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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 13:26:37 6818.632181 1694.381228 BFGS: 1 13:26:37 6728.388811 1670.880012 BFGS: 2 13:26:37 6656.519787 1647.775452 BFGS: 3 13:26:38 6569.900913 1625.302037 BFGS: 4 13:26:38 6460.964909 1601.775811 BFGS: 5 13:26:38 6375.967140 1579.677663 BFGS: 6 13:26:39 6287.044036 1557.731244 BFGS: 7 13:26:39 6200.263773 1536.128547 BFGS: 8 13:26:39 6113.999035 1514.827001 BFGS: 9 13:26:39 6028.942115 1493.840909 BFGS: 10 13:26:39 5944.904127 1473.153386 BFGS: 11 13:26:40 5861.984346 1452.769581 BFGS: 12 13:26:40 5780.164771 1432.680204 BFGS: 13 13:26:40 5699.452224 1412.883548 BFGS: 14 13:26:40 5620.069823 1393.434330 BFGS: 15 13:26:41 5541.969034 1374.316501 BFGS: 16 13:26:41 5464.987909 1355.486569 BFGS: 17 13:26:41 5389.029426 1336.918360 BFGS: 18 13:26:41 5313.996731 1318.590882 BFGS: 19 13:26:41 5239.797936 1300.479472 BFGS: 20 13:26:41 5166.527677 1282.607668 BFGS: 21 13:26:41 5094.274957 1264.995294 BFGS: 22 13:26:42 5023.024433 1247.638520 BFGS: 23 13:26:42 4952.762641 1230.534337 BFGS: 24 13:26:42 4883.476617 1213.677099 BFGS: 25 13:26:42 4815.149998 1197.063914 BFGS: 26 13:26:42 4747.771499 1180.691776 BFGS: 27 13:26:42 4681.327176 1164.555685 BFGS: 28 13:26:42 4615.803884 1148.652614 BFGS: 29 13:26:42 4551.189116 1132.978968 BFGS: 30 13:26:42 4487.470533 1117.532138 BFGS: 31 13:26:43 4424.634800 1102.307158 BFGS: 32 13:26:43 4362.670674 1087.301235 BFGS: 33 13:26:43 4301.565468 1072.511127 BFGS: 34 13:26:44 4241.306714 1057.934149 BFGS: 35 13:26:44 4181.869754 1043.565840 BFGS: 36 13:26:44 4123.264157 1029.403619 BFGS: 37 13:26:44 4065.472751 1015.444844 BFGS: 38 13:26:44 4008.482818 1001.685585 BFGS: 39 13:26:45 3952.273526 988.122845 BFGS: 40 13:26:45 3896.852205 974.756616 BFGS: 41 13:26:45 3842.204381 961.578850 BFGS: 42 13:26:45 3788.315996 948.589167 BFGS: 43 13:26:45 3735.176029 935.786463 BFGS: 44 13:26:46 3682.777195 923.164664 BFGS: 45 13:26:46 3631.103195 910.722486 BFGS: 46 13:26:46 3580.150932 898.457068 BFGS: 47 13:26:46 3529.912828 886.366665 BFGS: 48 13:26:46 3480.374807 874.446382 BFGS: 49 13:26:47 3431.522051 862.694789 BFGS: 50 13:26:47 3383.360124 851.109623 BFGS: 51 13:26:47 3335.874980 839.688173 BFGS: 52 13:26:47 3289.056478 828.427967 BFGS: 53 13:26:47 3242.894205 817.326505 BFGS: 54 13:26:48 3197.378145 806.381637 BFGS: 55 13:26:48 3152.498281 795.590515 BFGS: 56 13:26:48 3108.244682 784.950733 BFGS: 57 13:26:48 3064.607634 774.460136 BFGS: 58 13:26:48 3021.577096 764.119241 BFGS: 59 13:26:49 2979.139466 753.921449 BFGS: 60 13:26:49 2937.290256 743.865633 BFGS: 61 13:26:49 2896.016453 733.949119 BFGS: 62 13:26:49 2855.311815 724.170771 BFGS: 63 13:26:49 2815.166106 714.529027 BFGS: 64 13:26:49 2775.568635 705.020739 BFGS: 65 13:26:50 2736.512070 695.644467 BFGS: 66 13:26:50 2697.986676 686.398201 BFGS: 67 13:26:50 2659.984476 677.280108 BFGS: 68 13:26:50 2622.496768 668.288514 BFGS: 69 13:26:50 2585.514941 659.420907 BFGS: 70 13:26:50 2549.032550 650.675840 BFGS: 71 13:26:51 2513.041659 642.051513 BFGS: 72 13:26:51 2477.534732 633.546164 BFGS: 73 13:26:51 2442.504511 625.158140 BFGS: 74 13:26:51 2407.944118 616.885622 BFGS: 75 13:26:51 2373.837923 608.726764 BFGS: 76 13:26:51 2340.191589 600.680188 BFGS: 77 13:26:51 2306.996720 592.744344 BFGS: 78 13:26:51 2274.246150 584.917426 BFGS: 79 13:26:51 2241.933083 577.197958 BFGS: 80 13:26:51 