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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== 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 14:39:14 739.852691 69.652791 BFGS: 1 14:39:14 734.603208 69.241222 BFGS: 2 14:39:14 729.653940 68.823655 BFGS: 3 14:39:14 724.731397 68.412330 BFGS: 4 14:39:14 719.808839 67.997712 BFGS: 5 14:39:15 714.911655 67.587371 BFGS: 6 14:39:15 710.013371 67.177531 BFGS: 7 14:39:15 705.119459 66.769744 BFGS: 8 14:39:15 700.226748 66.363555 BFGS: 9 14:39:15 695.336806 65.959199 BFGS: 10 14:39:15 690.450370 65.556658 BFGS: 11 14:39:15 685.568848 65.155988 BFGS: 12 14:39:15 680.693575 64.757220 BFGS: 13 14:39:15 675.825943 64.360381 BFGS: 14 14:39:15 670.967283 63.965495 BFGS: 15 14:39:15 666.118879 63.572586 BFGS: 16 14:39:15 661.281938 63.181676 BFGS: 17 14:39:15 656.457599 62.792782 BFGS: 18 14:39:15 651.646918 62.405922 BFGS: 19 14:39:15 646.850883 62.021108 BFGS: 20 14:39:15 642.070411 61.638353 BFGS: 21 14:39:15 637.306346 61.257668 BFGS: 22 14:39:15 632.559473 60.879061 BFGS: 23 14:39:15 627.830515 60.502543 BFGS: 24 14:39:15 623.120139 60.128116 BFGS: 25 14:39:15 618.428951 59.755788 BFGS: 26 14:39:15 613.757517 59.385561 BFGS: 27 14:39:16 609.106346 59.017438 BFGS: 28 14:39:16 604.475911 58.651421 BFGS: 29 14:39:16 599.866636 58.287509 BFGS: 30 14:39:16 595.278911 57.925702 BFGS: 31 14:39:16 590.713084 57.565998 BFGS: 32 14:39:16 586.169475 57.208397 BFGS: 33 14:39:16 581.648368 56.852892 BFGS: 34 14:39:16 577.150019 56.499482 BFGS: 35 14:39:16 572.674657 56.148161 BFGS: 36 14:39:16 568.222482 55.798925 BFGS: 37 14:39:16 563.793674 55.451767 BFGS: 38 14:39:16 559.388387 55.106682 BFGS: 39 14:39:16 555.006757 54.763663 BFGS: 40 14:39:16 550.648896 54.422701 BFGS: 41 14:39:16 546.314903 54.083790 BFGS: 42 14:39:16 542.004857 53.746922 BFGS: 43 14:39:16 537.718821 53.412087 BFGS: 44 14:39:16 533.456847 53.079277 BFGS: 45 14:39:16 529.218968 52.748483 BFGS: 46 14:39:16 525.005209 52.419695 BFGS: 47 14:39:16 520.815581 52.092904 BFGS: 48 14:39:17 516.650084 51.768100 BFGS: 49 14:39:17 512.508710 51.445272 BFGS: 50 14:39:17 508.391441 51.124412 BFGS: 51 14:39:17 504.298246 50.805507 BFGS: 52 14:39:17 500.229090 50.488546 BFGS: 53 14:39:17 496.183932 50.173520 BFGS: 54 14:39:17 492.162720 49.860418 BFGS: 55 14:39:17 488.165401 49.549228 BFGS: 56 14:39:17 484.191911 49.239939 BFGS: 57 14:39:17 480.242184 48.932541 BFGS: 58 14:39:17 476.316146 48.627021 BFGS: 59 14:39:17 472.413722 48.323369 BFGS: 60 14:39:17 468.534830 48.021574 BFGS: 61 14:39:17 464.679385 47.721623 BFGS: 62 14:39:17 460.847305 47.423508 BFGS: 63 14:39:17 457.038486 47.127212 BFGS: 64 14:39:17 453.252840 46.832727 BFGS: 65 14:39:17 449.490269 46.540042 BFGS: 66 14:39:17 445.750673 46.249143 BFGS: 67 14:39:17 442.033951 45.960022 BFGS: 68 14:39:17 438.339999 45.672665 BFGS: 69 14:39:17 434.668711 45.387062 BFGS: 70 14:39:18 431.019980 45.103201 BFGS: 71 14:39:18 427.393697 44.821071 BFGS: 72 14:39:18 423.789751 44.540660 BFGS: 73 14:39:18 420.208031 44.261957 BFGS: 74 14:39:18 416.648426 43.984952 BFGS: 75 14:39:18 413.110821 43.709632 BFGS: 76 14:39:18 409.595105 43.435988 BFGS: 77 14:39:18 406.101161 43.164006 BFGS: 78 14:39:18 402.628875 42.893678 BFGS: 79 14:39:18 399.178132 42.624991 BFGS: 80 14:39:18 395.748816 42.357935 BFGS: 81 14:39:18 392.340810 42.092499 BFGS: 82 14:39:18 388.953999 41.828672 BFGS: 83 14:39:18 385.588266 41.566442 BFGS: 84 14:39:18 382.243497 41.305801 BFGS: 85 14:39:18 378.919570 41.046736 BFGS: 86 14:39:18 375.616372 40.789238 BFGS: 87 14:39:18 372.333787 40.533296 BFGS: 88 14:39:18 369.071698 40.278899 BFGS: 89 14:39:18 365.829990 40.026037 BFGS: 90 14:39:18 362.608549 39.774701 BFGS: 91 14:39:18 359.407257 39.524879 BFGS: 92 14:39:18 356.226004 39.276563 BFGS: 93 14:39:18 353.064668 39.029740 BFGS: 94 14:39:18 349.923140 38.784401 BFGS: 95 14:39:19 346.801302 38.540537 BFGS: 96 14:39:19 343.699045 38.298137 BFGS: 97 14:39:19 340.616254 38.057193 BFGS: 98 14:39:19 337.552817 37.817694 BFGS: 99 14:39:19 334.508622 37.579629 BFGS: 100 14:39:19 331.483559 37.342993 BFGS: 101 14:39:19 328.477516 37.107771 BFGS: 102 14:39:19 325.490384 36.873958 BFGS: 103 14:39:19 322.522050 36.641541 BFGS: 104 14:39:19 319.572408 36.410515 BFGS: 105 14:39:19 316.641349 36.180867 BFGS: 106 14:39:19 313.728764 35.952590 BFGS: 107 14:39:19 