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 13:32:47 375.807151 37.8788 BFGS: 1 13:32:47 373.177942 37.6986 BFGS: 2 13:32:47 370.674087 37.5125 BFGS: 3 13:32:47 368.204125 37.3257 BFGS: 4 13:32:47 365.750013 37.1392 BFGS: 5 13:32:47 363.305386 36.9533 BFGS: 6 13:32:47 360.867256 36.7682 BFGS: 7 13:32:47 358.433861 36.5839 BFGS: 8 13:32:47 356.004227 36.4004 BFGS: 9 13:32:47 353.577695 36.2178 BFGS: 10 13:32:47 351.153968 36.0362 BFGS: 11 13:32:47 348.732902 35.8555 BFGS: 12 13:32:47 346.314502 35.6757 BFGS: 13 13:32:47 343.898849 35.4969 BFGS: 14 13:32:47 341.486096 35.3190 BFGS: 15 13:32:47 339.076428 35.1421 BFGS: 16 13:32:47 336.670063 34.9661 BFGS: 17 13:32:47 334.267225 34.7910 BFGS: 18 13:32:47 331.868154 34.6169 BFGS: 19 13:32:48 329.473087 34.4436 BFGS: 20 13:32:48 327.082262 34.2713 BFGS: 21 13:32:48 324.695929 34.0999 BFGS: 22 13:32:48 322.314290 33.9292 BFGS: 23 13:32:48 319.937578 33.7595 BFGS: 24 13:32:48 317.566014 33.5905 BFGS: 25 13:32:48 315.199810 33.4224 BFGS: 26 13:32:48 312.839172 33.2550 BFGS: 27 13:32:48 310.484298 33.0885 BFGS: 28 13:32:48 308.135382 32.9227 BFGS: 29 13:32:48 305.792628 32.7577 BFGS: 30 13:32:48 303.456182 32.5934 BFGS: 31 13:32:48 301.126241 32.4298 BFGS: 32 13:32:48 298.802978 32.2670 BFGS: 33 13:32:48 296.486559 32.1048 BFGS: 34 13:32:48 294.177146 31.9434 BFGS: 35 13:32:48 291.874896 31.7827 BFGS: 36 13:32:48 289.579960 31.6226 BFGS: 37 13:32:48 287.292485 31.4632 BFGS: 38 13:32:48 285.012612 31.3045 BFGS: 39 13:32:48 282.740487 31.1465 BFGS: 40 13:32:48 280.476221 30.9891 BFGS: 41 13:32:48 278.219949 30.8324 BFGS: 42 13:32:48 275.971792 30.6763 BFGS: 43 13:32:48 273.731897 30.5209 BFGS: 44 13:32:48 271.500314 30.3661 BFGS: 45 13:32:48 269.277167 30.2120 BFGS: 46 13:32:48 267.062533 30.0585 BFGS: 47 13:32:48 264.856544 29.9056 BFGS: 48 13:32:48 262.659285 29.7534 BFGS: 49 13:32:48 260.470838 29.6019 BFGS: 50 13:32:48 258.291309 29.4510 BFGS: 51 13:32:48 256.120707 29.3007 BFGS: 52 13:32:48 253.959128 29.1511 BFGS: 53 13:32:48 251.806636 29.0021 BFGS: 54 13:32:48 249.663287 28.8538 BFGS: 55 13:32:48 247.529135 28.7061 BFGS: 56 13:32:48 245.404239 28.5591 BFGS: 57 13:32:48 243.288617 28.4126 BFGS: 58 13:32:48 241.182384 28.2669 BFGS: 59 13:32:48 239.085399 28.1218 BFGS: 60 13:32:49 236.997817 27.9774 BFGS: 61 13:32:49 234.919633 27.8335 BFGS: 62 13:32:49 232.850879 27.6903 BFGS: 63 13:32:49 230.791572 27.5478 BFGS: 64 13:32:49 228.741724 27.4059 BFGS: 65 13:32:49 226.701341 27.2647 BFGS: 66 13:32:49 224.670429 27.1240 BFGS: 67 13:32:49 222.648988 26.9841 BFGS: 68 13:32:49 220.637014 26.8448 BFGS: 69 13:32:49 218.634502 26.7061 BFGS: 70 13:32:49 