2210.051221 569.585567 BFGS: 81 13:26:52 2178.594706 562.076384 BFGS: 82 13:26:52 2147.557252 554.670079 BFGS: 83 13:26:52 2116.933016 547.366453 BFGS: 84 13:26:52 2086.713503 540.161696 BFGS: 85 13:26:52 2056.897480 533.062160 BFGS: 86 13:26:52 2027.475601 526.052697 BFGS: 87 13:26:52 1998.445669 519.143610 BFGS: 88 13:26:52 1969.798109 512.325159 BFGS: 89 13:26:52 1941.533510 505.600911 BFGS: 90 13:26:52 1913.646272 498.966624 BFGS: 91 13:26:52 1886.129100 492.422328 BFGS: 92 13:26:52 1858.977422 485.968428 BFGS: 93 13:26:52 1832.188184 479.600940 BFGS: 94 13:26:52 1805.752941 473.320007 BFGS: 95 13:26:53 1779.667730 467.124404 BFGS: 96 13:26:53 1753.928181 461.013403 BFGS: 97 13:26:53 1728.529936 454.985187 BFGS: 98 13:26:53 1703.468129 449.039547 BFGS: 99 13:26:53 1678.738108 443.176901 BFGS: 100 13:26:53 1654.336179 437.390061 BFGS: 101 13:26:53 1630.257255 431.681520 BFGS: 102 13:26:53 1606.496966 426.053435 BFGS: 103 13:26:53 1583.051980 420.498157 BFGS: 104 13:26:54 1559.916650 415.018013 BFGS: 105 13:26:54 1537.087114 409.611697 BFGS: 106 13:26:54 1514.559258 404.278282 BFGS: 107 13:26:54 1492.329077 399.016806 BFGS: 108 13:26:54 1470.392568 393.826678 BFGS: 109 13:26:54 1448.745472 388.709927 BFGS: 110 13:26:54 1427.383512 383.657886 BFGS: 111 13:26:54 1406.303341 378.676699 BFGS: 112 13:26:54 1385.499764 373.759463 BFGS: 113 13:26:55 1364.971357 368.908970 BFGS: 114 13:26:55 1344.713864 364.122884 BFGS: 115 13:26:55 1324.721483 359.401678 BFGS: 116 13:26:55 1304.992657 354.742844 BFGS: 117 13:26:55 1285.524702 350.146395 BFGS: 118 13:26:55 1266.313792 345.611440 BFGS: 119 13:26:55 1247.355788 341.138339 BFGS: 120 13:26:55 1228.644897 336.723596 BFGS: 121 13:26:55 1210.180743 332.367788 BFGS: 122 13:26:55 1191.959792 328.070350 BFGS: 123 13:26:56 1173.978357 323.829935 BFGS: 124 13:26:56 1156.233628 319.646009 BFGS: 125 13:26:56 1138.722318 315.517782 BFGS: 126 13:26:56 1121.441223 311.444553 BFGS: 127 13:26:56 1104.387237 307.425499 BFGS: 128 13:26:56 1087.557331 303.459733 BFGS: 129 13:26:56 1070.948355 299.546616 BFGS: 130 13:26:56 1054.557364 295.685414 BFGS: 131 13:26:56 1038.381442 291.875405 BFGS: 132 13:26:56 1022.417660 288.116286 BFGS: 133 13:26:57 1006.662689 284.406529 BFGS: 134 13:26:57 991.114467 280.745856 BFGS: 135 13:26:57 975.770097 277.133640 BFGS: 136 13:26:57 960.626706 273.569093 BFGS: 137 13:26:57 945.681642 270.051738 BFGS: 138 13:26:57 930.932254 266.580673 BFGS: 139 13:26:57 916.375761 263.155384 BFGS: 140 13:26:57 902.009905 259.776797 BFGS: 141 13:26:57 887.831859 256.441256 BFGS: 142 13:26:57 873.839021 253.149479 BFGS: 143 13:26:57 860.029086 249.901004 BFGS: 144 13:26:58 846.399634 246.695231 BFGS: 145 13:26:58 832.947587 243.531571 BFGS: 146 13:26:58 819.671574 240.410799 BFGS: 147 13:26:58 806.568900 237.329617 BFGS: 148 13:26:58 793.637493 234.288831 BFGS: 149 13:26:58 780.875026 231.287889 BFGS: 150 13:26:58 768.279230 228.326243 BFGS: 151 13:26:58 755.847879 225.403354 BFGS: 152 13:26:58 743.578783 222.518691 BFGS: 153 13:26:58 731.469777 219.671783 BFGS: 154 13:26:59 719.518635 216.862009 BFGS: 155 13:26:59 707.723411 214.088912 BFGS: 156 13:26:59 696.082023 211.351991 BFGS: 157 13:26:59 684.592371 208.651188 BFGS: 158 13:26:59 673.251870 205.985122 BFGS: 159 13:26:59 662.059277 203.353773 BFGS: 160 13:26:59 651.012593 200.757933 BFGS: 161 13:26:59 640.109769 198.196547 BFGS: 162 13:26:59 629.350469 195.666621 BFGS: 163 