element(s): ['Cu', 'Mg'] AFLOW prototype label: AB2_oF48_70_e_ef Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.1695', '0.36500147', '0.076961591', '0.80038325', '0.035567123', '0.50381643'] model name: EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Mg', 'Mg'] representative atom coordinates = [[0.82461675 0. 0. ] [0.58943288 0. 0. ] [0. 0.12118357 0. ]] spacegroup = 70 cell = [[22.1695, 0, 0], [0, 8.0919, 0], [0, 0, 1.7062]] ========================================= Step Time Energy fmax BFGS: 0 17:02:28 375.807151 37.878833 BFGS: 1 17:02:28 373.177942 37.698594 BFGS: 2 17:02:28 370.674087 37.512488 BFGS: 3 17:02:28 368.204125 37.325712 BFGS: 4 17:02:29 365.750013 37.139193 BFGS: 5 17:02:29 363.305386 36.953324 BFGS: 6 17:02:29 360.867256 36.768187 BFGS: 7 17:02:29 358.433861 36.583872 BFGS: 8 17:02:30 356.004227 36.400405 BFGS: 9 17:02:30 353.577695 36.217844 BFGS: 10 17:02:30 351.153968 36.036194 BFGS: 11 17:02:31 348.732902 35.855485 BFGS: 12 17:02:31 346.314502 35.675715 BFGS: 13 17:02:31 343.898849 35.496895 BFGS: 14 17:02:31 341.486096 35.319021 BFGS: 15 17:02:31 339.076428 35.142092 BFGS: 16 17:02:32 336.670063 34.966100 BFGS: 17 17:02:32 334.267225 34.791036 BFGS: 18 17:02:32 331.868154 34.616889 BFGS: 19 17:02:32 329.473087 34.443646 BFGS: 20 17:02:33 327.082262 34.271292 BFGS: 21 17:02:33 324.695929 34.099855 BFGS: 22 17:02:33 322.314290 33.929230 BFGS: 23 17:02:33 319.937578 33.759451 BFGS: 24 17:02:34 317.566014 33.590499 BFGS: 25 17:02:34 315.199810 33.422362 BFGS: 26 17:02:34 312.839172 33.255022 BFGS: 27 17:02:34 310.484298 33.088465 BFGS: 28 17:02:35 308.135382 32.922678 BFGS: 29 17:02:35 305.792628 32.757658 BFGS: 30 17:02:35 303.456182 32.593369 BFGS: 31 17:02:35 301.126241 32.429810 BFGS: 32 17:02:36 298.802978 32.266972 BFGS: 33 17:02:36 296.486559 32.104843 BFGS: 34 17:02:36 294.177146 31.943413 BFGS: 35 17:02:36 291.874896 31.782674 BFGS: 36 17:02:37 289.579960 31.622617 BFGS: 37 17:02:37 287.292485 31.463236 BFGS: 38 17:02:37 285.012612 31.304524 BFGS: 39 17:02:37 282.740487 31.146477 BFGS: 40 17:02:38 280.476221 30.989088 BFGS: 41 17:02:38 278.219949 30.832355 BFGS: 42 17:02:38 275.971792 30.676274 BFGS: 43 17:02:39 273.731897 30.520883 BFGS: 44 17:02:39 271.500314 30.366097 BFGS: 45 17:02:39 269.277167 30.211959 BFGS: 46 17:02:39 267.062533 30.058466 BFGS: 47 17:02:40 264.856544 29.905618 BFGS: 48 17:02:40 262.659285 29.753415 BFGS: 49 17:02:40 260.470838 29.601856 BFGS: 50 17:02:40 258.291309 29.450999 BFGS: 51 17:02:41 256.120707 29.300722 BFGS: 52 17:02:41 253.959128 29.151090 BFGS: 53 17:02:41 251.806636 29.002105 BFGS: 54 17:02:42 249.663287 28.853764 BFGS: 55 17:02:42 247.529135 28.706070 BFGS: 56 17:02:42 245.404239 28.559058 BFGS: 57 17:02:42 243.288617 28.412649 BFGS: 58 17:02:43 241.182384 28.266897 BFGS: 59 17:02:43 239.085399 28.121780 BFGS: 60 17:02:43 236.997817 27.977351 BFGS: 61 17:02:43 234.919633 27.833521 BFGS: 62 17:02:44 232.850879 