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 13:33:02 6818.632181 1694.3812 BFGS: 1 13:33:03 6728.388811 1670.8800 BFGS: 2 13:33:03 6656.519787 1647.7755 BFGS: 3 13:33:03 6569.900913 1625.3020 BFGS: 4 13:33:03 6460.964909 1601.7758 BFGS: 5 13:33:04 6375.967140 1579.6777 BFGS: 6 13:33:04 6287.044036 1557.7312 BFGS: 7 13:33:04 6200.263773 1536.1285 BFGS: 8 13:33:04 6113.999035 1514.8270 BFGS: 9 13:33:04 6028.942115 1493.8409 BFGS: 10 13:33:04 5944.904127 1473.1534 BFGS: 11 13:33:05 5861.984346 1452.7696 BFGS: 12 13:33:05 5780.164771 1432.6802 BFGS: 13 13:33:05 5699.452224 1412.8835 BFGS: 14 13:33:05 5620.069823 1393.4343 BFGS: 15 13:33:05 5541.969034 1374.3165 BFGS: 16 13:33:05 5464.987909 1355.4866 BFGS: 17 13:33:05 5389.029426 1336.9184 BFGS: 18 13:33:06 5313.996731 1318.5909 BFGS: 19 13:33:06 5239.797936 1300.4795 BFGS: 20 13:33:06 5166.527677 1282.6077 BFGS: 21 13:33:06 5094.274957 1264.9953 BFGS: 22 13:33:06 5023.024433 1247.6385 BFGS: 23 13:33:06 4952.762641 1230.5343 BFGS: 24 13:33:06 4883.476617 1213.6771 BFGS: 25 13:33:06 4815.149998 1197.0639 BFGS: 26 13:33:06 4747.771499 1180.6918 BFGS: 27 13:33:07 4681.327176 1164.5557 BFGS: 28 13:33:07 4615.803884 1148.6526 BFGS: 29 13:33:07 4551.189116 1132.9790 BFGS: 30 13:33:07 4487.470533 1117.5321 BFGS: 31 13:33:07 4424.634800 1102.3072 BFGS: 32 13:33:07 4362.670674 1087.3012 BFGS: 33 13:33:08 4301.565468 1072.5111 BFGS: 34 13:33:08 4241.306714 1057.9341 BFGS: 35 13:33:08 4181.869754 1043.5658 BFGS: 36 13:33:08 4123.264157 1029.4036 BFGS: 37 13:33:08 4065.472751 1015.4448 BFGS: 38 13:33:08 4008.482818 1001.6856 BFGS: 39 13:33:09 3952.273526 988.1228 BFGS: 40 13:33:09 3896.852205 974.7566 BFGS: 41 13:33:09 3842.204381 961.5788 BFGS: 42 13:33:09 3788.315996 948.5892 BFGS: 43 13:33:09 3735.176029 935.7865 BFGS: 44 13:33:10 3682.777195 923.1647 BFGS: 45 13:33:10 3631.103195 910.7225 BFGS: 46 13:33:10 3580.150932 898.4571 BFGS: 47 13:33:10 3529.912828 886.3667 BFGS: 48 13:33:11 3480.374807 874.4464 BFGS: 49 13:33:11 3431.522051 862.6948 BFGS: 50 13:33:11 3383.360124 851.1096 BFGS: 51 13:33:11 3335.874980 839.6882 BFGS: 52 13:33:11 3289.056478 828.4280 BFGS: 53 13:33:11 3242.894205 817.3265 BFGS: 54 13:33:11 3197.378145 806.3816 BFGS: 55 13:33:11 3152.498281 795.5905 BFGS: 56 13:33:11 3108.244682 784.9507 BFGS: 57 13:33:11 3064.607634 774.4601 BFGS: 58 13:33:11 3021.577096 764.1192 BFGS: 59 13:33:11 2979.139466 753.9214 BFGS: 60 13:33:12 2937.290256 743.8656 BFGS: 61 13:33:12 2896.016453 733.9491 BFGS: 62 13:33:12 2855.311815 724.1708 BFGS: 63 13:33:12 2815.166106 714.5290 BFGS: 64 13:33:12 2775.568635 705.0207 BFGS: 65 13:33:13 2736.512070 695.6445 BFGS: 66 13:33:13 2697.986676 686.3982 BFGS: 67 13:33:13 2659.984476 677.2801 BFGS: 68 13:33:13 2622.496768 668.2885 BFGS: 69 13:33:13 2585.514941 