13:26:59 618.730199 193.169879 BFGS: 164 13:26:59 608.247721 190.705035 BFGS: 165 13:27:00 597.901383 188.272176 BFGS: 166 13:27:00 587.689531 185.870899 BFGS: 167 13:27:00 577.610521 183.500707 BFGS: 168 13:27:00 567.662584 181.161214 BFGS: 169 13:27:00 557.844032 178.852081 BFGS: 170 13:27:00 548.153214 176.572741 BFGS: 171 13:27:00 538.588418 174.323461 BFGS: 172 13:27:00 529.147983 172.102657 BFGS: 173 13:27:00 519.830306 169.910583 BFGS: 174 13:27:00 510.633724 167.746742 BFGS: 175 13:27:00 501.556708 165.610808 BFGS: 176 13:27:01 492.597694 163.502406 BFGS: 177 13:27:01 483.755138 161.421166 BFGS: 178 13:27:01 475.027498 159.367209 BFGS: 179 13:27:01 466.412253 157.339158 BFGS: 180 13:27:01 457.909050 155.337190 BFGS: 181 13:27:01 449.516405 153.360955 BFGS: 182 13:27:01 441.232860 151.410108 BFGS: 183 13:27:01 433.056980 149.484308 BFGS: 184 13:27:01 424.987353 147.583221 BFGS: 185 13:27:01 417.022585 145.706580 BFGS: 186 13:27:01 409.161274 143.854967 BFGS: 187 13:27:01 401.402108 142.026045 BFGS: 188 13:27:02 393.743725 140.220539 BFGS: 189 13:27:02 386.184816 138.438137 BFGS: 190 13:27:02 378.724085 136.678531 BFGS: 191 13:27:02 371.360256 134.941417 BFGS: 192 13:27:02 364.092019 133.227303 BFGS: 193 13:27:02 356.918171 131.534270 BFGS: 194 13:27:02 349.837470 129.862844 BFGS: 195 13:27:02 342.848715 128.212738 BFGS: 196 13:27:02 335.950717 126.583668 BFGS: 197 13:27:02 329.142289 124.975474 BFGS: 198 13:27:02 322.422143 123.388665 BFGS: 199 13:27:03 315.788669 121.821040 BFGS: 200 13:27:03 309.241328 120.274133 BFGS: 201 13:27:03 302.777892 118.746546 BFGS: 202 13:27:03 296.398646 117.237877 BFGS: 203 13:27:03 290.102271 115.748378 BFGS: 204 13:27:03 283.887641 114.279282 BFGS: 205 13:27:03 277.753602 112.827647 BFGS: 206 13:27:03 271.699109 111.396012 BFGS: 207 13:27:03 265.723138 109.980647 BFGS: 208 13:27:03 259.824882 108.583216 BFGS: 209 13:27:03 254.003316 107.203539 BFGS: 210 13:27:03 248.257442 105.841269 BFGS: 211 13:27:04 242.586266 104.496235 BFGS: 212 13:27:04 236.988820 103.168210 BFGS: 213 13:27:04 231.464145 101.856971 BFGS: 214 13:27:04 226.011297 100.562366 BFGS: 215 13:27:04 220.629335 99.284039 BFGS: 216 13:27:04 215.317350 98.021846 BFGS: 217 13:27:04 210.074441 96.775576 BFGS: 218 13:27:04 204.899642 95.548419 BFGS: 219 13:27:05 199.791813 94.333966 BFGS: 220 13:27:05 194.750318 93.134490 BFGS: 221 13:27:05 189.774202 91.949825 BFGS: 222 13:27:05 184.862876 90.780067 BFGS: 223 13:27:05 180.015490 89.625023 BFGS: 224 13:27:05 175.231209 88.484502 BFGS: 225 13:27:05 170.509201 87.359517 BFGS: 226 13:27:06 165.848626 86.250399 BFGS: 227 13:27:06 161.248783 85.152292 BFGS: 228 13:27:06 156.708787 84.068005 BFGS: 229 13:27:06 152.227833 82.997488 BFGS: 230 13:27:06 147.805229 81.940202 BFGS: 231 13:27:06 143.440244 80.896169 BFGS: 232 13:27:06 139.132140 79.865218 BFGS: 233 13:27:06 134.880186 78.847179 BFGS: 234 13:27:07 130.683662 77.841885 BFGS: 235 13:27:07 126.541840 76.849355 BFGS: 236 13:27:07 122.453511 75.869107 BFGS: 237 13:27:07 118.418534 74.901039 BFGS: 238 13:27:07 114.436221 73.945070 BFGS: 239 13:27:07 110.505897 73.001043 BFGS: 240 13:27:07 106.626892 72.068806 BFGS: 241 13:27:07 102.798549 71.148207 BFGS: 242 13:27:07 99.020188 70.239847 BFGS: 243 13:27:07 95.290680 69.342087 BFGS: 244 13:27:07 91.610031 68.455513 BFGS: 245 13:27:08 87.977579 67.579985 BFGS: 246 13:27:08 84.392680 66.715362 BFGS: 247 13:27:08 80.854674 