27.690337 BFGS: 63 17:02:44 230.791572 27.547798 BFGS: 64 17:02:44 228.741724 27.405904 BFGS: 65 17:02:44 226.701341 27.264654 BFGS: 66 17:02:45 224.670429 27.124047 BFGS: 67 17:02:45 222.648988 26.984082 BFGS: 68 17:02:45 220.637014 26.844760 BFGS: 69 17:02:45 218.634502 26.706078 BFGS: 70 17:02:46 216.641441 26.568037 BFGS: 71 17:02:46 214.657819 26.430636 BFGS: 72 17:02:46 212.683619 26.293875 BFGS: 73 17:02:47 210.718825 26.157755 BFGS: 74 17:02:47 208.763480 26.022379 BFGS: 75 17:02:47 206.817424 25.887530 BFGS: 76 17:02:47 204.880703 25.753324 BFGS: 77 17:02:47 202.953292 25.619764 BFGS: 78 17:02:48 201.035162 25.486848 BFGS: 79 17:02:48 199.126301 25.354585 BFGS: 80 17:02:48 197.226656 25.222989 BFGS: 81 17:02:48 195.336187 25.092009 BFGS: 82 17:02:49 193.454886 24.961675 BFGS: 83 17:02:49 191.582723 24.831986 BFGS: 84 17:02:49 189.719669 24.702939 BFGS: 85 17:02:49 187.865697 24.574530 BFGS: 86 17:02:50 186.020782 24.446756 BFGS: 87 17:02:50 184.184900 24.319611 BFGS: 88 17:02:50 182.358027 24.193086 BFGS: 89 17:02:50 180.540142 24.067176 BFGS: 90 17:02:51 178.731226 23.941872 BFGS: 91 17:02:51 176.931260 23.817165 BFGS: 92 17:02:51 175.140226 23.693046 BFGS: 93 17:02:51 173.358176 23.569507 BFGS: 94 17:02:52 171.584922 23.446537 BFGS: 95 17:02:52 169.820571 23.324130 BFGS: 96 17:02:52 168.065077 23.202276 BFGS: 97 17:02:52 166.318438 23.080971 BFGS: 98 17:02:53 164.580639 22.960208 BFGS: 99 17:02:53 162.851663 22.839982 BFGS: 100 17:02:53 161.131493 22.720290 BFGS: 101 17:02:53 159.420112 22.601127 BFGS: 102 17:02:54 157.717500 22.482492 BFGS: 103 17:02:54 156.023639 22.364382 BFGS: 104 17:02:54 154.338507 22.246795 BFGS: 105 17:02:54 152.662082 22.129732 BFGS: 106 17:02:55 150.994342 22.013191 BFGS: 107 17:02:55 149.335262 21.897171 BFGS: 108 17:02:55 147.684819 21.781672 BFGS: 109 17:02:55 146.042986 21.666693 BFGS: 110 17:02:56 144.409737 21.552235 BFGS: 111 17:02:56 142.785046 21.438298 BFGS: 112 17:02:56 141.168883 21.324879 BFGS: 113 17:02:56 139.561221 21.211980 BFGS: 114 17:02:57 137.962030 21.099600 BFGS: 115 17:02:57 136.371282 20.987737 BFGS: 116 17:02:57 134.788947 20.876391 BFGS: 117 17:02:57 133.214993 20.765560 BFGS: 118 17:02:58 131.649392 20.655242 BFGS: 119 17:02:58 130.092111 20.545435 BFGS: 120 17:02:58 128.543120 20.436136 BFGS: 121 17:02:58 127.002387 20.327342 BFGS: 122 17:02:59 125.469882 20.219050 BFGS: 123 17:02:59 123.945586 20.111275 BFGS: 124 17:02:59 122.429435 20.003972 BFGS: 125 17:02:59 120.921433 19.897164 BFGS: 126 17:03:00 119.421513 19.790833 BFGS: 127 17:03:00 117.929663 19.684981 BFGS: 128 17:03:00 116.445851 19.579605 BFGS: 129 17:03:00 114.970045 19.474698 BFGS: 130 17:03:01 113.502215 19.370257 BFGS: 131 17:03:01 112.042329 19.266278 BFGS: 132 17:03:01 110.590356 19.162757 BFGS: 133 17:03:01 109.146268 19.059696 BFGS: 134 17:03:01 107.710029 18.957081 BFGS: 135 17:03:02 106.281610 18.854914 BFGS: 136 17:03:02 104.860997 18.753232 BFGS: 