659.4209 BFGS: 70 13:33:14 2549.032550 650.6758 BFGS: 71 13:33:14 2513.041659 642.0515 BFGS: 72 13:33:14 2477.534732 633.5462 BFGS: 73 13:33:14 2442.504511 625.1581 BFGS: 74 13:33:14 2407.944118 616.8856 BFGS: 75 13:33:14 2373.837923 608.7268 BFGS: 76 13:33:14 2340.191589 600.6802 BFGS: 77 13:33:14 2306.996720 592.7443 BFGS: 78 13:33:14 2274.246150 584.9174 BFGS: 79 13:33:14 2241.933083 577.1980 BFGS: 80 13:33:14 2210.051221 569.5856 BFGS: 81 13:33:15 2178.594706 562.0764 BFGS: 82 13:33:15 2147.557252 554.6701 BFGS: 83 13:33:15 2116.933016 547.3665 BFGS: 84 13:33:15 2086.713503 540.1617 BFGS: 85 13:33:15 2056.897480 533.0622 BFGS: 86 13:33:15 2027.475601 526.0527 BFGS: 87 13:33:15 1998.445669 519.1436 BFGS: 88 13:33:15 1969.798109 512.3252 BFGS: 89 13:33:15 1941.533510 505.6009 BFGS: 90 13:33:15 1913.646272 498.9666 BFGS: 91 13:33:15 1886.129100 492.4223 BFGS: 92 13:33:16 1858.977422 485.9684 BFGS: 93 13:33:16 1832.188184 479.6009 BFGS: 94 13:33:16 1805.752941 473.3200 BFGS: 95 13:33:16 1779.667730 467.1244 BFGS: 96 13:33:16 1753.928181 461.0134 BFGS: 97 13:33:16 1728.529936 454.9852 BFGS: 98 13:33:17 1703.468129 449.0395 BFGS: 99 13:33:17 1678.738108 443.1769 BFGS: 100 13:33:17 1654.336179 437.3901 BFGS: 101 13:33:17 1630.257255 431.6815 BFGS: 102 13:33:17 1606.496966 426.0534 BFGS: 103 13:33:17 1583.051980 420.4982 BFGS: 104 13:33:17 1559.916650 415.0180 BFGS: 105 13:33:17 1537.087114 409.6117 BFGS: 106 13:33:17 1514.559258 404.2783 BFGS: 107 13:33:18 1492.329077 399.0168 BFGS: 108 13:33:18 1470.392568 393.8267 BFGS: 109 13:33:18 1448.745472 388.7099 BFGS: 110 13:33:18 1427.383512 383.6579 BFGS: 111 13:33:18 1406.303341 378.6767 BFGS: 112 13:33:18 1385.499764 373.7595 BFGS: 113 13:33:18 1364.971357 368.9090 BFGS: 114 13:33:18 1344.713864 364.1229 BFGS: 115 13:33:18 1324.721483 359.4017 BFGS: 116 13:33:18 1304.992657 354.7428 BFGS: 117 13:33:19 1285.524702 350.1464 BFGS: 118 13:33:19 1266.313792 345.6114 BFGS: 119 13:33:19 1247.355788 341.1383 BFGS: 120 13:33:19 1228.644897 336.7236 BFGS: 121 13:33:19 1210.180743 332.3678 BFGS: 122 13:33:19 1191.959792 328.0703 BFGS: 123 13:33:19 1173.978357 323.8299 BFGS: 124 13:33:19 1156.233628 319.6460 BFGS: 125 13:33:19 1138.722318 315.5178 BFGS: 126 13:33:19 1121.441223 311.4446 BFGS: 127 13:33:19 1104.387237 307.4255 BFGS: 128 13:33:20 1087.557331 303.4597 BFGS: 129 13:33:20 1070.948355 299.5466 BFGS: 130 13:33:20 1054.557364 295.6854 BFGS: 131 13:33:20 1038.381442 291.8754 BFGS: 132 13:33:20 1022.417660 288.1163 BFGS: 133 13:33:20 1006.662689 284.4065 BFGS: 134 13:33:20 991.114467 280.7459 BFGS: 135 13:33:20 975.770097 277.1336 BFGS: 136 13:33:20 960.626706 273.5691 BFGS: 137 13:33:20 945.681642 270.0517 BFGS: 138 13:33:21 930.932254 266.5807 BFGS: 139 13:33:21 916.375761 263.1554 BFGS: 140 