65.861523 BFGS: 248 13:27:08 77.363013 65.018291 BFGS: 249 13:27:08 73.917008 64.186758 BFGS: 250 13:27:08 70.516336 63.364349 BFGS: 251 13:27:08 67.160118 62.552239 BFGS: 252 13:27:08 63.847801 61.750159 BFGS: 253 13:27:08 60.578862 60.958048 BFGS: 254 13:27:08 57.352758 60.175777 BFGS: 255 13:27:08 54.168950 59.403220 BFGS: 256 13:27:08 51.026902 58.640253 BFGS: 257 13:27:09 47.926085 57.886753 BFGS: 258 13:27:09 44.865975 57.142600 BFGS: 259 13:27:09 41.846054 56.407674 BFGS: 260 13:27:09 38.865811 55.681858 BFGS: 261 13:27:09 35.924740 54.965035 BFGS: 262 13:27:09 33.022343 54.257091 BFGS: 263 13:27:09 30.158127 53.557913 BFGS: 264 13:27:09 27.331605 52.867389 BFGS: 265 13:27:10 24.542298 52.185411 BFGS: 266 13:27:10 21.789731 51.511868 BFGS: 267 13:27:10 19.073436 50.846655 BFGS: 268 13:27:10 16.392944 50.190122 BFGS: 269 13:27:10 13.747803 49.541249 BFGS: 270 13:27:10 11.137563 48.900507 BFGS: 271 13:27:10 8.561775 48.267723 BFGS: 272 13:27:10 6.019989 47.642596 BFGS: 273 13:27:10 3.511793 47.025184 BFGS: 274 13:27:10 1.036761 46.415390 BFGS: 275 13:27:10 -1.405531 45.813119 BFGS: 276 13:27:10 -3.815516 45.219552 BFGS: 277 13:27:10 -6.193628 44.632024 BFGS: 278 13:27:10 -8.540248 44.051843 BFGS: 279 13:27:10 -10.855884 43.480713 BFGS: 280 13:27:10 -13.141059 42.914603 BFGS: 281 13:27:11 -15.395917 42.355466 BFGS: 282 13:27:11 -17.620840 41.803214 BFGS: 283 13:27:11 -19.816206 41.257818 BFGS: 284 13:27:11 -21.982408 40.720199 BFGS: 285 13:27:11 -24.119842 40.188165 BFGS: 286 13:27:11 -26.228819 39.662587 BFGS: 287 13:27:11 -28.309713 39.143475 BFGS: 288 13:27:11 -30.362914 38.631907 BFGS: 289 13:27:11 -32.388757 38.125469 BFGS: 290 13:27:11 -34.387568 37.625252 BFGS: 291 13:27:11 -36.359689 37.131181 BFGS: 292 13:27:11 -38.305458 36.643177 BFGS: 293 13:27:11 -40.225210 36.161164 BFGS: 294 13:27:11 -42.119364 35.688150 BFGS: 295 13:27:11 -43.988657 35.217919 BFGS: 296 13:27:11 -45.832829 34.753447 BFGS: 297 13:27:11 -47.652220 34.294664 BFGS: 298 13:27:11 -49.447160 33.841502 BFGS: 299 13:27:11 -51.217970 33.393893 BFGS: 300 13:27:11 -52.964962 32.951769 BFGS: 301 13:27:12 -54.688445 32.515061 BFGS: 302 13:27:12 -56.388719 32.083704 BFGS: 303 13:27:12 -58.066080 31.657630 BFGS: 304 13:27:12 -59.720822 31.236775 BFGS: 305 13:27:12 -61.353231 30.821073 BFGS: 306 13:27:12 -62.963601 30.410492 BFGS: 307 13:27:12 -64.552257 30.004899 BFGS: 308 13:27:12 -66.119415 29.604271 BFGS: 309 13:27:12 -67.665347 29.208545 BFGS: 310 13:27:12 -69.190324 28.817661 BFGS: 311 13:27:12 -70.694611 28.431558 BFGS: 312 13:27:12 -72.178519 28.050749 BFGS: 313 13:27:12 -73.642349 27.674040 BFGS: 314 13:27:12 -75.086247 27.301933 BFGS: 315 13:27:12 -76.510470 26.934374 BFGS: 316 13:27:12 -77.915271 26.571305 BFGS: 317 13:27:12 -79.300926 26.213454 BFGS: 318 13:27:12 -80.667624 25.860088 BFGS: 319 13:27:12 -82.015682 25.510147 BFGS: 320 13:27:12 -83.345324 25.164679 BFGS: 321 13:27:12 -84.656800 24.823234 BFGS: 322 13:27:12 -85.950294 24.485959 BFGS: 323 13:27:12 -87.226035 24.152802 BFGS: 324 13:27:12 -88.484246 23.823714 BFGS: 325 13:27:13 -89.725149 23.498642 BFGS: 326 13:27:13 -90.948961 23.177539 BFGS: 327 13:27:13 -92.155900 22.860355 BFGS: 328 13:27:13 -93.346186 22.547292 BFGS: 329 13:27:13 -94.520036 22.237948 BFGS: 330 13:27:13 -95.677640 21.932228 BFGS: 331 13:27:13 -96.819210 21.630239 BFGS: 332 13:27:13 -97.944947 21.331934 BFGS: 333 13:27:13 -99.055051 21.037268 BFGS: 334 