310.834547 35.725675 BFGS: 108 14:39:19 307.958591 35.500112 BFGS: 109 14:39:19 305.100790 35.275894 BFGS: 110 14:39:19 302.261039 35.053011 BFGS: 111 14:39:19 299.439233 34.831455 BFGS: 112 14:39:19 296.635267 34.611216 BFGS: 113 14:39:19 293.849040 34.392287 BFGS: 114 14:39:19 291.080446 34.174659 BFGS: 115 14:39:19 288.329384 33.958324 BFGS: 116 14:39:19 285.595752 33.743273 BFGS: 117 14:39:19 282.879450 33.529499 BFGS: 118 14:39:19 280.180378 33.316993 BFGS: 119 14:39:20 277.498436 33.105747 BFGS: 120 14:39:20 274.833525 32.895754 BFGS: 121 14:39:20 272.185549 32.687006 BFGS: 122 14:39:20 269.554406 32.479494 BFGS: 123 14:39:20 266.940003 32.273211 BFGS: 124 14:39:20 264.342242 32.068150 BFGS: 125 14:39:20 261.761027 31.864302 BFGS: 126 14:39:20 259.196265 31.661661 BFGS: 127 14:39:20 256.647861 31.460218 BFGS: 128 14:39:20 254.115719 31.259967 BFGS: 129 14:39:20 251.599747 31.060901 BFGS: 130 14:39:20 249.099854 30.863011 BFGS: 131 14:39:20 246.615947 30.666291 BFGS: 132 14:39:20 244.147934 30.470734 BFGS: 133 14:39:20 241.695727 30.276334 BFGS: 134 14:39:20 239.259234 30.083081 BFGS: 135 14:39:20 236.838366 29.890971 BFGS: 136 14:39:20 234.433033 29.699996 BFGS: 137 14:39:20 232.043151 29.510150 BFGS: 138 14:39:20 229.668626 29.321424 BFGS: 139 14:39:20 227.309374 29.133814 BFGS: 140 14:39:20 224.965309 28.947312 BFGS: 141 14:39:20 222.636346 28.761912 BFGS: 142 14:39:21 220.322397 28.577608 BFGS: 143 14:39:21 218.023377 28.394391 BFGS: 144 14:39:21 215.739203 28.212258 BFGS: 145 14:39:21 213.469791 28.031199 BFGS: 146 14:39:21 211.215060 27.851213 BFGS: 147 14:39:21 208.974921 27.672288 BFGS: 148 14:39:21 206.749295 27.494421 BFGS: 149 14:39:21 204.538100 27.317606 BFGS: 150 14:39:21 202.341255 27.141836 BFGS: 151 14:39:21 200.158679 26.967105 BFGS: 152 14:39:21 197.990291 26.793407 BFGS: 153 14:39:21 195.836012 26.620736 BFGS: 154 14:39:21 193.695761 26.449087 BFGS: 155 14:39:21 191.569460 26.278454 BFGS: 156 14:39:21 189.457029 26.108830 BFGS: 157 14:39:21 187.358390 25.940210 BFGS: 158 14:39:21 185.273467 25.772589 BFGS: 159 14:39:21 183.202180 25.605961 BFGS: 160 14:39:21 181.144453 25.440319 BFGS: 161 14:39:21 179.100210 25.275659 BFGS: 162 14:39:21 177.069373 25.111975 BFGS: 163 14:39:22 175.051868 24.949261 BFGS: 164 14:39:22 173.047619 24.787513 BFGS: 165 14:39:22 171.056550 24.626724 BFGS: 166 14:39:22 169.078587 24.466890 BFGS: 167 14:39:22 167.113656 24.308005 BFGS: 168 14:39:22 165.161681 24.150063 BFGS: 169 14:39:22 163.222589 23.993060 BFGS: 170 14:39:22 161.296307 23.836990 BFGS: 171 14:39:22 159.382763 23.681848 BFGS: 172 14:39:22 157.481884 23.527630 BFGS: 173 14:39:22 155.593595 23.374330 BFGS: 174 14:39:22 153.717827 23.221943 BFGS: 175 14:39:22 151.854507 23.070464 BFGS: 176 14:39:22 150.003564 22.919888 BFGS: 177 14:39:22 148.164927 22.770211 BFGS: 178 14:39:22 146.338525 22.621427 BFGS: 179 14:39:22 144.524288 22.473532 BFGS: 180 14:39:22 142.722145 22.326521 BFGS: 181 14:39:22 140.932027 22.180389 BFGS: 182 14:39:22 139.153866 22.035132 BFGS: 183 14:39:22 137.387589 21.890745 BFGS: 184 14:39:22 135.633130 21.747225 BFGS: 185 14:39:22 133.890418 21.604564 BFGS: 186 14:39:23 132.159387 21.462760 BFGS: 187 14:39:23 130.439968 21.321808 BFGS: 188 14:39:23 128.732093 21.181704 BFGS: 189 14:39:23 127.035696 21.042442 BFGS: 190 14:39:23 125.350708 20.904020 BFGS: 191 14:39:23 123.677064 20.766433 BFGS: 192 14:39:23 122.014695 20.629675 BFGS: 193 14:39:23 120.363538 20.493745 BFGS: 194 14:39:23 118.723524 20.358636 BFGS: 195 14:39:23 117.094589 20.224345 BFGS: 196 14:39:23 115.476667 20.090868 BFGS: 197 14:39:23 113.869693 19.958202 BFGS: 198 14:39:23 112.273602 19.826340 BFGS: 199 14:39:23 110.688329 19.695282 BFGS: 200 14:39:23 109.113811 19.565020 BFGS: 201 14:39:23 107.549983 19.435554 BFGS: 202 14:39:23 105.996780 19.306877 BFGS: 203 14:39:23 104.454140 19.178987 BFGS: 204 14:39:23 102.921999 19.051880 BFGS: 205 14:39:23 101.400295 18.925551 BFGS: 206 14:39:23 99.888964 18.799998 BFGS: 207 14:39:23 98.387948 18.675218 BFGS: 208 14:39:23 96.897178 18.551205 BFGS: 209 14:39:23 95.416595 18.427956 BFGS: 210 14:39:24 93.946137 18.305468 BFGS: 211 14:39:24 92.485743 18.183737 BFGS: 212 14:39:24 91.035352 18.062760 BFGS: 213 14:39:24 89.594902 17.942533 BFGS: 214 14:39:24 88.164334 17.823053 BFGS: 215 14:39:24 86.743587 17.704317 BFGS: 216 