137 17:03:02 103.448127 18.651952 BFGS: 138 17:03:02 102.042988 18.551116 BFGS: 139 17:03:03 100.645548 18.450721 BFGS: 140 17:03:03 99.255778 18.350767 BFGS: 141 17:03:03 97.873678 18.251285 BFGS: 142 17:03:03 96.499155 18.152205 BFGS: 143 17:03:04 95.132213 18.053564 BFGS: 144 17:03:04 93.772822 17.955362 BFGS: 145 17:03:04 92.420986 17.857602 BFGS: 146 17:03:04 91.076604 17.760282 BFGS: 147 17:03:05 89.739755 17.663423 BFGS: 148 17:03:05 88.410254 17.566993 BFGS: 149 17:03:05 87.088172 17.471015 BFGS: 150 17:03:05 85.773477 17.375492 BFGS: 151 17:03:05 84.466141 17.280431 BFGS: 152 17:03:06 83.166136 17.185837 BFGS: 153 17:03:06 81.873433 17.091717 BFGS: 154 17:03:06 80.588021 16.998077 BFGS: 155 17:03:07 79.309835 16.904920 BFGS: 156 17:03:07 78.038868 16.812251 BFGS: 157 17:03:07 76.775092 16.720075 BFGS: 158 17:03:07 75.518478 16.628394 BFGS: 159 17:03:08 74.268998 16.537210 BFGS: 160 17:03:08 73.026621 16.446523 BFGS: 161 17:03:08 71.791317 16.356331 BFGS: 162 17:03:08 70.563055 16.266634 BFGS: 163 17:03:09 69.341803 16.177429 BFGS: 164 17:03:09 68.127530 16.088711 BFGS: 165 17:03:09 66.920201 16.000477 BFGS: 166 17:03:09 65.719784 15.912723 BFGS: 167 17:03:10 64.526277 15.825475 BFGS: 168 17:03:10 63.339568 15.738665 BFGS: 169 17:03:10 62.159669 15.652322 BFGS: 170 17:03:10 60.986541 15.566442 BFGS: 171 17:03:11 59.820150 15.481020 BFGS: 172 17:03:11 58.660460 15.396050 BFGS: 173 17:03:11 57.507433 15.311529 BFGS: 174 17:03:11 56.361049 15.227481 BFGS: 175 17:03:11 55.221239 15.143833 BFGS: 176 17:03:11 54.087984 15.060614 BFGS: 177 17:03:12 52.961246 14.977817 BFGS: 178 17:03:12 51.841021 14.895452 BFGS: 179 17:03:12 50.727216 14.813473 BFGS: 180 17:03:12 49.619823 14.731892 BFGS: 181 17:03:13 48.518808 14.650699 BFGS: 182 17:03:13 47.424140 14.569886 BFGS: 183 17:03:13 46.335786 14.489445 BFGS: 184 17:03:13 45.253715 14.409367 BFGS: 185 17:03:13 44.177895 14.329645 BFGS: 186 17:03:14 43.108298 14.250270 BFGS: 187 17:03:14 42.044894 14.171237 BFGS: 188 17:03:14 40.987653 14.092539 BFGS: 189 17:03:14 39.936553 14.014173 BFGS: 190 17:03:14 38.891553 13.936131 BFGS: 191 17:03:15 37.852635 13.858412 BFGS: 192 17:03:15 36.819772 13.781012 BFGS: 193 17:03:15 35.792938 13.703929 BFGS: 194 17:03:15 34.772107 13.627161 BFGS: 195 17:03:15 33.757252 13.550707 BFGS: 196 17:03:16 32.748350 13.474567 BFGS: 197 17:03:16 31.745374 13.398740 BFGS: 198 17:03:16 30.748315 13.323231 BFGS: 199 17:03:16 29.757109 13.248030 BFGS: 200 17:03:17 28.771770 13.173144 BFGS: 201 17:03:17 27.792270 13.098616 BFGS: 202 17:03:17 26.818538 13.024353 BFGS: 203 17:03:17 25.850582 12.950406 BFGS: 204 17:03:17 24.888376 12.876775 BFGS: 205 17:03:18 23.931897 12.803460 BFGS: 206 17:03:18 22.981118 12.730462 BFGS: 207 17:03:18 22.036013 12.657779 BFGS: 208 17:03:18 21.096571 12.585415 BFGS: 209 17:03:19 20.162768 12.513451 BFGS: 210 17:03:19 19.234530 12.441705 BFGS: 211 17:03:19 18.311862 12.370274 BFGS: 212 17:03:19 