13:27:13 -100.149717 20.746195 BFGS: 335 13:27:13 -101.229145 20.459358 BFGS: 336 13:27:13 -102.293555 20.175335 BFGS: 337 13:27:13 -103.343183 19.896942 BFGS: 338 13:27:13 -104.378302 19.619813 BFGS: 339 13:27:13 -105.398911 19.346056 BFGS: 340 13:27:13 -106.405200 19.075633 BFGS: 341 13:27:13 -107.397351 18.808503 BFGS: 342 13:27:13 -108.375574 18.545542 BFGS: 343 13:27:13 -109.340052 18.284880 BFGS: 344 13:27:14 -110.290922 18.027391 BFGS: 345 13:27:14 -111.228358 17.773039 BFGS: 346 13:27:14 -112.152530 17.521784 BFGS: 347 13:27:14 -113.063602 17.273587 BFGS: 348 13:27:14 -113.961801 17.028590 BFGS: 349 13:27:14 -114.847309 16.786412 BFGS: 350 13:27:14 -115.720200 16.547559 BFGS: 351 13:27:14 -116.580822 16.315605 BFGS: 352 13:27:14 -117.429181 16.082131 BFGS: 353 13:27:14 -118.265403 15.851500 BFGS: 354 13:27:14 -119.089639 15.623679 BFGS: 355 13:27:14 -119.902039 15.398632 BFGS: 356 13:27:14 -120.702751 15.176325 BFGS: 357 13:27:14 -121.491922 14.956739 BFGS: 358 13:27:14 -122.269724 14.740115 BFGS: 359 13:27:14 -123.036271 14.525833 BFGS: 360 13:27:14 -123.791707 14.314160 BFGS: 361 13:27:14 -124.536169 14.105064 BFGS: 362 13:27:14 -125.269803 13.898663 BFGS: 363 13:27:14 -125.992740 13.694796 BFGS: 364 13:27:14 -126.705252 13.500489 BFGS: 365 13:27:14 -127.407590 13.301333 BFGS: 366 13:27:14 -128.099633 13.104605 BFGS: 367 13:27:14 -128.781504 12.910274 BFGS: 368 13:27:14 -129.453329 12.718310 BFGS: 369 13:27:15 -130.115230 12.528684 BFGS: 370 13:27:15 -130.767333 12.341414 BFGS: 371 13:27:15 -131.409757 12.156378 BFGS: 372 13:27:15 -132.042625 11.973693 BFGS: 373 13:27:15 -132.666049 11.793134 BFGS: 374 13:27:15 -133.280148 11.614792 BFGS: 375 13:27:15 -133.885042 11.438604 BFGS: 376 13:27:15 -134.480841 11.264625 BFGS: 377 13:27:15 -135.067657 11.092699 BFGS: 378 13:27:15 -135.645599 10.922866 BFGS: 379 13:27:15 -136.214799 10.755401 BFGS: 380 13:27:15 -136.775443 10.589688 BFGS: 381 13:27:15 -137.327529 10.425988 BFGS: 382 13:27:15 -137.871165 10.264276 BFGS: 383 13:27:15 -138.406456 10.104531 BFGS: 384 13:27:15 -138.933506 9.946729 BFGS: 385 13:27:15 -139.452418 9.790846 BFGS: 386 13:27:15 -139.963291 9.636860 BFGS: 387 13:27:15 -140.466226 9.484749 BFGS: 388 13:27:15 -140.961318 9.334489 BFGS: 389 13:27:15 -141.448664 9.186058 BFGS: 390 13:27:15 -141.928360 9.039434 BFGS: 391 13:27:15 -142.400498 8.894595 BFGS: 392 13:27:16 -142.865278 8.754108 BFGS: 393 13:27:16 -143.322680 8.612754 BFGS: 394 13:27:16 -143.772802 8.473125 BFGS: 395 13:27:16 -144.215729 8.335196 BFGS: 396 13:27:16 -144.651549 8.198949 BFGS: 397 13:27:16 -145.080347 8.064361 BFGS: 398 13:27:16 -145.502207 7.931414 BFGS: 399 13:27:16 -145.917214 7.800085 BFGS: 400 13:27:16 -146.325450 7.670357 BFGS: 401 13:27:16 -146.726996 7.542209 BFGS: 402 13:27:16 -147.121933 7.415622 BFGS: 403 13:27:16 -147.510341 7.290578 BFGS: 404 13:27:16 -147.892297 7.167057 BFGS: 405 13:27:16 -148.267878 7.045041 BFGS: 406 13:27:16 -148.637167 6.924612 BFGS: 407 13:27:16 -149.000234 6.805551 BFGS: 408 13:27:16 -149.357152 6.687941 BFGS: 409 13:27:16 -149.707995 6.571764 BFGS: 410 13:27:16 -150.052836 6.457004 BFGS: 411 13:27:16 -150.391745 6.343642 BFGS: 412 13:27:16 -150.724793 6.231662 BFGS: 413 13:27:16 -151.052050 6.121047 BFGS: 414 13:27:16 -151.373584 6.011781 BFGS: 415 13:27:16 -151.689466 5.904368 BFGS: 416 13:27:16 -151.999773 5.797750 BFGS: 417 13:27:17 -152.304556 5.692432 BFGS: 418 13:27:17 -152.603882 