216.641441 26.5680 BFGS: 71 13:32:49 214.657819 26.4306 BFGS: 72 13:32:49 212.683619 26.2939 BFGS: 73 13:32:49 210.718825 26.1578 BFGS: 74 13:32:49 208.763480 26.0224 BFGS: 75 13:32:49 206.817424 25.8875 BFGS: 76 13:32:49 204.880703 25.7533 BFGS: 77 13:32:49 202.953292 25.6198 BFGS: 78 13:32:49 201.035162 25.4868 BFGS: 79 13:32:49 199.126301 25.3546 BFGS: 80 13:32:49 197.226656 25.2230 BFGS: 81 13:32:49 195.336187 25.0920 BFGS: 82 13:32:49 193.454886 24.9617 BFGS: 83 13:32:49 191.582723 24.8320 BFGS: 84 13:32:49 189.719669 24.7029 BFGS: 85 13:32:49 187.865697 24.5745 BFGS: 86 13:32:49 186.020782 24.4468 BFGS: 87 13:32:49 184.184900 24.3196 BFGS: 88 13:32:49 182.358027 24.1931 BFGS: 89 13:32:49 180.540142 24.0672 BFGS: 90 13:32:49 178.731226 23.9419 BFGS: 91 13:32:49 176.931260 23.8172 BFGS: 92 13:32:49 175.140226 23.6930 BFGS: 93 13:32:49 173.358176 23.5695 BFGS: 94 13:32:49 171.584922 23.4465 BFGS: 95 13:32:49 169.820571 23.3241 BFGS: 96 13:32:49 168.065077 23.2023 BFGS: 97 13:32:49 166.318438 23.0810 BFGS: 98 13:32:50 164.580639 22.9602 BFGS: 99 13:32:50 162.851663 22.8400 BFGS: 100 13:32:50 161.131493 22.7203 BFGS: 101 13:32:50 159.420112 22.6011 BFGS: 102 13:32:50 157.717500 22.4825 BFGS: 103 13:32:50 156.023639 22.3644 BFGS: 104 13:32:50 154.338507 22.2468 BFGS: 105 13:32:50 152.662082 22.1297 BFGS: 106 13:32:50 150.994342 22.0132 BFGS: 107 13:32:50 149.335262 21.8972 BFGS: 108 13:32:50 147.684819 21.7817 BFGS: 109 13:32:50 146.042986 21.6667 BFGS: 110 13:32:50 144.409737 21.5522 BFGS: 111 13:32:50 142.785046 21.4383 BFGS: 112 13:32:50 141.168883 21.3249 BFGS: 113 13:32:50 139.561221 21.2120 BFGS: 114 13:32:50 137.962030 21.0996 BFGS: 115 13:32:50 136.371282 20.9877 BFGS: 116 13:32:50 134.788947 20.8764 BFGS: 117 13:32:50 133.214993 20.7656 BFGS: 118 13:32:50 131.649392 20.6552 BFGS: 119 13:32:50 130.092111 20.5454 BFGS: 120 13:32:50 128.543120 20.4361 BFGS: 121 13:32:50 127.002387 20.3273 BFGS: 122 13:32:50 125.469882 20.2191 BFGS: 123 13:32:50 123.945586 20.1113 BFGS: 124 13:32:50 122.429435 20.0040 BFGS: 125 13:32:50 120.921433 19.8972 BFGS: 126 13:32:50 119.421513 19.7908 BFGS: 127 13:32:50 117.929663 19.6850 BFGS: 128 13:32:50 116.445851 19.5796 BFGS: 129 13:32:50 114.970045 19.4747 BFGS: 130 13:32:50 113.502215 19.3703 BFGS: 131 13:32:50 112.042329 19.2663 BFGS: 132 13:32:50 110.590356 19.1628 BFGS: 133 13:32:50 109.146268 19.0597 BFGS: 134 13:32:50 107.710029 18.9571 BFGS: 135 13:32:50 106.281610 18.8549 BFGS: 136 13:32:51 104.860997 18.7532 BFGS: 137 13:32:51 103.448127 18.6520 BFGS: 138 13:32:51 102.042988 18.5511 BFGS: 139 13:32:51 100.645548 18.4507 BFGS: 140 13:32:51 99.255778 18.3508 