17.394738 12.299159 BFGS: 213 17:03:20 16.483132 12.228357 BFGS: 214 17:03:20 15.577018 12.157869 BFGS: 215 17:03:20 14.676369 12.087692 BFGS: 216 17:03:20 13.781159 12.017826 BFGS: 217 17:03:20 12.891362 11.948269 BFGS: 218 17:03:21 12.006952 11.879022 BFGS: 219 17:03:21 11.127902 11.810083 BFGS: 220 17:03:21 10.254185 11.741452 BFGS: 221 17:03:21 9.385774 11.673129 BFGS: 222 17:03:22 8.522645 11.605113 BFGS: 223 17:03:22 7.664783 11.537434 BFGS: 224 17:03:22 6.812135 11.470031 BFGS: 225 17:03:22 5.964687 11.402937 BFGS: 226 17:03:23 5.122413 11.336154 BFGS: 227 17:03:23 4.285287 11.269682 BFGS: 228 17:03:23 3.453281 11.203525 BFGS: 229 17:03:23 2.626370 11.137684 BFGS: 230 17:03:24 1.804540 11.072191 BFGS: 231 17:03:24 0.987737 11.006987 BFGS: 232 17:03:24 0.175949 10.942107 BFGS: 233 17:03:24 -0.630819 10.877556 BFGS: 234 17:03:24 -1.432666 10.813337 BFGS: 235 17:03:25 -2.229575 10.749454 BFGS: 236 17:03:25 -3.021572 10.685910 BFGS: 237 17:03:25 -3.808640 10.622764 BFGS: 238 17:03:25 -4.590896 10.559906 BFGS: 239 17:03:26 -5.368318 10.497401 BFGS: 240 17:03:26 -6.140933 10.435252 BFGS: 241 17:03:26 -6.908766 10.373463 BFGS: 242 17:03:26 -7.671841 10.312038 BFGS: 243 17:03:26 -8.430170 10.250998 BFGS: 244 17:03:27 -9.183809 10.190308 BFGS: 245 17:03:27 -9.932765 10.129989 BFGS: 246 17:03:27 -10.677065 10.070044 BFGS: 247 17:03:27 -11.416732 10.010471 BFGS: 248 17:03:28 -12.151791 9.951270 BFGS: 249 17:03:28 -12.882266 9.892439 BFGS: 250 17:03:28 -13.608181 9.833974 BFGS: 251 17:03:28 -14.329559 9.775872 BFGS: 252 17:03:28 -15.046425 9.718125 BFGS: 253 17:03:29 -15.758801 9.660728 BFGS: 254 17:03:29 -16.466710 9.603672 BFGS: 255 17:03:29 -17.170175 9.546948 BFGS: 256 17:03:29 -17.869218 9.490547 BFGS: 257 17:03:30 -18.563861 9.434458 BFGS: 258 17:03:30 -19.254125 9.378673 BFGS: 259 17:03:30 -19.940017 9.323180 BFGS: 260 17:03:30 -20.621591 9.267970 BFGS: 261 17:03:30 -21.298848 9.213034 BFGS: 262 17:03:31 -21.971811 9.158364 BFGS: 263 17:03:31 -22.640498 9.103951 BFGS: 264 17:03:31 -23.304929 9.049790 BFGS: 265 17:03:31 -23.965125 8.995874 BFGS: 266 17:03:32 -24.621105 8.942199 BFGS: 267 17:03:32 -25.272888 8.888761 BFGS: 268 17:03:32 -25.920493 8.835556 BFGS: 269 17:03:32 -26.563939 8.782582 BFGS: 270 17:03:33 -27.203245 8.729838 BFGS: 271 17:03:33 -27.838430 8.677322 BFGS: 272 17:03:33 -28.469511 8.625033 BFGS: 273 17:03:33 -29.096508 8.572972 BFGS: 274 17:03:33 -29.719440 8.521137 BFGS: 275 17:03:34 -30.338323 8.469529 BFGS: 276 17:03:34 -30.953177 8.418148 BFGS: 277 17:03:34 -31.564005 8.367008 BFGS: 278 17:03:34 -32.170858 8.316080 BFGS: 279 17:03:35 -32.773735 8.265381 BFGS: 280 17:03:35 -33.372653 8.214910 BFGS: 281 17:03:35 -33.967633 8.164667 BFGS: 282 17:03:35 -34.558690 8.114653 BFGS: 283 17:03:36 -35.145843 8.064867 BFGS: 284 17:03:36 -35.729110 8.015310 BFGS: 285 17:03:36 -36.308508 7.965982 BFGS: 286 17:03:36 -36.884056 7.916881 BFGS: 287 17:03:36 -37.455770 7.868008 BFGS: 