5.588398 BFGS: 419 13:27:17 -152.897813 5.485633 BFGS: 420 13:27:17 -153.186416 5.384217 BFGS: 421 13:27:17 -153.469753 5.283944 BFGS: 422 13:27:17 -153.747883 5.184893 BFGS: 423 13:27:17 -154.020906 5.087055 BFGS: 424 13:27:17 -154.288840 4.990409 BFGS: 425 13:27:17 -154.551747 4.894942 BFGS: 426 13:27:17 -154.809684 4.800639 BFGS: 427 13:27:17 -155.062710 4.707487 BFGS: 428 13:27:17 -155.310881 4.615472 BFGS: 429 13:27:17 -155.554254 4.524671 BFGS: 430 13:27:17 -155.792895 4.435024 BFGS: 431 13:27:17 -156.026850 4.346340 BFGS: 432 13:27:17 -156.256171 4.258738 BFGS: 433 13:27:17 -156.480910 4.172207 BFGS: 434 13:27:17 -156.701121 4.086733 BFGS: 435 13:27:17 -156.916855 4.002304 BFGS: 436 13:27:17 -157.128164 3.918906 BFGS: 437 13:27:17 -157.335098 3.836528 BFGS: 438 13:27:17 -157.537758 3.756139 BFGS: 439 13:27:17 -157.736147 3.675800 BFGS: 440 13:27:17 -157.930309 3.596403 BFGS: 441 13:27:17 -158.120294 3.518043 BFGS: 442 13:27:17 -158.306151 3.440575 BFGS: 443 13:27:18 -158.487923 3.364055 BFGS: 444 13:27:18 -158.665657 3.288473 BFGS: 445 13:27:18 -158.839398 3.213817 BFGS: 446 13:27:18 -159.009192 3.140076 BFGS: 447 13:27:18 -159.175084 3.067235 BFGS: 448 13:27:18 -159.337118 2.995287 BFGS: 449 13:27:18 -159.495339 2.924262 BFGS: 450 13:27:18 -159.649789 2.854046 BFGS: 451 13:27:18 -159.800509 2.784711 BFGS: 452 13:27:18 -159.947591 2.717218 BFGS: 453 13:27:18 -160.091027 2.649631 BFGS: 454 13:27:18 -160.230863 2.583022 BFGS: 455 13:27:18 -160.367140 2.517025 BFGS: 456 13:27:18 -160.499891 2.451838 BFGS: 457 13:27:18 -160.629157 2.387453 BFGS: 458 13:27:18 -160.754976 2.323859 BFGS: 459 13:27:18 -160.877387 2.261046 BFGS: 460 13:27:18 -160.996428 2.199006 BFGS: 461 13:27:18 -161.112137 2.137729 BFGS: 462 13:27:18 -161.224552 2.077206 BFGS: 463 13:27:18 -161.333709 2.017428 BFGS: 464 13:27:18 -161.439645 1.958385 BFGS: 465 13:27:18 -161.542396 1.900070 BFGS: 466 13:27:18 -161.641998 1.842474 BFGS: 467 13:27:19 -161.738487 1.785587 BFGS: 468 13:27:19 -161.831897 1.729402 BFGS: 469 13:27:19 -161.922264 1.673910 BFGS: 470 13:27:19 -162.009621 1.619102 BFGS: 471 13:27:19 -162.094004 1.564971 BFGS: 472 13:27:19 -162.175444 1.511509 BFGS: 473 13:27:19 -162.254011 1.459490 BFGS: 474 13:27:19 -162.329725 1.407294 BFGS: 475 13:27:19 -162.402599 1.355754 BFGS: 476 13:27:19 -162.472666 1.304859 BFGS: 477 13:27:19 -162.539955 1.254600 BFGS: 478 13:27:19 -162.604511 1.205079 BFGS: 479 13:27:19 -162.666374 1.156384 BFGS: 480 13:27:19 -162.725561 1.107973 BFGS: 481 13:27:19 -162.782096 1.060162 BFGS: 482 13:27:19 -162.836011 1.012945 BFGS: 483 13:27:19 -162.887337 0.966347 BFGS: 484 13:27:19 -162.936105 0.920294 BFGS: 485 13:27:19 -162.982344 0.874814 BFGS: 486 13:27:19 -163.026094 0.830662 BFGS: 487 13:27:19 -163.067408 0.786300 BFGS: 488 13:27:19 -163.106327 0.742815 BFGS: 489 13:27:19 -163.142842 0.699574 BFGS: 490 13:27:19 -163.176976 0.656862 BFGS: 491 13:27:19 -163.208759 0.614673 BFGS: 492 13:27:20 -163.238219 0.573004 BFGS: 493 13:27:20 -163.265388 0.531850 BFGS: 494 13:27:20 -163.290294 0.491205 BFGS: 495 13:27:20 -163.312968 0.451062 BFGS: 496 13:27:20 -163.333440 0.411416 BFGS: 497 13:27:20 -163.351740 0.372259 BFGS: 498 13:27:20 -163.367900 0.333587 BFGS: 499 13:27:20 -163.381958 0.295594 BFGS: 500 13:27:20 -163.393950 0.257866 BFGS: 501 13:27:20 -163.403905 0.220602 BFGS: 502 13:27:20 -163.411862 0.183789 BFGS: 503 13:27:20 -163.417867 0.147416 BFGS: 504 