BFGS: 141 13:32:51 97.873678 18.2513 BFGS: 142 13:32:51 96.499155 18.1522 BFGS: 143 13:32:51 95.132213 18.0536 BFGS: 144 13:32:51 93.772822 17.9554 BFGS: 145 13:32:51 92.420986 17.8576 BFGS: 146 13:32:51 91.076604 17.7603 BFGS: 147 13:32:51 89.739755 17.6634 BFGS: 148 13:32:51 88.410254 17.5670 BFGS: 149 13:32:51 87.088172 17.4710 BFGS: 150 13:32:51 85.773477 17.3755 BFGS: 151 13:32:51 84.466141 17.2804 BFGS: 152 13:32:51 83.166136 17.1858 BFGS: 153 13:32:51 81.873433 17.0917 BFGS: 154 13:32:51 80.588021 16.9981 BFGS: 155 13:32:51 79.309835 16.9049 BFGS: 156 13:32:51 78.038868 16.8123 BFGS: 157 13:32:51 76.775092 16.7201 BFGS: 158 13:32:51 75.518478 16.6284 BFGS: 159 13:32:51 74.268998 16.5372 BFGS: 160 13:32:51 73.026621 16.4465 BFGS: 161 13:32:51 71.791317 16.3563 BFGS: 162 13:32:51 70.563055 16.2666 BFGS: 163 13:32:51 69.341803 16.1774 BFGS: 164 13:32:51 68.127530 16.0887 BFGS: 165 13:32:51 66.920201 16.0005 BFGS: 166 13:32:51 65.719784 15.9127 BFGS: 167 13:32:51 64.526277 15.8255 BFGS: 168 13:32:51 63.339568 15.7387 BFGS: 169 13:32:51 62.159669 15.6523 BFGS: 170 13:32:51 60.986541 15.5664 BFGS: 171 13:32:51 59.820150 15.4810 BFGS: 172 13:32:51 58.660460 15.3961 BFGS: 173 13:32:51 57.507433 15.3115 BFGS: 174 13:32:51 56.361049 15.2275 BFGS: 175 13:32:51 55.221239 15.1438 BFGS: 176 13:32:51 54.087984 15.0606 BFGS: 177 13:32:51 52.961246 14.9778 BFGS: 178 13:32:51 51.841021 14.8955 BFGS: 179 13:32:51 50.727216 14.8135 BFGS: 180 13:32:51 49.619823 14.7319 BFGS: 181 13:32:51 48.518808 14.6507 BFGS: 182 13:32:51 47.424140 14.5699 BFGS: 183 13:32:51 46.335786 14.4894 BFGS: 184 13:32:51 45.253715 14.4094 BFGS: 185 13:32:51 44.177895 14.3296 BFGS: 186 13:32:52 43.108298 14.2503 BFGS: 187 13:32:52 42.044894 14.1712 BFGS: 188 13:32:52 40.987653 14.0925 BFGS: 189 13:32:52 39.936553 14.0142 BFGS: 190 13:32:52 38.891553 13.9361 BFGS: 191 13:32:52 37.852635 13.8584 BFGS: 192 13:32:52 36.819772 13.7810 BFGS: 193 13:32:52 35.792938 13.7039 BFGS: 194 13:32:52 34.772107 13.6272 BFGS: 195 13:32:52 33.757252 13.5507 BFGS: 196 13:32:52 32.748350 13.4746 BFGS: 197 13:32:52 31.745374 13.3987 BFGS: 198 13:32:52 30.748315 13.3232 BFGS: 199 13:32:52 29.757109 13.2480 BFGS: 200 13:32:52 28.771770 13.1731 BFGS: 201 13:32:52 27.792270 13.0986 BFGS: 202 13:32:52 26.818538 13.0244 BFGS: 203 13:32:52 25.850582 12.9504 BFGS: 204 13:32:52 24.888376 12.8768 BFGS: 205 13:32:52 23.931897 12.8035 BFGS: 206 13:32:52 22.981118 12.7305 BFGS: 207 13:32:52 22.036013 12.6578 BFGS: 208 13:32:52 21.096571 12.5854 BFGS: 209 13:32:52 20.162768 12.5135 BFGS: 210 13:32:52 19.234530 12.4417 BFGS: 211 13:32:52 18.311862 12.3703 BFGS: 212 13:32:52 