14:39:24 85.332600 17.586320 BFGS: 217 14:39:24 83.931315 17.469060 BFGS: 218 14:39:24 82.539670 17.352533 BFGS: 219 14:39:24 81.157608 17.236737 BFGS: 220 14:39:24 79.785068 17.121666 BFGS: 221 14:39:24 78.421993 17.007319 BFGS: 222 14:39:24 77.068322 16.893692 BFGS: 223 14:39:24 75.723998 16.780781 BFGS: 224 14:39:24 74.388963 16.668584 BFGS: 225 14:39:24 73.063159 16.557097 BFGS: 226 14:39:24 71.746528 16.446316 BFGS: 227 14:39:24 70.439013 16.336240 BFGS: 228 14:39:24 69.140557 16.226863 BFGS: 229 14:39:24 67.851102 16.118184 BFGS: 230 14:39:24 66.570592 16.010198 BFGS: 231 14:39:24 65.298971 15.902903 BFGS: 232 14:39:25 64.036186 15.796298 BFGS: 233 14:39:25 62.782174 15.690375 BFGS: 234 14:39:25 61.536882 15.585132 BFGS: 235 14:39:25 60.300259 15.480568 BFGS: 236 14:39:25 59.072243 15.376678 BFGS: 237 14:39:25 57.852784 15.273459 BFGS: 238 14:39:25 56.641824 15.170908 BFGS: 239 14:39:25 55.439310 15.069022 BFGS: 240 14:39:25 54.245188 14.967797 BFGS: 241 14:39:25 53.059404 14.867231 BFGS: 242 14:39:25 51.881904 14.767319 BFGS: 243 14:39:25 50.712634 14.668059 BFGS: 244 14:39:25 49.551543 14.569447 BFGS: 245 14:39:25 48.398575 14.471481 BFGS: 246 14:39:25 47.253679 14.374155 BFGS: 247 14:39:25 46.116803 14.277469 BFGS: 248 14:39:25 44.987894 14.181418 BFGS: 249 14:39:25 43.866899 14.085998 BFGS: 250 14:39:25 42.753771 13.991207 BFGS: 251 14:39:26 41.648453 13.897040 BFGS: 252 14:39:26 40.550894 13.803495 BFGS: 253 14:39:26 39.461045 13.710567 BFGS: 254 14:39:26 38.378855 13.618255 BFGS: 255 14:39:26 37.304274 13.526553 BFGS: 256 14:39:26 36.237251 13.435459 BFGS: 257 14:39:26 35.177736 13.344970 BFGS: 258 14:39:26 34.125680 13.255081 BFGS: 259 14:39:26 33.081034 13.165789 BFGS: 260 14:39:26 32.043749 13.077091 BFGS: 261 14:39:26 31.013775 12.988984 BFGS: 262 14:39:26 29.991064 12.901462 BFGS: 263 14:39:26 28.975567 12.814525 BFGS: 264 14:39:26 27.967238 12.728166 BFGS: 265 14:39:26 26.966027 12.642383 BFGS: 266 14:39:26 25.971887 12.557173 BFGS: 267 14:39:26 24.984773 12.472531 BFGS: 268 14:39:26 24.004635 12.388455 BFGS: 269 14:39:26 23.031427 12.304939 BFGS: 270 14:39:26 22.065103 12.221982 BFGS: 271 14:39:26 21.105617 12.139579 BFGS: 272 14:39:26 20.152923 12.057726 BFGS: 273 14:39:27 19.206978 11.976422 BFGS: 274 14:39:27 18.267732 11.895659 BFGS: 275 14:39:27 17.335141 11.815436 BFGS: 276 14:39:27 16.409161 11.735736 BFGS: 277 14:39:27 15.489736 11.657085 BFGS: 278 14:39:27 14.576681 11.580017 BFGS: 279 14:39:27 13.669832 11.503404 BFGS: 280 14:39:27 12.769145 11.427229 BFGS: 281 14:39:27 11.874584 11.351476 BFGS: 282 14:39:27 10.986119 11.276146 BFGS: 283 14:39:27 10.103722 11.201235 BFGS: 284 14:39:27 9.227373 11.126743 BFGS: 285 14:39:27 8.357044 11.052667 BFGS: 286 14:39:27 7.492714 10.979005 BFGS: 287 14:39:27 6.634360 10.905757 BFGS: 288 14:39:27 5.781960 10.832918 BFGS: 289 14:39:27 4.935490 10.760487 BFGS: 290 14:39:27 4.094926 10.688463 BFGS: 291 14:39:27 3.260246 10.616843 BFGS: 292 14:39:27 2.431423 10.545626 BFGS: 293 14:39:27 1.608434 10.474808 BFGS: 294 14:39:27 0.791253 10.404388 BFGS: 295 14:39:28 -0.020145 10.334364 BFGS: 296 14:39:28 -0.825786 10.264733 BFGS: 297 14:39:28 -1.625696 10.195494 BFGS: 298 14:39:28 -2.419901 10.126645 BFGS: 299 14:39:28 -3.208429 10.058182 BFGS: 300 14:39:28 -3.991306 9.990105 BFGS: 301 14:39:28 -4.768558 9.922412 BFGS: 302 14:39:28 -5.540214 9.855099 BFGS: 303 14:39:28 -6.306300 9.788165 BFGS: 304 14:39:28 -7.066845 9.721607 BFGS: 305 14:39:28 -7.821875 9.655425 BFGS: 306 14:39:28 -8.571419 9.589614 BFGS: 307 14:39:28 -9.315504 9.524175 BFGS: 308 14:39:28 -10.054158 9.459103 BFGS: 309 14:39:29 -10.787410 9.394398 BFGS: 310 14:39:29 -11.515287 9.330057 BFGS: 311 14:39:29 -12.237819 9.266079 BFGS: 312 14:39:29 -12.955033 9.202460 BFGS: 313 14:39:29 -13.666957 9.139199 BFGS: 314 14:39:29 -14.373621 9.076294 BFGS: 315 14:39:29 -15.075052 9.013743 BFGS: 316 14:39:29 -15.771278 8.951543 BFGS: 317 14:39:29 -16.462330 8.889693 BFGS: 318 14:39:29 -17.148234 8.828192 BFGS: 319 14:39:29 -17.829019 8.767035 BFGS: 320 14:39:30 -18.504714 8.706223 BFGS: 321 14:39:30 -19.175348 8.645752 BFGS: 322 14:39:30 -19.840948 8.585621 BFGS: 323 14:39:30 -20.501543 8.525828 BFGS: 324 14:39:30 -21.157163 8.466370 BFGS: 325 14:39:30 -21.807833 8.407247 BFGS: 326 14:39:30 -22.453585 8.348455 BFGS: 327 14:39:30 -23.094445 8.289994 BFGS: 