13:27:20 -163.421983 0.126044 BFGS: 505 13:27:20 -163.424309 0.118739 BFGS: 506 13:27:20 -163.425091 0.110354 BFGS: 507 13:27:20 -163.425564 0.102918 BFGS: 508 13:27:20 -163.427720 0.102667 BFGS: 509 13:27:20 -163.430536 0.124059 BFGS: 510 13:27:20 -163.433847 0.147092 BFGS: 511 13:27:20 -163.435730 0.154697 BFGS: 512 13:27:20 -163.436704 0.151761 BFGS: 513 13:27:20 -163.437861 0.145072 BFGS: 514 13:27:20 -163.440653 0.130727 BFGS: 515 13:27:20 -163.444197 0.117272 BFGS: 516 13:27:20 -163.448279 0.113633 BFGS: 517 13:27:20 -163.452745 0.115478 BFGS: 518 13:27:21 -163.457432 0.113390 BFGS: 519 13:27:21 -163.462184 0.108297 BFGS: 520 13:27:21 -163.466862 0.100661 BFGS: 521 13:27:21 -163.471308 0.091587 BFGS: 522 13:27:21 -163.475455 0.080679 BFGS: 523 13:27:21 -163.479114 0.070090 BFGS: 524 13:27:21 -163.482392 0.060002 BFGS: 525 13:27:21 -163.485178 0.055501 BFGS: 526 13:27:21 -163.487424 0.051310 BFGS: 527 13:27:21 -163.489017 0.047863 BFGS: 528 13:27:21 -163.489956 0.040983 BFGS: 529 13:27:21 -163.490208 0.034166 BFGS: 530 13:27:21 -163.490290 0.032615 BFGS: 531 13:27:21 -163.490473 0.027340 BFGS: 532 13:27:21 -163.490528 0.025089 BFGS: 533 13:27:21 -163.490564 0.023550 BFGS: 534 13:27:21 -163.490598 0.022105 BFGS: 535 13:27:21 -163.490655 0.019217 BFGS: 536 13:27:21 -163.490732 0.014571 BFGS: 537 13:27:21 -163.490824 0.008663 BFGS: 538 13:27:21 -163.490893 0.004554 BFGS: 539 13:27:21 -163.490920 0.001799 BFGS: 540 13:27:21 -163.490924 0.000385 BFGS: 541 13:27:21 -163.490925 0.000125 BFGS: 542 13:27:21 -163.490925 0.000026 BFGS: 543 13:27:21 -163.490925 0.000004 BFGS: 544 13:27:21 -163.490925 0.000001 BFGS: 545 13:27:22 -163.490925 0.000001 BFGS: 546 13:27:22 -163.490925 0.000000 BFGS: 547 13:27:22 -163.490925 0.000000 BFGS: 548 13:27:22 -163.490925 0.000000 Minimization converged after 548 steps. Maximum force component: 5.089730336260408e-09 eV/Angstrom Maximum stress component: 3.7614622651774513e-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 = [[8.51429394e-01 0.00000000e+00 4.21954864e-33] [1.48570606e-01 0.00000000e+00 1.00000000e+00] [3.98570606e-01 2.50000000e-01 2.50000000e-01] [1.01429394e-01 2.50000000e-01 2.50000000e-01] [8.51429394e-01 5.00000000e-01 5.00000000e-01] [1.48570606e-01 5.00000000e-01 5.00000000e-01] [3.98570606e-01 7.50000000e-01 7.50000000e-01] [1.01429394e-01 7.50000000e-01 7.50000000e-01] [3.51429394e-01 0.00000000e+00 5.00000000e-01] [6.48570606e-01 0.00000000e+00 5.00000000e-01] [8.98570606e-01 2.50000000e-01 7.50000000e-01] [6.01429394e-01 2.50000000e-01 7.50000000e-01] [3.51429394e-01 5.00000000e-01 2.86119725e-33] [6.48570606e-01 5.00000000e-01 1.00000000e+00] [8.98570606e-01 7.50000000e-01 2.50000000e-01] [6.01429394e-01 7.50000000e-01 2.50000000e-01] [5.64194072e-01 0.00000000e+00 2.77992476e-32] [4.35805928e-01 0.00000000e+00 1.00000000e+00] [6.85805928e-01 2.50000000e-01 2.50000000e-01] [8.14194072e-01 2.50000000e-01 2.50000000e-01] [5.64194072e-01 5.00000000e-01 5.00000000e-01] [4.35805928e-01 5.00000000e-01 5.00000000e-01] [6.85805928e-01 7.50000000e-01 7.50000000e-01] [8.14194072e-01 7.50000000e-01 7.50000000e-01] [6.41940718e-02 2.41601725e-32 5.00000000e-01] [9.35805928e-01 0.00000000e+00 5.00000000e-01] [1.85805928e-01 2.50000000e-01 7.50000000e-01] [3.14194072e-01 2.50000000e-01 7.50000000e-01] [6.41940718e-02 5.00000000e-01 0.00000000e+00] [9.35805928e-01 5.00000000e-01 1.00000000e+00] [1.85805928e-01 7.50000000e-01 