17.394738 12.2992 BFGS: 213 13:32:52 16.483132 12.2284 BFGS: 214 13:32:52 15.577018 12.1579 BFGS: 215 13:32:52 14.676369 12.0877 BFGS: 216 13:32:52 13.781159 12.0178 BFGS: 217 13:32:52 12.891362 11.9483 BFGS: 218 13:32:52 12.006952 11.8790 BFGS: 219 13:32:52 11.127902 11.8101 BFGS: 220 13:32:52 10.254185 11.7415 BFGS: 221 13:32:52 9.385774 11.6731 BFGS: 222 13:32:52 8.522645 11.6051 BFGS: 223 13:32:52 7.664783 11.5374 BFGS: 224 13:32:52 6.812135 11.4700 BFGS: 225 13:32:52 5.964687 11.4029 BFGS: 226 13:32:52 5.122413 11.3362 BFGS: 227 13:32:52 4.285287 11.2697 BFGS: 228 13:32:52 3.453281 11.2035 BFGS: 229 13:32:52 2.626370 11.1377 BFGS: 230 13:32:52 1.804540 11.0722 BFGS: 231 13:32:52 0.987737 11.0070 BFGS: 232 13:32:52 0.175949 10.9421 BFGS: 233 13:32:52 -0.630819 10.8776 BFGS: 234 13:32:52 -1.432666 10.8133 BFGS: 235 13:32:52 -2.229575 10.7495 BFGS: 236 13:32:53 -3.021572 10.6859 BFGS: 237 13:32:53 -3.808640 10.6228 BFGS: 238 13:32:53 -4.590896 10.5599 BFGS: 239 13:32:53 -5.368318 10.4974 BFGS: 240 13:32:53 -6.140933 10.4353 BFGS: 241 13:32:53 -6.908766 10.3735 BFGS: 242 13:32:53 -7.671841 10.3120 BFGS: 243 13:32:53 -8.430170 10.2510 BFGS: 244 13:32:53 -9.183809 10.1903 BFGS: 245 13:32:53 -9.932765 10.1300 BFGS: 246 13:32:53 -10.677065 10.0700 BFGS: 247 13:32:53 -11.416732 10.0105 BFGS: 248 13:32:53 -12.151791 9.9513 BFGS: 249 13:32:53 -12.882266 9.8924 BFGS: 250 13:32:53 -13.608181 9.8340 BFGS: 251 13:32:53 -14.329559 9.7759 BFGS: 252 13:32:53 -15.046425 9.7181 BFGS: 253 13:32:53 -15.758801 9.6607 BFGS: 254 13:32:53 -16.466710 9.6037 BFGS: 255 13:32:53 -17.170175 9.5469 BFGS: 256 13:32:53 -17.869218 9.4905 BFGS: 257 13:32:53 -18.563861 9.4345 BFGS: 258 13:32:53 -19.254125 9.3787 BFGS: 259 13:32:53 -19.940017 9.3232 BFGS: 260 13:32:53 -20.621591 9.2680 BFGS: 261 13:32:53 -21.298848 9.2130 BFGS: 262 13:32:53 -21.971811 9.1584 BFGS: 263 13:32:53 -22.640498 9.1040 BFGS: 264 13:32:53 -23.304929 9.0498 BFGS: 265 13:32:53 -23.965125 8.9959 BFGS: 266 13:32:53 -24.621105 8.9422 BFGS: 267 13:32:53 -25.272888 8.8888 BFGS: 268 13:32:53 -25.920493 8.8356 BFGS: 269 13:32:53 -26.563939 8.7826 BFGS: 270 13:32:53 -27.203245 8.7298 BFGS: 271 13:32:53 -27.838430 8.6773 BFGS: 272 13:32:54 -28.469511 8.6250 BFGS: 273 13:32:54 -29.096508 8.5730 BFGS: 274 13:32:54 -29.719440 8.5211 BFGS: 275 13:32:54 -30.338323 8.4695 BFGS: 276 13:32:54 -30.953177 8.4181 BFGS: 277 13:32:54 -31.564005 8.3670 BFGS: 278 13:32:54 -32.170858 8.3161 BFGS: 279 13:32:54 -32.773735 8.2654 BFGS: 280 13:32:54 -33.372653 8.2149 BFGS: 281 13:32:54 -33.967633 8.1647 BFGS: 282 13:32:54 -34.558690 8.1147 BFGS: 283 13:32:54 -35.145843 8.0649 BFGS: 