328 14:39:30 -23.730442 8.231861 BFGS: 329 14:39:30 -24.361605 8.174054 BFGS: 330 14:39:31 -24.987961 8.116572 BFGS: 331 14:39:31 -25.609539 8.059412 BFGS: 332 14:39:31 -26.226365 8.002573 BFGS: 333 14:39:31 -26.838470 7.946053 BFGS: 334 14:39:31 -27.445879 7.889850 BFGS: 335 14:39:31 -28.048623 7.833962 BFGS: 336 14:39:31 -28.646727 7.778388 BFGS: 337 14:39:31 -29.240219 7.723127 BFGS: 338 14:39:31 -29.829129 7.668175 BFGS: 339 14:39:31 -30.413482 7.613531 BFGS: 340 14:39:31 -30.993307 7.559195 BFGS: 341 14:39:31 -31.568630 7.505163 BFGS: 342 14:39:32 -32.139480 7.451435 BFGS: 343 14:39:32 -32.705882 7.398008 BFGS: 344 14:39:32 -33.267865 7.344882 BFGS: 345 14:39:32 -33.825453 7.292054 BFGS: 346 14:39:32 -34.378676 7.239523 BFGS: 347 14:39:32 -34.927558 7.187288 BFGS: 348 14:39:32 -35.472128 7.135345 BFGS: 349 14:39:32 -36.012412 7.083696 BFGS: 350 14:39:32 -36.548436 7.032336 BFGS: 351 14:39:32 -37.080225 6.981266 BFGS: 352 14:39:32 -37.607808 6.930484 BFGS: 353 14:39:32 -38.131208 6.879987 BFGS: 354 14:39:32 -38.650452 6.829775 BFGS: 355 14:39:32 -39.165566 6.779847 BFGS: 356 14:39:32 -39.676576 6.730200 BFGS: 357 14:39:33 -40.183506 6.680833 BFGS: 358 14:39:33 -40.686383 6.631745 BFGS: 359 14:39:33 -41.185229 6.582935 BFGS: 360 14:39:33 -41.680074 6.534401 BFGS: 361 14:39:33 -42.170941 6.486141 BFGS: 362 14:39:33 -42.657855 6.438154 BFGS: 363 14:39:33 -43.140840 6.390440 BFGS: 364 14:39:33 -43.619921 6.342996 BFGS: 365 14:39:33 -44.095123 6.295821 BFGS: 366 14:39:33 -44.566469 6.248914 BFGS: 367 14:39:33 -45.033984 6.202274 BFGS: 368 14:39:33 -45.497692 6.155899 BFGS: 369 14:39:33 -45.957617 6.109788 BFGS: 370 14:39:33 -46.413783 6.063940 BFGS: 371 14:39:33 -46.866214 6.018354 BFGS: 372 14:39:33 -47.314932 5.973028 BFGS: 373 14:39:33 -47.759962 5.927960 BFGS: 374 14:39:33 -48.201326 5.883151 BFGS: 375 14:39:33 -48.639047 5.838598 BFGS: 376 14:39:33 -49.073150 5.794300 BFGS: 377 14:39:33 -49.503655 5.750266 BFGS: 378 14:39:33 -49.930586 5.706429 BFGS: 379 14:39:33 -50.353958 5.662912 BFGS: 380 14:39:34 -50.773809 5.619659 BFGS: 381 14:39:34 -51.190157 5.576633 BFGS: 382 14:39:34 -51.603023 5.533871 BFGS: 383 14:39:34 -52.012430 5.491364 BFGS: 384 14:39:34 -52.418402 5.449112 BFGS: 385 14:39:34 -52.820962 5.407112 BFGS: 386 14:39:34 -53.220134 5.365365 BFGS: 387 14:39:34 -53.615939 5.323867 BFGS: 388 14:39:34 -54.008399 5.282620 BFGS: 389 14:39:34 -54.397538 5.241620 BFGS: 390 14:39:34 -54.783378 5.200866 BFGS: 391 14:39:34 -55.165940 5.160358 BFGS: 392 14:39:34 -55.545246 5.120094 BFGS: 393 14:39:34 -55.921318 5.080073 BFGS: 394 14:39:34 -56.294178 5.040293 BFGS: 395 14:39:34 -56.663846 5.000755 BFGS: 396 14:39:34 -57.030343 4.961455 BFGS: 397 14:39:34 -57.393691 4.922393 BFGS: 398 14:39:34 -57.753911 4.883568 BFGS: 399 14:39:34 -58.111023 4.844978 BFGS: 400 14:39:35 -58.465047 4.806623 BFGS: 401 14:39:35 -58.816005 4.768501 BFGS: 402 14:39:35 -59.163916 4.730612 BFGS: 403 14:39:35 -59.508800 4.692953 BFGS: 404 14:39:35 -59.850678 4.655524 BFGS: 405 14:39:35 -60.189568 4.618323 BFGS: 406 14:39:35 -60.525491 4.581350 BFGS: 407 14:39:35 -60.858467 4.544603 BFGS: 408 14:39:35 -61.188513 4.508081 BFGS: 409 14:39:35 -61.515650 4.471783 BFGS: 410 14:39:35 -61.839897 4.435709 BFGS: 411 14:39:35 -62.161273 4.399856 BFGS: 412 14:39:35 -62.479795 4.364223 BFGS: 413 14:39:35 -62.795484 4.328810 BFGS: 414 14:39:35 -63.108358 4.293616 BFGS: 415 14:39:35 -63.418435 4.258639 BFGS: 416 14:39:35 -63.725732 4.223877 BFGS: 417 14:39:35 -64.030270 4.189332 BFGS: 418 14:39:35 -64.332065 4.155000 BFGS: 419 14:39:36 -64.631135 4.120881 BFGS: 420 14:39:36 -64.927499 4.086973 BFGS: 421 14:39:36 -65.221174 4.053277 BFGS: 422 14:39:36 -65.512176 4.019791 BFGS: 423 14:39:36 -65.800526 3.986512 BFGS: 424 14:39:36 -66.086238 3.953441 BFGS: 425 14:39:36 -66.369332 3.920577 BFGS: 426 14:39:36 -66.649822 3.887918 BFGS: 427 14:39:36 -66.927729 3.855463 BFGS: 428 14:39:36 -67.203067 3.823211 BFGS: 429 14:39:36 -67.475853 3.791161 BFGS: 430 14:39:36 -67.746105 3.759313 BFGS: 431 14:39:36 -68.013840 3.727664 BFGS: 432 14:39:36 -68.279072 3.696214 BFGS: 433 14:39:36 -68.541820 3.664962 BFGS: 434 14:39:36 -68.802099 3.633907 BFGS: 435 14:39:36 -69.059926 3.603047 BFGS: 436 14:39:36 -69.315316 3.572382 BFGS: 437 14:39:36 -69.568287 3.541911 BFGS: 438 14:39:36 -69.818853 3.511632 BFGS: 439 14:39:37 -70.067031 3.481545 BFGS: 440 14:39:37 -70.312837 3.451648 BFGS: 441 14:39:37 -70.556286 3.421941 BFGS: 442 14:39:37 -70.797394 3.392421 BFGS: 443 14:39:37 -71.036176 3.363090 BFGS: 444 14:39:37 -71.272649 3.333944 BFGS: 445 14:39:37 -71.506827 3.304983 BFGS: 446 14:39:37 -71.738725 3.276207 BFGS: 447 14:39:37 -71.968360 3.247614 BFGS: 448 14:39:37 -72.195745 3.219203 BFGS: 449 14:39:37 -72.420897 3.190973 BFGS: 450 14:39:37 -72.643829 3.162922 BFGS: 451 14:39:37 -72.864557 3.135051 BFGS: 452 14:39:37 -73.083097 3.107358 BFGS: 453 14:39:37 -73.299462 3.079841 BFGS: 454 14:39:37 -73.513667 3.052501 BFGS: 455 14:39:38 -73.725727 3.025335 BFGS: 456 14:39:38 -73.935656 2.998343 BFGS: 457 14:39:38 -74.143470 2.971524 BFGS: 458 14:39:38 -74.349181 2.944876 BFGS: 459 14:39:38 -74.552804 2.918399 BFGS: 460 14:39:38 -74.754354 2.892092 BFGS: 461 14:39:38 -74.953845 2.865953 BFGS: 462 14:39:38 -75.151291 2.839982 BFGS: 463 14:39:38 -75.346706 2.814178 BFGS: 464 14:39:38 -75.540104 2.788539 BFGS: 465 14:39:38 -75.731498 2.763065 BFGS: 466 14:39:38 -75.920900 2.737755 BFGS: 467 14:39:38 -76.108329 2.712607 BFGS: 468 14:39:38 -76.293796 2.687620 BFGS: 469 14:39:38 -76.477314 2.662794 BFGS: 470 14:39:38 -76.658896 2.638128 BFGS: 471 14:39:38 -76.838557 2.613620 BFGS: 472 14:39:38 -77.016310 2.589270 BFGS: 473 14:39:38 -77.192166 2.565077 BFGS: 474 14:39:38 -77.366141 2.541039 BFGS: 475 14:39:39 -77.538248 2.517156 BFGS: 476 14:39:39 -77.708498 2.493427 BFGS: 477 14:39:39 -77.876905 2.469850 BFGS: 478 14:39:39 -78.043483 2.446425 BFGS: 479 14:39:39 -78.208243 2.423151 BFGS: 480 14:39:39 -78.371200 2.400026 BFGS: 481 14:39:39 -78.532365 2.377051 BFGS: 482 14:39:39 -78.691751 2.354224 BFGS: 483 14:39:39 -78.849370 2.331543 BFGS: 484 14:39:39 -79.005236 2.309009 BFGS: 485 14:39:39 -79.159360 2.286620 BFGS: 486 14:39:39 -79.311755 2.264375 BFGS: 487 14:39:39 -79.462434 2.242273 BFGS: 488 14:39:39 -79.611408 2.220314 BFGS: 489 14:39:39 -79.758689 2.198497 BFGS: 490 14:39:39 -79.904291 2.176820 BFGS: 491 14:39:39 -80.048224 2.155283 BFGS: 492 14:39:39 -80.190500 2.133884 BFGS: 493 14:39:39 -80.331133 2.112624 BFGS: 494 14:39:39 -80.470131 2.091502 BFGS: 495 14:39:39 -80.607510 2.070515 BFGS: 496 14:39:40 -80.743281 2.049664 BFGS: 497 14:39:40 -80.877454 2.028948 BFGS: 498 14:39:40 -81.010041 2.008365 BFGS: 499 14:39:40 -81.141054 1.987915 BFGS: 500 14:39:40 -81.270504 1.967598 BFGS: 501 14:39:40 -81.398403 1.947412 BFGS: 502 14:39:40 -81.524761 1.927357 BFGS: 503 14:39:40 -81.649591 1.907431 BFGS: 504 14:39:40 -81.772903 1.887635 BFGS: 505 14:39:40 -81.894709 1.867966 BFGS: 506 14:39:41 -82.015020 1.848426 BFGS: 507 14:39:41 -82.133847 1.829012 BFGS: 508 14:39:41 -82.251198 1.809725 BFGS: 509 14:39:41 -82.367089 1.790563 BFGS: 510 14:39:41 -82.481529 1.771525 BFGS: 511 14:39:41 -82.594528 1.752611 BFGS: 512 14:39:41 -82.706097 1.733821 BFGS: 513 14:39:41 -82.816247 1.715153 BFGS: 514 14:39:41 -82.924988 1.696607 BFGS: 515 14:39:41 -83.032332 1.678182 BFGS: 516 14:39:41 -83.138287 1.659877 BFGS: 517 14:39:41 -83.242867 1.641693 BFGS: 518 14:39:41 -83.346080 1.623628 BFGS: 519 14:39:42 -83.447937 1.605681 BFGS: 520 14:39:42 -83.548449 1.587853 BFGS: 521 14:39:42 -83.647625 1.570142 BFGS: 522 14:39:42 -83.745477 1.552547 BFGS: 523 14:39:42 -83.842013 1.535069 BFGS: 524 14:39:42 -83.937245 1.517707 BFGS: 525 14:39:42 -84.031181 1.500460 BFGS: 526 14:39:42 -84.123834 1.483327 BFGS: 527 14:39:42 -84.215212 1.466308 BFGS: 528 14:39:42 -84.305326 1.449403 BFGS: 529 14:39:42 -84.394185 1.432610 BFGS: 530 14:39:42 -84.481800 1.415930 BFGS: 531 14:39:42 -84.568180 1.399361 BFGS: 532 14:39:42 -84.653335 1.382904 BFGS: 533 14:39:42 -84.737274 1.366558 BFGS: 534 14:39:42 -84.820008 1.350322 BFGS: 535 14:39:42 -84.901547 1.334196 BFGS: 536 14:39:42 -84.981899 1.318179 BFGS: 537 14:39:42 -85.061075 1.302271 BFGS: 538 14:39:42 -85.139083 1.286472 BFGS: 539 14:39:42 -85.215935 1.270780 BFGS: 540 14:39:43 -85.291638 1.255196 BFGS: 541 14:39:43 -85.366202 1.239720 BFGS: 542 14:39:43 -85.439637 1.224350 BFGS: 543 14:39:43 -85.511953 1.209085 BFGS: 544 14:39:43 -85.583155 1.193927 BFGS: 545 14:39:43 -85.653259 1.178874 BFGS: 546 14:39:43 -85.722272 1.163926 BFGS: 547 14:39:43 -85.790203 1.149082 BFGS: 548 14:39:43 -85.857060 1.134342 BFGS: 549 14:39:43 -85.922854 1.119706 BFGS: 550 14:39:43 -85.987592 1.105173 