2.50000000e-01] [3.14194072e-01 7.50000000e-01 2.50000000e-01] [8.01261571e-17 1.39181507e-01 0.00000000e+00] [8.01261571e-17 8.60818493e-01 1.00000000e+00] [2.50000000e-01 1.10818493e-01 2.50000000e-01] [2.50000000e-01 3.89181507e-01 2.50000000e-01] [8.01261571e-17 6.39181507e-01 5.00000000e-01] [8.01261571e-17 3.60818493e-01 5.00000000e-01] [2.50000000e-01 6.10818493e-01 7.50000000e-01] [2.50000000e-01 8.89181507e-01 7.50000000e-01] [5.00000000e-01 1.39181507e-01 5.00000000e-01] [5.00000000e-01 8.60818493e-01 5.00000000e-01] [7.50000000e-01 1.10818493e-01 7.50000000e-01] [7.50000000e-01 3.89181507e-01 7.50000000e-01] [5.00000000e-01 6.39181507e-01 0.00000000e+00] [5.00000000e-01 3.60818493e-01 1.00000000e+00] [7.50000000e-01 6.10818493e-01 2.50000000e-01] [7.50000000e-01 8.89181507e-01 2.50000000e-01]] cellpar = Cell([26.48467287609829, 9.11856097417594, 2.611974892877411]) forces = [[ 5.08973034e-09 1.34873930e-30 4.50731067e-31] [-5.08973034e-09 -4.49579767e-30 6.43901525e-32] [-5.08973034e-09 3.59663813e-30 0.00000000e+00] [ 5.08973034e-09 2.69747860e-30 6.23779602e-32] [ 5.08973034e-09 -3.59663813e-30 0.00000000e+00] [-5.08973034e-09 -2.69747860e-30 6.43901525e-32] [-5.08973034e-09 -1.34873930e-30 -4.50731067e-31] [ 5.08973034e-09 4.49579767e-30 -6.43901525e-32] [ 5.08973034e-09 1.34873930e-30 -1.93170457e-31] [-5.08973034e-09 0.00000000e+00 0.00000000e+00] [-5.08973034e-09 -3.59663813e-30 1.60975381e-32] [ 5.08973034e-09 1.79831907e-30 -1.03024244e-30] [ 5.08973034e-09 0.00000000e+00 0.00000000e+00] [-5.08973034e-09 -1.79831907e-30 1.03024244e-30] [-5.08973034e-09 -3.14705837e-30 1.93170457e-31] [ 5.08973034e-09 1.79831907e-30 0.00000000e+00] [ 2.03274869e-09 4.27100778e-30 5.15121220e-31] [-2.03274869e-09 1.12394942e-30 -6.43901525e-31] [-2.03274869e-09 -1.79831907e-30 -5.15121220e-31] [ 2.03274869e-09 -8.09243580e-30 -1.12682767e-31] [ 2.03274869e-09 1.79831907e-30 1.54536366e-30] [-2.03274869e-09 2.69747860e-30 1.28780305e-31] [-2.03274869e-09 -4.28505715e-30 -5.15121220e-31] [ 2.03274869e-09 -1.15204815e-30 6.43901525e-31] [ 2.03274869e-09 -1.74212160e-30 3.86340915e-31] [-2.03274869e-09 -7.30567121e-31 -5.15121220e-31] [-2.03274869e-09 -3.59663813e-30 -1.67414396e-30] [ 2.03274869e-09 1.79831907e-30 -5.15121220e-31] [ 2.03274869e-09 1.79831907e-30 1.67414396e-30] [-2.03274869e-09 -1.79831907e-30 5.15121220e-31] [-2.03274869e-09 1.74212160e-30 -3.86340915e-31] [ 2.03274869e-09 -2.86607101e-30 5.15121220e-31] [-4.08060996e-32 4.54041387e-09 -7.72681829e-31] [-1.34660129e-30 -4.54041387e-09 -1.28780305e-31] [ 0.00000000e+00 -4.54041387e-09 9.30638922e-31] [ 0.00000000e+00 4.54041387e-09 2.57560610e-31] [-4.08060996e-32 4.54041387e-09 -9.01462134e-31] [-1.34660129e-30 -4.54041387e-09 -2.57560610e-31] [ 0.00000000e+00 -4.54041387e-09 7.72681829e-31] [ 0.00000000e+00 4.54041387e-09 9.65852287e-32] [-5.71285395e-31 4.54041387e-09 -1.28780305e-31] [-1.71385619e-30 -4.54041387e-09 2.57560610e-31] [ 4.08060996e-31 -4.54041387e-09 -7.72681829e-31] [-6.52897594e-31 4.54041387e-09 -3.86340915e-31] [-4.08060996e-31 4.54041387e-09 -2.57560610e-31] [-3.34610017e-30 -4.54041387e-09 3.86340915e-31] [-6.52897594e-31 -4.54041387e-09 -9.01462134e-31] [-8.97734192e-31 4.54041387e-09 -2.57560610e-31]] stress = [-1.70131360e-11 -3.76146227e-10 2.87309077e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.40606093391122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0