288 17:03:37 -38.023668 7.819362 BFGS: 289 17:03:37 -38.587765 7.770942 BFGS: 290 17:03:37 -39.148085 7.722746 BFGS: 291 17:03:37 -39.704642 7.674774 BFGS: 292 17:03:38 -40.257451 7.627024 BFGS: 293 17:03:38 -40.806532 7.579494 BFGS: 294 17:03:38 -41.351900 7.532184 BFGS: 295 17:03:38 -41.893574 7.485092 BFGS: 296 17:03:39 -42.431571 7.438216 BFGS: 297 17:03:39 -42.965908 7.391556 BFGS: 298 17:03:39 -43.496602 7.345110 BFGS: 299 17:03:39 -44.023670 7.298879 BFGS: 300 17:03:39 -44.547131 7.252861 BFGS: 301 17:03:40 -45.067002 7.207056 BFGS: 302 17:03:40 -45.583300 7.161466 BFGS: 303 17:03:40 -46.096044 7.116091 BFGS: 304 17:03:40 -46.605251 7.070932 BFGS: 305 17:03:40 -47.110909 7.026005 BFGS: 306 17:03:41 -47.613040 6.981359 BFGS: 307 17:03:41 -48.111757 6.936849 BFGS: 308 17:03:41 -48.607012 6.892565 BFGS: 309 17:03:41 -49.098817 6.848507 BFGS: 310 17:03:41 -49.587145 6.804798 BFGS: 311 17:03:42 -50.072137 6.761190 BFGS: 312 17:03:42 -50.553746 6.717817 BFGS: 313 17:03:42 -51.031992 6.674682 BFGS: 314 17:03:42 -51.506897 6.631787 BFGS: 315 17:03:42 -51.978482 6.589134 BFGS: 316 17:03:42 -52.446769 6.546724 BFGS: 317 17:03:43 -52.911779 6.504559 BFGS: 318 17:03:43 -53.373535 6.462640 BFGS: 319 17:03:43 -53.832059 6.420966 BFGS: 320 17:03:43 -54.287374 6.379538 BFGS: 321 17:03:43 -54.739500 6.338354 BFGS: 322 17:03:44 -55.188461 6.297414 BFGS: 323 17:03:44 -55.634278 6.256717 BFGS: 324 17:03:44 -56.076970 6.216263 BFGS: 325 17:03:44 -56.516565 6.176042 BFGS: 326 17:03:44 -56.953080 6.136055 BFGS: 327 17:03:44 -57.386538 6.096299 BFGS: 328 17:03:45 -57.816958 6.056771 BFGS: 329 17:03:45 -58.244360 6.017466 BFGS: 330 17:03:45 -58.668765 5.978381 BFGS: 331 17:03:45 -59.090190 5.939511 BFGS: 332 17:03:45 -59.508640 5.900882 BFGS: 333 17:03:45 -59.924164 5.862427 BFGS: 334 17:03:46 -60.336763 5.824176 BFGS: 335 17:03:46 -60.746455 5.786124 BFGS: 336 17:03:46 -61.153256 5.748267 BFGS: 337 17:03:46 -61.557183 5.710601 BFGS: 338 17:03:46 -61.958251 5.673124 BFGS: 339 17:03:46 -62.356475 5.635832 BFGS: 340 17:03:47 -62.751871 5.598722 BFGS: 341 17:03:47 -63.144453 5.561791 BFGS: 342 17:03:47 -63.534236 5.525037 BFGS: 343 17:03:47 -63.921233 5.488458 BFGS: 344 17:03:47 -64.305458 5.452051 BFGS: 345 17:03:48 -64.686926 5.415815 BFGS: 346 17:03:48 -65.065649 5.379750 BFGS: 347 17:03:48 -65.441642 5.343852 BFGS: 348 17:03:48 -65.814918 5.308123 BFGS: 349 17:03:48 -66.185476 5.272588 BFGS: 350 17:03:48 -66.553358 5.237189 BFGS: 351 17:03:49 -66.918563 5.201956 BFGS: 352 17:03:49 -67.281104 5.166889 BFGS: 353 17:03:49 -67.640996 5.131988 BFGS: 354 17:03:49 -67.998250 5.097252 BFGS: 355 17:03:49 -68.352882 5.062683 BFGS: 356 17:03:50 -68.704904 5.028280 BFGS: 357 17:03:50 -69.054330 4.994043 BFGS: 358 17:03:50 -69.401174 4.959972 BFGS: 359 17:03:50 -69.745450 4.926069 BFGS: 360 17:03:50 -70.087171 4.892332 BFGS: 361 17:03:50 -70.426351 4.858764 BFGS: 362 17:03:51 -70.763005 4.825362 BFGS: 363 17:03:51 -71.097147 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17:03:55 -78.947524 3.987612 BFGS: 390 17:03:56 -79.218900 3.958975 BFGS: 391 17:03:56 -79.488127 3.930508 BFGS: 392 17:03:56 -79.755218 3.902211 BFGS: 393 17:03:56 -80.020184 3.874083 BFGS: 394 17:03:56 -80.283037 3.846122 BFGS: 395 17:03:57 -80.543788 3.818327 BFGS: 396 17:03:57 -80.802451 3.790697 BFGS: 397 17:03:57 -81.059034 3.763229 BFGS: 398 17:03:57 -81.313551 3.735923 BFGS: 399 17:03:58 -81.566013 3.708775 BFGS: 400 17:03:58 -81.816431 3.681784 BFGS: 401 17:03:58 -82.064748 3.654998 BFGS: 402 17:03:58 -82.311118 3.628310 BFGS: 403 17:03:58 -82.555476 3.601772 BFGS: 404 17:03:59 -82.797833 3.575382 BFGS: 405 17:03:59 -83.038171 3.549168 BFGS: 406 17:03:59 -83.276562 3.523065 BFGS: 407 17:03:59 -83.512985 3.497102 BFGS: 408 17:04:00 -83.747450 3.471277 BFGS: 409 17:04:00 -83.979968 3.445590 BFGS: 410 17:04:00 -84.210549 3.420036 BFGS: 411 17:04:00 -84.439203 3.394616 BFGS: 412 17:04:00 -84.665940 3.369326 BFGS: 413 17:04:01 -84.890771 3.344165 BFGS: 414 17:04:01 -85.113706 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0.215913 BFGS: 717 17:04:59 -104.641149 0.209807 BFGS: 718 17:04:59 -104.653994 0.203596 BFGS: 719 17:04:59 -104.666460 0.197283 BFGS: 720 17:05:00 -104.678541 0.190867 BFGS: 721 17:05:00 -104.690233 0.184350 BFGS: 722 17:05:00 -104.701531 0.177730 BFGS: 723 17:05:00 -104.712428 0.171008 BFGS: 724 17:05:00 -104.722919 0.164183 BFGS: 725 17:05:01 -104.732999 0.157253 BFGS: 726 17:05:01 -104.742662 0.150217 BFGS: 727 17:05:01 -104.751901 0.143071 BFGS: 728 17:05:01 -104.760711 0.135813 BFGS: 729 17:05:01 -104.769086 0.128439 BFGS: 730 17:05:02 -104.777018 0.120943 BFGS: 731 17:05:02 -104.784500 0.113320 BFGS: 732 17:05:02 -104.791526 0.105561 BFGS: 733 17:05:02 -104.798089 0.097657 BFGS: 734 17:05:02 -104.804179 0.089596 BFGS: 735 17:05:03 -104.809790 0.081364 BFGS: 736 17:05:03 -104.814914 0.072941 BFGS: 737 17:05:03 -104.819542 0.064301 BFGS: 738 17:05:03 -104.823668 0.055410 BFGS: 739 17:05:03 -104.827285 0.050002 BFGS: 740 17:05:03 -104.830392 0.046194 BFGS: 741 17:05:04 -104.832998 0.041780 BFGS: 742 17:05:04 -104.835145 0.036381 BFGS: 743 17:05:04 -104.836767 0.030329 BFGS: 744 17:05:04 -104.837876 0.026152 BFGS: 745 17:05:04 -104.838941 0.024208 BFGS: 746 17:05:05 -104.840011 0.025389 BFGS: 747 17:05:05 -104.841075 0.025754 BFGS: 748 17:05:05 -104.842110 0.025531 BFGS: 749 17:05:05 -104.843089 0.024865 BFGS: 750 17:05:05 -104.843989 0.023853 BFGS: 751 17:05:05 -104.844789 0.022565 BFGS: 752 17:05:06 -104.845469 0.021047 BFGS: 753 17:05:06 -104.846015 0.019326 BFGS: 754 17:05:06 -104.846411 0.017410 BFGS: 755 17:05:06 -104.846646 0.015274 BFGS: 756 17:05:06 -104.846709 0.013455 BFGS: 757 17:05:07 -104.846719 0.013195 BFGS: 758 17:05:07 -104.846780 0.013212 BFGS: 759 17:05:07 -104.846808 0.013264 BFGS: 760 17:05:07 -104.846852 0.012351 BFGS: 761 17:05:07 -104.846887 0.013161 BFGS: 762 17:05:07 -104.846932 0.014249 BFGS: 763 17:05:08 -104.846995 0.015095 BFGS: 764 17:05:08 -104.847117 0.015504 BFGS: 765 17:05:08 -104.847322 0.014533 BFGS: 766 17:05:08 -104.847574 0.011353 BFGS: 767 17:05:08 -104.847747 0.010133 BFGS: 768 17:05:09 -104.847824 0.010619 BFGS: 769 17:05:09 -104.847881 0.009719 BFGS: 770 17:05:09 -104.847974 0.007647 BFGS: 771 17:05:09 -104.848106 0.007825 BFGS: 772 17:05:09 -104.848226 0.009903 BFGS: 773 17:05:10 -104.848282 0.007706 BFGS: 774 17:05:10 -104.848299 0.004392 BFGS: 775 17:05:10 -104.848305 0.001769 BFGS: 776 17:05:10 -104.848308 0.000356 BFGS: 777 17:05:10 -104.848309 0.000155 BFGS: 778 17:05:11 -104.848309 0.000037 BFGS: 779 17:05:11 -104.848309 0.000002 BFGS: 780 17:05:11 -104.848309 0.000000 BFGS: 781 17:05:11 -104.848309 0.000000 BFGS: 782 17:05:12 -104.848309 0.000000 Minimization converged after 782 steps. Maximum force component: 2.3210309526694517e-09 eV/Angstrom Maximum stress component: 9.031829853368167e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[8.30337188e-01 1.83707994e-31 0.00000000e+00] [1.69662812e-01 0.00000000e+00 1.00000000e+00] [4.19662812e-01 2.50000000e-01 2.50000000e-01] [8.03371877e-02 2.50000000e-01 2.50000000e-01] [8.30337188e-01 5.00000000e-01 5.00000000e-01] [1.69662812e-01 5.00000000e-01 5.00000000e-01] [4.19662812e-01 7.50000000e-01 7.50000000e-01] [8.03371877e-02 7.50000000e-01 7.50000000e-01] [3.30337188e-01 0.00000000e+00 5.00000000e-01] [6.69662812e-01 3.58076161e-32 5.00000000e-01] [9.19662812e-01 2.50000000e-01 7.50000000e-01] [5.80337188e-01 2.50000000e-01 7.50000000e-01] [3.30337188e-01 5.00000000e-01 0.00000000e+00] [6.69662812e-01 5.00000000e-01 1.00000000e+00] [9.19662812e-01 7.50000000e-01 2.50000000e-01] [5.80337188e-01 7.50000000e-01 2.50000000e-01] [5.89110956e-01 3.99047191e-32 0.00000000e+00] [4.10889044e-01 1.79496600e-32 1.00000000e+00] [6.60889044e-01 2.50000000e-01 2.50000000e-01] [8.39110956e-01 2.50000000e-01 2.50000000e-01] [5.89110956e-01 5.00000000e-01 5.00000000e-01] [4.10889044e-01 5.00000000e-01 5.00000000e-01] [6.60889044e-01 7.50000000e-01 7.50000000e-01] [8.39110956e-01 7.50000000e-01 7.50000000e-01] [8.91109561e-02 1.16557253e-31 5.00000000e-01] [9.10889044e-01 1.37118251e-32 5.00000000e-01] [1.60889044e-01 2.50000000e-01 7.50000000e-01] [3.39110956e-01 2.50000000e-01 7.50000000e-01] [8.91109561e-02 5.00000000e-01 0.00000000e+00] [9.10889044e-01 5.00000000e-01 1.00000000e+00] [1.60889044e-01 7.50000000e-01 2.50000000e-01] [3.39110956e-01 7.50000000e-01 2.50000000e-01] [8.01261571e-17 1.31739265e-01 0.00000000e+00] [8.01261571e-17 8.68260735e-01 1.00000000e+00] [2.50000000e-01 1.18260735e-01 2.50000000e-01] [2.50000000e-01 3.81739265e-01 2.50000000e-01] [8.01261571e-17 6.31739265e-01 5.00000000e-01] [8.01261571e-17 3.68260735e-01 5.00000000e-01] [2.50000000e-01 6.18260735e-01 7.50000000e-01] [2.50000000e-01 8.81739265e-01 7.50000000e-01] [5.00000000e-01 1.31739265e-01 