BFGS: 551 14:39:43 -86.051285 1.090743 BFGS: 552 14:39:43 -86.113941 1.076416 BFGS: 553 14:39:43 -86.175570 1.062191 BFGS: 554 14:39:43 -86.236180 1.048067 BFGS: 555 14:39:43 -86.295780 1.034045 BFGS: 556 14:39:43 -86.354380 1.020124 BFGS: 557 14:39:43 -86.411988 1.006303 BFGS: 558 14:39:43 -86.468614 0.992583 BFGS: 559 14:39:43 -86.524265 0.978962 BFGS: 560 14:39:43 -86.578952 0.965441 BFGS: 561 14:39:43 -86.632680 0.952019 BFGS: 562 14:39:43 -86.685463 0.938696 BFGS: 563 14:39:43 -86.737308 0.925472 BFGS: 564 14:39:43 -86.788224 0.912345 BFGS: 565 14:39:43 -86.838218 0.899316 BFGS: 566 14:39:43 -86.887300 0.886385 BFGS: 567 14:39:44 -86.935479 0.873550 BFGS: 568 14:39:44 -86.982762 0.860813 BFGS: 569 14:39:44 -87.029160 0.848171 BFGS: 570 14:39:44 -87.074679 0.835625 BFGS: 571 14:39:44 -87.119330 0.823176 BFGS: 572 14:39:44 -87.163121 0.810821 BFGS: 573 14:39:44 -87.206059 0.798561 BFGS: 574 14:39:44 -87.248154 0.786396 BFGS: 575 14:39:44 -87.289415 0.774325 BFGS: 576 14:39:44 -87.329849 0.762348 BFGS: 577 14:39:44 -87.369466 0.750464 BFGS: 578 14:39:44 -87.408273 0.738673 BFGS: 579 14:39:44 -87.446278 0.726976 BFGS: 580 14:39:44 -87.483492 0.715371 BFGS: 581 14:39:44 -87.519922 0.703857 BFGS: 582 14:39:44 -87.555576 0.692436 BFGS: 583 14:39:44 -87.590463 0.681106 BFGS: 584 14:39:44 -87.624591 0.669866 BFGS: 585 14:39:44 -87.657969 0.658718 BFGS: 586 14:39:44 -87.690605 0.647660 BFGS: 587 14:39:44 -87.722507 0.636691 BFGS: 588 14:39:44 -87.753684 0.625812 BFGS: 589 14:39:44 -87.784143 0.615023 BFGS: 590 14:39:44 -87.813894 0.604322 BFGS: 591 14:39:44 -87.842944 0.593710 BFGS: 592 14:39:44 -87.871303 0.583186 BFGS: 593 14:39:44 -87.898977 0.572749 BFGS: 594 14:39:45 -87.925976 0.562400 BFGS: 595 14:39:45 -87.952308 0.552138 BFGS: 596 14:39:45 -87.977981 0.541962 BFGS: 597 14:39:45 -88.003002 0.531873 BFGS: 598 14:39:45 -88.027382 0.521869 BFGS: 599 14:39:45 -88.051128 0.511951 BFGS: 600 14:39:45 -88.074249 0.502118 BFGS: 601 14:39:45 -88.096752 0.492370 BFGS: 602 14:39:45 -88.118646 0.482706 BFGS: 603 14:39:45 -88.139940 0.473126 BFGS: 604 14:39:45 -88.160642 0.463629 BFGS: 605 14:39:45 -88.180760 0.454216 BFGS: 606 14:39:45 -88.200303 0.444886 BFGS: 607 14:39:45 -88.219279 0.435638 BFGS: 608 14:39:45 -88.237697 0.426472 BFGS: 609 14:39:45 -88.255565 0.417387 BFGS: 610 14:39:45 -88.272892 0.408385 BFGS: 611 14:39:45 -88.289687 0.399463 BFGS: 612 14:39:45 -88.305958 0.390621 BFGS: 613 14:39:45 -88.321714 0.381860 BFGS: 614 14:39:45 -88.336964 0.373179 BFGS: 615 14:39:45 -88.351717 0.364577 BFGS: 616 14:39:45 -88.365982 0.356055 BFGS: 617 14:39:45 -88.379768 0.347611 BFGS: 618 14:39:45 -88.393084 0.339246 BFGS: 619 14:39:45 -88.405939 0.330960 BFGS: 620 14:39:45 -88.418343 0.322751 BFGS: 621 14:39:46 -88.430306 0.314620 BFGS: 622 14:39:46 -88.441836 0.306566 BFGS: 623 14:39:46 -88.452945 0.298589 BFGS: 624 14:39:46 -88.463642 0.290689 BFGS: 625 14:39:46 -88.473936 0.282865 BFGS: 626 14:39:46 -88.483840 0.275118 BFGS: 627 14:39:46 -88.493363 0.267447 BFGS: 628 14:39:46 -88.502516 0.259852 BFGS: 629 14:39:46 -88.511311 0.252332 BFGS: 630 14:39:46 -88.519758 0.244888 BFGS: 631 14:39:46 -88.527870 0.237520 BFGS: 632 14:39:46 -88.535660 0.230227 BFGS: 633 14:39:46 -88.543138 0.230511 BFGS: 634 14:39:46 -88.550319 0.233462 BFGS: 635 14:39:46 -88.557216 0.236350 BFGS: 636 14:39:46 -88.563842 0.239175 BFGS: 637 14:39:46 -88.570213 0.241934 BFGS: 638 14:39:46 -88.576342 0.244627 BFGS: 639 14:39:46 -88.582245 0.247250 BFGS: 640 14:39:46 -88.587940 0.249803 BFGS: 641 14:39:46 -88.593441 0.252282 BFGS: 642 14:39:46 -88.598766 0.254687 BFGS: 643 14:39:46 -88.603934 0.257013 BFGS: 644 14:39:46 -88.608963 0.259259 BFGS: 645 14:39:46 -88.613871 0.261421 BFGS: 646 14:39:46 -88.618680 0.263498 BFGS: 647 14:39:46 -88.623408 0.265486 BFGS: 648 14:39:47 -88.628076 0.267381 BFGS: 649 14:39:47 -88.632706 0.269182 BFGS: 650 14:39:47 -88.637317 0.270884 BFGS: 651 14:39:47 -88.641932 0.272485 BFGS: 652 14:39:47 -88.646570 0.273982 BFGS: 653 14:39:47 -88.651253 0.275371 BFGS: 654 14:39:47 -88.656000 0.276649 BFGS: 655 14:39:47 -88.660830 0.277814 BFGS: 656 14:39:47 -88.665763 0.278863 BFGS: 657 14:39:47 -88.670815 0.279793 BFGS: 658 14:39:47 -88.676004 0.280603 BFGS: 659 14:39:47 -88.681345 0.281289 BFGS: 660 14:39:47 -88.686852 0.281849 BFGS: 661 14:39:47 -88.692540 0.282282 BFGS: 662 