305611 0.537732 BFGS: 450 15:44:29 -61.305650 0.536528 BFGS: 451 15:44:30 -61.305692 0.536881 BFGS: 452 15:44:30 -61.305733 0.539228 BFGS: 453 15:44:30 -61.305761 0.542403 BFGS: 454 15:44:30 -61.305776 0.544860 BFGS: 455 15:44:30 -61.305784 0.546232 BFGS: 456 15:44:30 -61.305789 0.546779 BFGS: 457 15:44:30 -61.305791 0.546829 BFGS: 458 15:44:30 -61.305792 0.546688 BFGS: 459 15:44:31 -61.305793 0.546526 BFGS: 460 15:44:31 -61.305793 0.546377 BFGS: 461 15:44:31 -61.305793 0.546295 BFGS: 462 15:44:31 -61.305793 0.546190 BFGS: 463 15:44:31 -61.305793 0.546173 BFGS: 464 15:44:31 -61.305793 0.546048 BFGS: 465 15:44:31 -61.305793 0.545932 BFGS: 466 15:44:31 -61.305794 0.545728 BFGS: 467 15:44:31 -61.305794 0.545447 BFGS: 468 15:44:31 -61.305797 0.545011 BFGS: 469 15:44:31 -61.305802 0.544348 BFGS: 470 15:44:31 -61.305816 0.543310 BFGS: 471 15:44:31 -61.305852 0.541671 BFGS: 472 15:44:31 -61.305948 0.539048 BFGS: 473 15:44:31 -61.306197 0.534807 BFGS: 474 15:44:32 -61.306847 0.528772 BFGS: 475 15:44:32 -61.308544 0.560558 BFGS: 476 15:44:32 -61.312961 0.623976 BFGS: 477 15:44:32 -61.324340 0.745422 BFGS: 478 15:44:32 -61.349271 0.920931 BFGS: 479 15:44:32 -61.374832 1.020048 BFGS: 480 15:44:32 -61.401974 1.077528 BFGS: 481 15:44:32 -61.430467 1.109848 BFGS: 482 15:44:32 -61.460059 1.124917 BFGS: 483 15:44:33 -61.490538 1.126999 BFGS: 484 15:44:33 -61.521702 1.118712 BFGS: 485 15:44:33 -61.553351 1.101862 BFGS: 486 15:44:33 -61.585291 1.077690 BFGS: 487 15:44:33 -61.616878 1.032079 BFGS: 488 15:44:33 -61.665398 0.938419 BFGS: 489 15:44:33 -61.707159 0.842569 BFGS: 490 15:44:33 -61.744513 0.750307 BFGS: 491 15:44:34 -61.777895 0.641159 BFGS: 492 15:44:34 -61.805819 0.555659 BFGS: 493 15:44:34 -61.829290 0.412610 BFGS: 494 15:44:34 -61.846564 0.333644 BFGS: 495 15:44:34 -61.858402 0.193895 BFGS: 496 15:44:34 -61.863703 0.081450 BFGS: 497 15:44:34 -61.864128 0.032095 BFGS: 498 15:44:34 -61.864221 0.016333 BFGS: 499 15:44:34 -61.864274 0.003872 BFGS: 500 15:44:35 -61.864282 0.001444 BFGS: 501 15:44:35 -61.864282 0.000591 BFGS: 502 15:44:35 -61.864282 0.000226 BFGS: 503 15:44:35 -61.864282 0.000048 BFGS: 504 15:44:35 -61.864282 0.000009 BFGS: 505 15:44:35 -61.864282 0.000002 BFGS: 506 15:44:35 -61.864282 0.000000 BFGS: 507 15:44:35 -61.864282 0.000000 BFGS: 508 15:44:35 -61.864282 0.000000 BFGS: 509 15:44:35 -61.864282 0.000000 BFGS: 510 15:44:35 -61.864282 0.000000 BFGS: 511 15:44:36 -61.864282 0.000000 Minimization converged after 511 steps. Maximum force component: 4.718013185554582e-09 eV/Angstrom Maximum stress component: 2.599128303721621e-12 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 = [[0.00000000e+00 2.70459017e-32 2.50000000e-01] [1.10766113e-32 5.40918034e-32 7.50000000e-01] [0.00000000e+00 0.00000000e+00 2.64723572e-64] [1.84935178e-32 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.59537702e-02] [5.00000000e-01 5.00000000e-01 9.24046230e-01] [5.00000000e-01 5.00000000e-01 5.75953770e-01] [5.00000000e-01 5.00000000e-01 4.24046230e-01] [0.00000000e+00 5.00000000e-01 5.21092583e-01] [5.00000000e-01 0.00000000e+00 4.78907417e-01] [1.72993610e-33 5.00000000e-01 2.10925829e-02] [5.00000000e-01 3.38073771e-33 9.78907417e-01] [0.00000000e+00 5.00000000e-01 2.09702058e-01] [5.00000000e-01 0.00000000e+00 7.90297942e-01] [1.99669470e-34 5.00000000e-01 7.09702058e-01] [5.00000000e-01 1.54548010e-32 2.90297942e-01] [3.79929595e-01 3.79929595e-01 2.50000000e-01] [6.20070405e-01 6.20070405e-01 2.50000000e-01] [3.79929595e-01 6.20070405e-01 7.50000000e-01] [6.20070405e-01 3.79929595e-01 7.50000000e-01] [1.73220249e-01 1.05855103e-01 1.45233182e-01] [8.26779751e-01 8.94144897e-01 