13:33:21 902.009905 259.7768 BFGS: 141 13:33:21 887.831859 256.4413 BFGS: 142 13:33:21 873.839021 253.1495 BFGS: 143 13:33:21 860.029086 249.9010 BFGS: 144 13:33:21 846.399634 246.6952 BFGS: 145 13:33:21 832.947587 243.5316 BFGS: 146 13:33:21 819.671574 240.4108 BFGS: 147 13:33:21 806.568900 237.3296 BFGS: 148 13:33:21 793.637493 234.2888 BFGS: 149 13:33:22 780.875026 231.2879 BFGS: 150 13:33:22 768.279230 228.3262 BFGS: 151 13:33:22 755.847879 225.4034 BFGS: 152 13:33:22 743.578783 222.5187 BFGS: 153 13:33:22 731.469777 219.6718 BFGS: 154 13:33:22 719.518635 216.8620 BFGS: 155 13:33:22 707.723411 214.0889 BFGS: 156 13:33:22 696.082023 211.3520 BFGS: 157 13:33:22 684.592371 208.6512 BFGS: 158 13:33:22 673.251870 205.9851 BFGS: 159 13:33:23 662.059277 203.3538 BFGS: 160 13:33:23 651.012593 200.7579 BFGS: 161 13:33:23 640.109769 198.1965 BFGS: 162 13:33:23 629.350469 195.6666 BFGS: 163 13:33:23 618.730199 193.1699 BFGS: 164 13:33:23 608.247721 190.7050 BFGS: 165 13:33:23 597.901383 188.2722 BFGS: 166 13:33:23 587.689531 185.8709 BFGS: 167 13:33:23 577.610521 183.5007 BFGS: 168 13:33:23 567.662584 181.1612 BFGS: 169 13:33:24 557.844032 178.8521 BFGS: 170 13:33:24 548.153214 176.5727 BFGS: 171 13:33:24 538.588418 174.3235 BFGS: 172 13:33:24 529.147983 172.1027 BFGS: 173 13:33:24 519.830306 169.9106 BFGS: 174 13:33:24 510.633724 167.7467 BFGS: 175 13:33:24 501.556708 165.6108 BFGS: 176 13:33:24 492.597694 163.5024 BFGS: 177 13:33:24 483.755138 161.4212 BFGS: 178 13:33:25 475.027498 159.3672 BFGS: 179 13:33:25 466.412253 157.3392 BFGS: 180 13:33:25 457.909050 155.3372 BFGS: 181 13:33:25 449.516405 153.3610 BFGS: 182 13:33:25 441.232860 151.4101 BFGS: 183 13:33:25 433.056980 149.4843 BFGS: 184 13:33:25 424.987353 147.5832 BFGS: 185 13:33:25 417.022585 145.7066 BFGS: 186 13:33:25 409.161274 143.8550 BFGS: 187 13:33:25 401.402108 142.0260 BFGS: 188 13:33:25 393.743725 140.2205 BFGS: 189 13:33:25 386.184816 138.4381 BFGS: 190 13:33:26 378.724085 136.6785 BFGS: 191 13:33:26 371.360256 134.9414 BFGS: 192 13:33:26 364.092019 133.2273 BFGS: 193 13:33:26 356.918171 131.5343 BFGS: 194 13:33:26 349.837470 129.8628 BFGS: 195 13:33:26 342.848715 128.2127 BFGS: 196 13:33:26 335.950717 126.5837 BFGS: 197 13:33:26 329.142289 124.9755 BFGS: 198 13:33:26 322.422143 123.3887 BFGS: 199 13:33:26 315.788669 121.8210 BFGS: 200 13:33:27 309.241328 120.2741 BFGS: 201 13:33:27 302.777892 118.7465 BFGS: 202 13:33:27 296.398646 117.2379 BFGS: 203 13:33:27 290.102271 115.7484 BFGS: 204 13:33:27 283.887641 114.2793 BFGS: 205 13:33:27 277.753602 112.8276 BFGS: 206 13:33:27 271.699109 111.3960 BFGS: 207 13:33:27 265.723138 109.9806 BFGS: 208 13:33:27 259.824882 108.5832 BFGS: 209 13:33:27 254.003316 107.2035 BFGS: 210 13:33:27 248.257442 105.8413 BFGS: 211 13:33:28 242.586266 104.4962 