284 13:32:54 -35.729110 8.0153 BFGS: 285 13:32:54 -36.308508 7.9660 BFGS: 286 13:32:54 -36.884056 7.9169 BFGS: 287 13:32:54 -37.455770 7.8680 BFGS: 288 13:32:54 -38.023668 7.8194 BFGS: 289 13:32:54 -38.587765 7.7709 BFGS: 290 13:32:54 -39.148085 7.7227 BFGS: 291 13:32:54 -39.704642 7.6748 BFGS: 292 13:32:54 -40.257451 7.6270 BFGS: 293 13:32:54 -40.806532 7.5795 BFGS: 294 13:32:54 -41.351900 7.5322 BFGS: 295 13:32:54 -41.893574 7.4851 BFGS: 296 13:32:54 -42.431571 7.4382 BFGS: 297 13:32:54 -42.965908 7.3916 BFGS: 298 13:32:54 -43.496602 7.3451 BFGS: 299 13:32:54 -44.023670 7.2989 BFGS: 300 13:32:54 -44.547131 7.2529 BFGS: 301 13:32:54 -45.067002 7.2071 BFGS: 302 13:32:54 -45.583300 7.1615 BFGS: 303 13:32:54 -46.096044 7.1161 BFGS: 304 13:32:54 -46.605251 7.0709 BFGS: 305 13:32:54 -47.110909 7.0260 BFGS: 306 13:32:54 -47.613040 6.9814 BFGS: 307 13:32:54 -48.111757 6.9368 BFGS: 308 13:32:54 -48.607012 6.8926 BFGS: 309 13:32:54 -49.098817 6.8485 BFGS: 310 13:32:54 -49.587145 6.8048 BFGS: 311 13:32:54 -50.072137 6.7612 BFGS: 312 13:32:54 -50.553746 6.7178 BFGS: 313 13:32:54 -51.031992 6.6747 BFGS: 314 13:32:55 -51.506897 6.6318 BFGS: 315 13:32:55 -51.978482 6.5891 BFGS: 316 13:32:55 -52.446769 6.5467 BFGS: 317 13:32:55 -52.911779 6.5046 BFGS: 318 13:32:55 -53.373535 6.4626 BFGS: 319 13:32:55 -53.832059 6.4210 BFGS: 320 13:32:55 -54.287374 6.3795 BFGS: 321 13:32:55 -54.739500 6.3384 BFGS: 322 13:32:55 -55.188461 6.2974 BFGS: 323 13:32:55 -55.634278 6.2567 BFGS: 324 13:32:55 -56.076970 6.2163 BFGS: 325 13:32:55 -56.516565 6.1760 BFGS: 326 13:32:55 -56.953080 6.1361 BFGS: 327 13:32:55 -57.386538 6.0963 BFGS: 328 13:32:55 -57.816958 6.0568 BFGS: 329 13:32:55 -58.244360 6.0175 BFGS: 330 13:32:55 -58.668765 5.9784 BFGS: 331 13:32:55 -59.090190 5.9395 BFGS: 332 13:32:55 -59.508640 5.9009 BFGS: 333 13:32:55 -59.924164 5.8624 BFGS: 334 13:32:55 -60.336763 5.8242 BFGS: 335 13:32:55 -60.746455 5.7861 BFGS: 336 13:32:55 -61.153256 5.7483 BFGS: 337 13:32:55 -61.557183 5.7106 BFGS: 338 13:32:55 -61.958251 5.6731 BFGS: 339 13:32:55 -62.356475 5.6358 BFGS: 340 13:32:55 -62.751871 5.5987 BFGS: 341 13:32:55 -63.144453 5.5618 BFGS: 342 13:32:55 -63.534236 5.5250 BFGS: 343 13:32:55 -63.921233 5.4885 BFGS: 344 13:32:55 -64.305458 5.4521 BFGS: 345 13:32:55 -64.686926 5.4158 BFGS: 346 13:32:55 -65.065649 5.3797 BFGS: 347 13:32:55 -65.441642 5.3439 BFGS: 348 13:32:55 -65.814918 5.3081 BFGS: 349 13:32:55 -66.185476 5.2726 BFGS: 350 13:32:55 -66.553358 5.2372 BFGS: 351 13:32:55 -66.918563 5.2020 BFGS: 352 13:32:55 -67.281104 5.1669 BFGS: 353 13:32:55 -67.640996 5.1320 BFGS: 354 13:32:55 -67.998250 5.0973 BFGS: 355 13:32:55 -68.352882 5.0627 BFGS: 356 13:32:56 -68.704904 5.0283 BFGS: 357 13:32:56 -69.054330 4.9940 BFGS: 358 13:32:56 -69.401174 4.9600 BFGS: 359 13:32:56 -69.745450 4.9261 BFGS: 360 13:32:56 -70.087171 4.8923 BFGS: 361 13:32:56 -70.426351 4.8588 BFGS: 362 13:32:56 -70.763005 4.8254 BFGS: 363 13:32:56 -71.097147 4.7921 BFGS: 364 13:32:56 -71.428789 4.7591 BFGS: 365 13:32:56 -71.757947 4.7262 BFGS: 366 13:32:56 -72.084634 4.6934 BFGS: 367 13:32:56 -72.408864 4.6609 BFGS: 368 13:32:56 -72.730651 4.6285 BFGS: 369 13:32:56 -73.050009 4.5963 BFGS: 370 13:32:56 -73.366952 4.5642 BFGS: 371 13:32:56 -73.681493 4.5323 BFGS: 372 13:32:56 -73.993646 4.5006 BFGS: 373 13:32:56 -74.303424 4.4691 BFGS: 374 13:32:56 -74.610841 4.4377 BFGS: 375 13:32:56 -74.915911 4.4065 BFGS: 376 13:32:56 -75.218645 4.3755 BFGS: 377 13:32:56 -75.519058 4.3446 BFGS: 378 13:32:56 -75.817162 4.3139 BFGS: 379 13:32:56 -76.112970 4.2834 BFGS: 380 13:32:56 -76.406494 4.2530 BFGS: 381 13:32:56 -76.697749 4.2229 BFGS: 382 13:32:56 -76.986745 4.1929 BFGS: 383 13:32:56 -77.273481 4.1630 BFGS: 384 13:32:56 -77.558000 4.1334 BFGS: 385 13:32:56 -77.840298 4.1039 BFGS: 386 13:32:56 -78.120387 4.0746 BFGS: 387 13:32:56 -78.398280 4.0454 BFGS: 388 13:32:56 -78.673988 4.0164 BFGS: 389 13:32:56 -78.947524 3.9876 BFGS: 390 13:32:56 -79.218900 3.9590 BFGS: 391 13:32:56 -79.488127 3.9305 BFGS: 392 13:32:56 -79.755218 3.9022 BFGS: 393 13:32:56 -80.020184 3.8741 BFGS: 394 13:32:56 -80.283037 3.8461 BFGS: 395 13:32:56 -80.543788 3.8183 BFGS: 396 13:32:56 -80.802451 3.7907 BFGS: 397 13:32:57 -81.059034 3.7632 BFGS: 398 13:32:57 -81.313551 3.7359 BFGS: 399 13:32:57 -81.566013 3.7088 BFGS: 400 13:32:57 -81.816431 3.6818 BFGS: 401 13:32:57 -82.064748 3.6550 BFGS: 402 13:32:57 -82.311118 3.6283 BFGS: 403 13:32:57 -82.555476 3.6018 BFGS: 404 13:32:57 -82.797833 3.5754 BFGS: 405 13:32:57 -83.038171 3.5492 BFGS: 406 13:32:57 -83.276562 3.5231 BFGS: 407 13:32:57 -83.512985 3.4971 BFGS: 408 13:32:57 -83.747450 3.4713 BFGS: 409 13:32:57 -83.979968 3.4456 BFGS: 410 13:32:57 -84.210549 3.4200 BFGS: 411 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13:33:00 -94.204272 2.2013 BFGS: 466 13:33:00 -94.342372 2.1824 BFGS: 467 13:33:00 -94.479078 2.1636 BFGS: 468 13:33:00 -94.614430 2.1448 BFGS: 469 13:33:00 -94.748420 2.1262 BFGS: 470 13:33:00 -94.881042 2.1077 BFGS: 471 13:33:00 -95.012336 2.0893 BFGS: 472 13:33:00 -95.142293 2.0710 BFGS: 473 13:33:00 -95.270923 2.0528 BFGS: 474 13:33:01 -95.398232 2.0347 BFGS: 475 13:33:01 -95.524230 2.0167 BFGS: 476 13:33:01 -95.648925 1.9988 BFGS: 477 13:33:01 -95.772325 1.9810 BFGS: 478 13:33:01 -95.894437 1.9633 BFGS: 479 13:33:01 -96.015271 