1.45233182e-01] [1.05855103e-01 8.26779751e-01 8.54766818e-01] [8.94144897e-01 1.73220249e-01 8.54766818e-01] [1.73220249e-01 8.94144897e-01 6.45233182e-01] [8.26779751e-01 1.05855103e-01 6.45233182e-01] [1.05855103e-01 1.73220249e-01 3.54766818e-01] [8.94144897e-01 8.26779751e-01 3.54766818e-01] [4.62158816e-01 8.08111117e-01 1.71110407e-01] [5.37841184e-01 1.91888883e-01 1.71110407e-01] [8.08111117e-01 5.37841184e-01 8.28889593e-01] [1.91888883e-01 4.62158816e-01 8.28889593e-01] [4.62158816e-01 1.91888883e-01 6.71110407e-01] [5.37841184e-01 8.08111117e-01 6.71110407e-01] [8.08111117e-01 4.62158816e-01 3.28889593e-01] [1.91888883e-01 5.37841184e-01 3.28889593e-01] [3.12135364e-01 1.53752767e-01 8.84294984e-01] [6.87864636e-01 8.46247233e-01 8.84294984e-01] [1.53752767e-01 6.87864636e-01 1.15705016e-01] [8.46247233e-01 3.12135364e-01 1.15705016e-01] [3.12135364e-01 8.46247233e-01 3.84294984e-01] [6.87864636e-01 1.53752767e-01 3.84294984e-01] [1.53752767e-01 3.12135364e-01 6.15705016e-01] [8.46247233e-01 6.87864636e-01 6.15705016e-01]] cellpar = Cell([[6.380387130690946, -1.507640386884594e-35, -5.952235511406766e-35], [4.643412341507971e-35, 6.380387130690946, 1.3333899741819167e-16], [-2.1498004171478738e-34, 4.26825259989572e-16, 22.956638547953347]]) forces = [[ 1.00664759e-29 8.41764402e-46 4.52739867e-29] [-5.03323797e-30 3.36705761e-46 1.81095947e-29] [ 4.57875808e-66 6.29154746e-31 1.31482403e-47] [-4.57875808e-66 -6.29154746e-31 -1.31482403e-47] [ 4.02659037e-29 -8.77607395e-26 -4.71801319e-09] [-4.41823688e-44 8.77204736e-26 4.71801319e-09] [ 4.02659037e-29 -8.77406065e-26 -4.71801319e-09] [-4.41823688e-44 8.77204736e-26 4.71801319e-09] [-9.48306909e-45 1.88228235e-26 1.01264930e-09] [ 9.48306909e-45 -1.88281713e-26 -1.01264930e-09] [-9.48306909e-45 1.88253401e-26 1.01264930e-09] [ 9.48306909e-45 -1.88278567e-26 -1.01264930e-09] [-2.11769515e-45 4.20451022e-27 2.26138025e-10] [ 2.11769515e-45 -4.20671226e-27 -2.26138025e-10] [-2.11769515e-45 4.20451022e-27 2.26138025e-10] [ 2.11769515e-45 -4.20199360e-27 -2.26138025e-10] [-1.15592026e-09 -1.15592026e-09 -2.41521961e-26] [ 1.15592026e-09 1.15592026e-09 2.41538939e-26] [-1.15592026e-09 1.15592026e-09 2.41567235e-26] [ 1.15592026e-09 -1.15592026e-09 -2.41561576e-26] [ 8.80040192e-10 6.21750299e-10 1.01114756e-09] [-8.80040192e-10 -6.21750299e-10 1.01114756e-09] [ 6.21750299e-10 -8.80040192e-10 -1.01114756e-09] [-6.21750299e-10 8.80040192e-10 -1.01114756e-09] [ 8.80040192e-10 -6.21750299e-10 1.01114756e-09] [-8.80040192e-10 6.21750299e-10 1.01114756e-09] [ 6.21750299e-10 8.80040192e-10 -1.01114756e-09] [-6.21750299e-10 -8.80040192e-10 -1.01114756e-09] [ 7.32021596e-11 2.26891399e-09 2.51351381e-09] [-7.32021596e-11 -2.26891399e-09 2.51351381e-09] [ 2.26891399e-09 -7.32021596e-11 -2.51351381e-09] [-2.26891399e-09 7.32021596e-11 -2.51351381e-09] [ 7.32021596e-11 -2.26891399e-09 2.51351381e-09] [-7.32021596e-11 2.26891399e-09 2.51351381e-09] [ 2.26891399e-09 7.32021596e-11 -2.51351381e-09] [-2.26891399e-09 -7.32021596e-11 -2.51351381e-09] [ 5.39633671e-10 1.65784063e-09 1.07999754e-09] [-5.39633671e-10 -1.65784063e-09 1.07999754e-09] [ 1.65784063e-09 -5.39633671e-10 -1.07999754e-09] [-1.65784063e-09 5.39633671e-10 -1.07999754e-09] [ 5.39633671e-10 -1.65784063e-09 1.07999754e-09] [-5.39633671e-10 1.65784063e-09 1.07999754e-09] [ 1.65784063e-09 5.39633671e-10 -1.07999754e-09] [-1.65784063e-09 -5.39633671e-10 -1.07999754e-09]] stress = [-2.59912830e-12 -2.59912830e-12 -2.56002867e-12 9.32861259e-28 -2.15429463e-32 7.17524249e-48] energy per atom = -1.4060064160455796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0