14:39:47 -88.698420 0.282585 BFGS: 663 14:39:47 -88.704504 0.282758 BFGS: 664 14:39:47 -88.710801 0.282797 BFGS: 665 14:39:47 -88.717320 0.282702 BFGS: 666 14:39:47 -88.724071 0.282470 BFGS: 667 14:39:47 -88.731059 0.282100 BFGS: 668 14:39:47 -88.738292 0.281590 BFGS: 669 14:39:47 -88.745774 0.280939 BFGS: 670 14:39:47 -88.753511 0.280144 BFGS: 671 14:39:47 -88.761507 0.279204 BFGS: 672 14:39:47 -88.769764 0.278115 BFGS: 673 14:39:47 -88.778285 0.276876 BFGS: 674 14:39:47 -88.787073 0.275485 BFGS: 675 14:39:48 -88.796126 0.273937 BFGS: 676 14:39:48 -88.805450 0.272231 BFGS: 677 14:39:48 -88.815044 0.270363 BFGS: 678 14:39:48 -88.824906 0.268329 BFGS: 679 14:39:48 -88.835036 0.266125 BFGS: 680 14:39:48 -88.845433 0.263746 BFGS: 681 14:39:48 -88.856094 0.261188 BFGS: 682 14:39:48 -88.867016 0.258445 BFGS: 683 14:39:48 -88.878197 0.255511 BFGS: 684 14:39:48 -88.889632 0.252379 BFGS: 685 14:39:48 -88.901315 0.249043 BFGS: 686 14:39:48 -88.913242 0.245493 BFGS: 687 14:39:48 -88.925405 0.241722 BFGS: 688 14:39:48 -88.937796 0.237719 BFGS: 689 14:39:48 -88.950407 0.233473 BFGS: 690 14:39:48 -88.963227 0.228972 BFGS: 691 14:39:48 -88.976244 0.224201 BFGS: 692 14:39:48 -88.989447 0.219144 BFGS: 693 14:39:48 -89.002818 0.213784 BFGS: 694 14:39:48 -89.016343 0.208099 BFGS: 695 14:39:48 -89.030001 0.202065 BFGS: 696 14:39:48 -89.043270 0.195892 BFGS: 697 14:39:48 -89.056095 0.189605 BFGS: 698 14:39:48 -89.068474 0.183202 BFGS: 699 14:39:48 -89.080406 0.176681 BFGS: 700 14:39:48 -89.091887 0.170041 BFGS: 701 14:39:48 -89.102916 0.163279 BFGS: 702 14:39:49 -89.113486 0.156392 BFGS: 703 14:39:49 -89.123592 0.149378 BFGS: 704 14:39:49 -89.133230 0.142231 BFGS: 705 14:39:49 -89.142391 0.134949 BFGS: 706 14:39:49 -89.151073 0.127527 BFGS: 707 14:39:49 -89.159259 0.119956 BFGS: 708 14:39:49 -89.166945 0.112230 BFGS: 709 14:39:49 -89.174120 0.104339 BFGS: 710 14:39:49 -89.180774 0.096274 BFGS: 711 14:39:49 -89.186895 0.088021 BFGS: 712 14:39:49 -89.192471 0.079561 BFGS: 713 14:39:49 -89.197489 0.070874 BFGS: 714 14:39:49 -89.201933 0.061927 BFGS: 715 14:39:49 -89.205789 0.052676 BFGS: 716 14:39:49 -89.209042 0.043050 BFGS: 717 14:39:49 -89.211679 0.035754 BFGS: 718 14:39:49 -89.213699 0.029882 BFGS: 719 14:39:49 -89.214976 0.023804 BFGS: 720 14:39:49 -89.215802 0.027952 BFGS: 721 14:39:49 -89.216591 0.029535 BFGS: 722 14:39:49 -89.217366 0.029575 BFGS: 723 14:39:49 -89.218088 0.028518 BFGS: 724 14:39:49 -89.218708 0.026605 BFGS: 725 14:39:49 -89.219171 0.023956 BFGS: 726 14:39:49 -89.219425 0.020530 BFGS: 727 14:39:49 -89.219462 0.018742 BFGS: 728 14:39:49 -89.219476 0.018078 BFGS: 729 14:39:49 -89.219537 0.018538 BFGS: 730 14:39:50 -89.219624 0.019672 BFGS: 731 14:39:50 -89.219839 0.020436 BFGS: 732 14:39:50 -89.220204 0.019035 BFGS: 733 14:39:50 -89.220681 0.022455 BFGS: 734 14:39:50 -89.221031 0.025550 BFGS: 735 14:39:50 -89.221205 0.022459 BFGS: 736 14:39:50 -89.221328 0.016471 BFGS: 737 14:39:50 -89.221491 0.009298 BFGS: 738 14:39:50 -89.221667 0.007979 BFGS: 739 14:39:50 -89.221780 0.012106 BFGS: 740 14:39:50 -89.221831 0.012093 BFGS: 741 14:39:50 -89.221872 0.009710 BFGS: 742 14:39:50 -89.221934 0.005143 BFGS: 743 14:39:50 -89.222000 0.001993 BFGS: 744 14:39:50 -89.222034 0.001521 BFGS: 745 14:39:50 -89.222040 0.000698 BFGS: 746 14:39:50 -89.222040 0.000159 BFGS: 747 14:39:50 -89.222040 0.000130 BFGS: 748 14:39:50 -89.222040 0.000107 BFGS: 749 14:39:50 -89.222041 0.000066 BFGS: 750 14:39:50 -89.222041 0.000028 BFGS: 751 14:39:50 -89.222041 0.000007 BFGS: 752 14:39:50 -89.222041 0.000001 BFGS: 753 14:39:50 -89.222041 0.000000 BFGS: 754 14:39:50 -89.222041 0.000000 Minimization converged after 754 steps. Maximum force component: 1.9768580137950142e-09 eV/Angstrom Maximum stress component: 1.4376582120814002e-10 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 = [[8.34042252e-01 0.00000000e+00 0.00000000e+00] [1.65957748e-01 0.00000000e+00 1.00000000e+00] [4.15957748e-01 2.50000000e-01 2.50000000e-01] [8.40422518e-02 2.50000000e-01 2.50000000e-01] [8.34042252e-01 5.00000000e-01 5.00000000e-01] [1.65957748e-01 5.00000000e-01 5.00000000e-01] [4.15957748e-01 7.50000000e-01 7.50000000e-01] [8.40422518e-02 7.50000000e-01 7.50000000e-01] [3.34042252e-01 0.00000000e+00 5.00000000e-01] [6.65957748e-01 0.00000000e+00 5.00000000e-01] [9.15957748e-01 2.50000000e-01 7.50000000e-01] [5.84042252e-01 