1.9457 BFGS: 480 13:33:01 -96.134834 1.9282 BFGS: 481 13:33:01 -96.253134 1.9108 BFGS: 482 13:33:01 -96.370179 1.8935 BFGS: 483 13:33:01 -96.485976 1.8763 BFGS: 484 13:33:01 -96.600534 1.8592 BFGS: 485 13:33:01 -96.713861 1.8422 BFGS: 486 13:33:01 -96.825964 1.8253 BFGS: 487 13:33:01 -96.936851 1.8085 BFGS: 488 13:33:01 -97.046529 1.7917 BFGS: 489 13:33:01 -97.155006 1.7751 BFGS: 490 13:33:01 -97.262291 1.7586 BFGS: 491 13:33:01 -97.368389 1.7422 BFGS: 492 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0.7078 BFGS: 572 13:33:05 -102.692929 0.6979 BFGS: 573 13:33:05 -102.726065 0.6880 BFGS: 574 13:33:05 -102.758579 0.6782 BFGS: 575 13:33:05 -102.790477 0.6685 BFGS: 576 13:33:05 -102.821766 0.6588 BFGS: 577 13:33:05 -102.852451 0.6492 BFGS: 578 13:33:05 -102.882539 0.6396 BFGS: 579 13:33:05 -102.912036 0.6302 BFGS: 580 13:33:05 -102.940947 0.6207 BFGS: 581 13:33:05 -102.969281 0.6114 BFGS: 582 13:33:06 -102.997041 0.6021 BFGS: 583 13:33:06 -103.024236 0.5928 BFGS: 584 13:33:06 -103.050870 0.5836 BFGS: 585 13:33:07 -103.076951 0.5745 BFGS: 586 13:33:07 -103.102485 0.5655 BFGS: 587 13:33:07 -103.127478 0.5565 BFGS: 588 13:33:07 -103.151936 0.5475 BFGS: 589 13:33:07 -103.175866 0.5387 BFGS: 590 13:33:07 -103.199275 0.5299 BFGS: 591 13:33:07 -103.222168 0.5211 BFGS: 592 13:33:07 -103.244553 0.5124 BFGS: 593 13:33:07 -103.266436 0.5038 BFGS: 594 13:33:07 -103.287823 0.4953 BFGS: 595 13:33:08 -103.308722 0.4868 BFGS: 596 13:33:08 -103.329138 0.4783 BFGS: 597 13:33:08 -103.349079 0.4700 BFGS: 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756 13:33:15 -104.846709 0.0135 BFGS: 757 13:33:15 -104.846719 0.0132 BFGS: 758 13:33:15 -104.846780 0.0132 BFGS: 759 13:33:15 -104.846808 0.0133 BFGS: 760 13:33:15 -104.846852 0.0124 BFGS: 761 13:33:15 -104.846887 0.0132 BFGS: 762 13:33:15 -104.846932 0.0142 BFGS: 763 13:33:15 -104.846995 0.0151 BFGS: 764 13:33:15 -104.847117 0.0155 BFGS: 765 13:33:15 -104.847322 0.0145 BFGS: 766 13:33:15 -104.847574 0.0114 BFGS: 767 13:33:15 -104.847747 0.0101 BFGS: 768 13:33:15 -104.847824 0.0106 BFGS: 769 13:33:15 -104.847881 0.0097 BFGS: 770 13:33:15 -104.847974 0.0076 BFGS: 771 13:33:15 -104.848106 0.0078 BFGS: 772 13:33:15 -104.848226 0.0099 BFGS: 773 13:33:15 -104.848282 0.0077 BFGS: 774 13:33:15 -104.848299 0.0044 BFGS: 775 13:33:15 -104.848305 0.0018 BFGS: 776 13:33:15 -104.848308 0.0004 BFGS: 777 13:33:15 -104.848309 0.0002 BFGS: 778 13:33:15 -104.848309 0.0000 BFGS: 779 13:33:16 -104.848309 0.0000 BFGS: 780 13:33:16 -104.848309 0.0000 BFGS: 781 13:33:16 -104.848309 0.0000 BFGS: 782 13:33:16 -104.848309 0.0000 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