5.00000000e-01] [5.00000000e-01 8.68260735e-01 5.00000000e-01] [7.50000000e-01 1.18260735e-01 7.50000000e-01] [7.50000000e-01 3.81739265e-01 7.50000000e-01] [5.00000000e-01 6.31739265e-01 3.23559498e-32] [5.00000000e-01 3.68260735e-01 1.00000000e+00] [7.50000000e-01 6.18260735e-01 2.50000000e-01] [7.50000000e-01 8.81739265e-01 2.50000000e-01]] cellpar = Cell([27.670590496607552, 10.708680198027583, 2.9748440108438983]) forces = [[-2.32103095e-09 -6.59973371e-32 -7.33355669e-32] [ 2.32103095e-09 0.00000000e+00 -3.66677834e-32] [ 2.32103095e-09 -1.31994674e-31 -7.33355669e-32] [-2.32103095e-09 0.00000000e+00 -4.40013401e-31] [-2.32103095e-09 2.63989349e-31 -7.33355669e-32] [ 2.32103095e-09 0.00000000e+00 2.20006701e-31] [ 2.32103095e-09 6.59973371e-32 7.33355669e-32] [-2.32103095e-09 0.00000000e+00 3.66677834e-32] [-2.32103095e-09 -1.31994674e-31 -7.33355669e-32] [ 2.32103095e-09 -1.31994674e-31 0.00000000e+00] [ 2.32103095e-09 0.00000000e+00 0.00000000e+00] [-2.32103095e-09 -6.59973371e-32 -1.46671134e-31] [-2.32103095e-09 0.00000000e+00 0.00000000e+00] [ 2.32103095e-09 0.00000000e+00 0.00000000e+00] [ 2.32103095e-09 0.00000000e+00 4.81264657e-32] [-2.32103095e-09 -6.59973371e-32 3.30010051e-31] [-9.51383165e-10 -1.97992011e-31 -2.20006701e-31] [ 9.51383165e-10 -1.31994674e-31 7.33355669e-32] [ 9.51383165e-10 3.95984023e-31 -7.33355669e-32] [-9.51383165e-10 1.31994674e-31 -3.66677834e-32] [-9.51383165e-10 -7.91968046e-31 0.00000000e+00] [ 9.51383165e-10 -2.63989349e-31 0.00000000e+00] [ 9.51383165e-10 -3.29986686e-31 0.00000000e+00] [-9.51383165e-10 -1.31994674e-31 -3.66677834e-32] [-9.51383165e-10 -1.31994674e-31 -3.66677834e-32] [ 9.51383165e-10 5.27978697e-31 3.66677834e-32] [ 9.51383165e-10 1.31994674e-31 3.66677834e-32] [-9.51383165e-10 1.31994674e-31 -2.20006701e-31] [-9.51383165e-10 -2.63989349e-31 0.00000000e+00] [ 9.51383165e-10 -2.63989349e-31 1.46671134e-31] [ 9.51383165e-10 1.31994674e-31 5.50016751e-32] [-9.51383165e-10 -2.63989349e-31 -1.83338917e-31] [ 0.00000000e+00 -4.79025439e-11 0.00000000e+00] [-1.36426544e-30 4.79025439e-11 4.40013401e-31] [ 1.36426544e-30 4.79025439e-11 2.93342267e-31] [ 0.00000000e+00 -4.79025439e-11 2.05339587e-30] [-1.36426544e-30 -4.79025439e-11 -1.02669794e-30] [ 0.00000000e+00 4.79025439e-11 2.93342267e-31] [ 0.00000000e+00 4.79025439e-11 2.93342267e-31] [ 1.36426544e-30 -4.79025439e-11 1.46671134e-30] [-2.04639816e-30 -4.79025439e-11 1.46671134e-31] [ 6.82132721e-31 4.79025439e-11 1.46671134e-31] [-1.02319908e-30 4.79025439e-11 0.00000000e+00] [-6.82132721e-31 -4.79025439e-11 2.20006701e-31] [-6.82132721e-31 -4.79025439e-11 -1.46671134e-31] [-6.82132721e-31 4.79025439e-11 -1.46671134e-31] [ 2.04639816e-30 4.79025439e-11 -2.20006701e-31] [-2.38746452e-30 -4.79025439e-11 0.00000000e+00]] stress = [ 5.65244554e-11 5.46738661e-11 -9.03182985e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.1843397687860904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0