2.50000000e-01 7.50000000e-01] [3.34042252e-01 5.00000000e-01 0.00000000e+00] [6.65957748e-01 5.00000000e-01 1.00000000e+00] [9.15957748e-01 7.50000000e-01 2.50000000e-01] [5.84042252e-01 7.50000000e-01 2.50000000e-01] [5.83518493e-01 0.00000000e+00 0.00000000e+00] [4.16481507e-01 0.00000000e+00 1.00000000e+00] [6.66481507e-01 2.50000000e-01 2.50000000e-01] [8.33518493e-01 2.50000000e-01 2.50000000e-01] [5.83518493e-01 5.00000000e-01 5.00000000e-01] [4.16481507e-01 5.00000000e-01 5.00000000e-01] [6.66481507e-01 7.50000000e-01 7.50000000e-01] [8.33518493e-01 7.50000000e-01 7.50000000e-01] [8.35184928e-02 0.00000000e+00 5.00000000e-01] [9.16481507e-01 1.39355024e-32 5.00000000e-01] [1.66481507e-01 2.50000000e-01 7.50000000e-01] [3.33518493e-01 2.50000000e-01 7.50000000e-01] [8.35184928e-02 5.00000000e-01 0.00000000e+00] [9.16481507e-01 5.00000000e-01 1.00000000e+00] [1.66481507e-01 7.50000000e-01 2.50000000e-01] [3.33518493e-01 7.50000000e-01 2.50000000e-01] [8.01261571e-17 1.32396599e-01 0.00000000e+00] [8.01261571e-17 8.67603401e-01 1.00000000e+00] [2.50000000e-01 1.17603401e-01 2.50000000e-01] [2.50000000e-01 3.82396599e-01 2.50000000e-01] [8.01261571e-17 6.32396599e-01 5.00000000e-01] [8.01261571e-17 3.67603401e-01 5.00000000e-01] [2.50000000e-01 6.17603401e-01 7.50000000e-01] [2.50000000e-01 8.82396599e-01 7.50000000e-01] [5.00000000e-01 1.32396599e-01 5.00000000e-01] [5.00000000e-01 8.67603401e-01 5.00000000e-01] [7.50000000e-01 1.17603401e-01 7.50000000e-01] [7.50000000e-01 3.82396599e-01 7.50000000e-01] [5.00000000e-01 6.32396599e-01 0.00000000e+00] [5.00000000e-01 3.67603401e-01 1.00000000e+00] [7.50000000e-01 6.17603401e-01 2.50000000e-01] [7.50000000e-01 8.82396599e-01 2.50000000e-01]] cellpar = Cell([28.818258330204223, 10.976053858800649, 2.9440979575702677]) forces = [[-1.08259128e-09 1.35290309e-31 0.00000000e+00] [ 1.08259128e-09 2.70580618e-31 1.45155236e-31] [ 1.08259128e-09 -2.70580618e-31 0.00000000e+00] [-1.08259128e-09 4.73516082e-31 2.54021663e-31] [-1.08259128e-09 2.70580618e-31 0.00000000e+00] [ 1.08259128e-09 -2.70580618e-31 -1.45155236e-31] [ 1.08259128e-09 -1.35290309e-31 0.00000000e+00] [-1.08259128e-09 -2.70580618e-31 -1.08866427e-31] [-1.08259128e-09 -2.70580618e-31 -2.54021663e-31] [ 1.08259128e-09 1.35290309e-31 3.62888091e-32] [ 1.08259128e-09 1.35290309e-31 3.62888091e-32] [-1.08259128e-09 2.02935464e-31 -3.62888091e-32] [-1.08259128e-09 -2.70580618e-31 0.00000000e+00] [ 1.08259128e-09 0.00000000e+00 0.00000000e+00] [ 1.08259128e-09 0.00000000e+00 -3.62888091e-32] [-1.08259128e-09 -1.35290309e-31 -3.62888091e-32] [-4.65842535e-11 6.08806391e-31 7.25776181e-32] [ 4.65842535e-11 -1.35290309e-31 -7.25776181e-32] [ 4.65842535e-11 1.35290309e-31 -1.81444045e-32] [-4.65842535e-11 6.76451546e-31 3.62888091e-32] [-4.65842535e-11 2.70580618e-31 0.00000000e+00] [ 4.65842535e-11 -2.70580618e-31 -1.45155236e-31] [ 4.65842535e-11 -6.76451546e-32 -3.62888091e-32] [-4.65842535e-11 -4.05870927e-31 -2.04124551e-32] [-4.65842535e-11 -2.70580618e-31 1.45155236e-31] [ 4.65842535e-11 4.05870927e-31 0.00000000e+00] [ 4.65842535e-11 -4.05870927e-31 -3.62888091e-32] [-4.65842535e-11 -1.35290309e-31 -9.07220227e-32] [-4.65842535e-11 0.00000000e+00 0.00000000e+00] [ 4.65842535e-11 2.70580618e-31 1.45155236e-31] [ 4.65842535e-11 2.70580618e-31 4.53610113e-32] [-4.65842535e-11 1.35290309e-31 7.25776181e-32] [ 7.10424917e-31 1.97685801e-09 -1.08866427e-31] [ 7.10424917e-31 -1.97685801e-09 2.90310472e-31] [ 3.55212459e-31 -1.97685801e-09 0.00000000e+00] [-3.55212459e-31 1.97685801e-09 0.00000000e+00] [-7.10424917e-31 1.97685801e-09 -2.90310472e-31] [ 2.13127475e-30 -1.97685801e-09 1.81444045e-31] [ 3.55212459e-31 -1.97685801e-09 0.00000000e+00] [ 3.55212459e-31 1.97685801e-09 0.00000000e+00] [-7.10424917e-31 1.97685801e-09 2.40413360e-31] [ 2.13127475e-30 -1.97685801e-09 3.62888091e-31] [-1.19884205e-30 -1.97685801e-09 -2.17732854e-31] [-1.99807008e-30 1.97685801e-09 -3.62888091e-32] [-1.77606229e-31 1.97685801e-09 2.17732854e-31] [ 1.24324361e-30 -1.97685801e-09 -3.74228343e-31] [-5.77220245e-31 -1.97685801e-09 -1.08866427e-31] [ 2.22007787e-31 1.97685801e-09 -7.25776181e-32]] stress = [ 6.32292011e-11 1.43765821e-10 -1.28156691e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.8587925106881986 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0