BFGS: 212 13:33:28 236.988820 103.1682 BFGS: 213 13:33:28 231.464145 101.8570 BFGS: 214 13:33:28 226.011297 100.5624 BFGS: 215 13:33:28 220.629335 99.2840 BFGS: 216 13:33:28 215.317350 98.0218 BFGS: 217 13:33:28 210.074441 96.7756 BFGS: 218 13:33:28 204.899642 95.5484 BFGS: 219 13:33:28 199.791813 94.3340 BFGS: 220 13:33:28 194.750318 93.1345 BFGS: 221 13:33:28 189.774202 91.9498 BFGS: 222 13:33:28 184.862876 90.7801 BFGS: 223 13:33:29 180.015490 89.6250 BFGS: 224 13:33:29 175.231209 88.4845 BFGS: 225 13:33:29 170.509201 87.3595 BFGS: 226 13:33:29 165.848626 86.2504 BFGS: 227 13:33:29 161.248783 85.1523 BFGS: 228 13:33:29 156.708787 84.0680 BFGS: 229 13:33:29 152.227833 82.9975 BFGS: 230 13:33:29 147.805229 81.9402 BFGS: 231 13:33:29 143.440244 80.8962 BFGS: 232 13:33:29 139.132140 79.8652 BFGS: 233 13:33:29 134.880186 78.8472 BFGS: 234 13:33:29 130.683662 77.8419 BFGS: 235 13:33:30 126.541840 76.8494 BFGS: 236 13:33:30 122.453511 75.8691 BFGS: 237 13:33:30 118.418534 74.9010 BFGS: 238 13:33:30 114.436221 73.9451 BFGS: 239 13:33:30 110.505897 73.0010 BFGS: 240 13:33:30 106.626892 72.0688 BFGS: 241 13:33:30 102.798549 71.1482 BFGS: 242 13:33:30 99.020188 70.2398 BFGS: 243 13:33:30 95.290680 69.3421 BFGS: 244 13:33:30 91.610031 68.4555 BFGS: 245 13:33:30 87.977579 67.5800 BFGS: 246 13:33:30 84.392680 66.7154 BFGS: 247 13:33:31 80.854674 65.8615 BFGS: 248 13:33:31 77.363013 65.0183 BFGS: 249 13:33:31 73.917008 64.1868 BFGS: 250 13:33:31 70.516336 63.3643 BFGS: 251 13:33:31 67.160118 62.5522 BFGS: 252 13:33:31 63.847801 61.7502 BFGS: 253 13:33:31 60.578862 60.9580 BFGS: 254 13:33:31 57.352758 60.1758 BFGS: 255 13:33:31 54.168950 59.4032 BFGS: 256 13:33:32 51.026902 58.6403 BFGS: 257 13:33:32 47.926085 57.8868 BFGS: 258 13:33:32 44.865975 57.1426 BFGS: 259 13:33:32 41.846054 56.4077 BFGS: 260 13:33:32 38.865811 55.6819 BFGS: 261 13:33:32 35.924740 54.9650 BFGS: 262 13:33:32 33.022343 54.2571 BFGS: 263 13:33:32 30.158127 53.5579 BFGS: 264 13:33:33 27.331605 52.8674 BFGS: 265 13:33:33 24.542298 52.1854 BFGS: 266 13:33:33 21.789731 51.5119 BFGS: 267 13:33:33 19.073436 50.8467 BFGS: 268 13:33:33 16.392944 50.1901 BFGS: 269 13:33:33 13.747803 49.5412 BFGS: 270 13:33:33 11.137563 48.9005 BFGS: 271 13:33:33 8.561775 48.2677 BFGS: 272 13:33:33 6.019989 47.6426 BFGS: 273 13:33:33 3.511793 47.0252 BFGS: 274 13:33:34 1.036761 46.4154 BFGS: 275 13:33:34 -1.405531 45.8131 BFGS: 276 13:33:34 -3.815516 45.2196 BFGS: 277 13:33:34 -6.193628 44.6320 BFGS: 278 13:33:34 -8.540248 44.0518 BFGS: 279 13:33:34 -10.855884 43.4807 BFGS: 280 13:33:34 -13.141059 42.9146 BFGS: 281 13:33:34 -15.395917 42.3555 BFGS: 282 13:33:34 -17.620840 41.8032 BFGS: 283 13:33:34 -19.816206 41.2578 BFGS: 284 13:33:34 -21.982408 40.7202 BFGS: 285 13:33:35 -24.119842 40.1882 BFGS: 286 13:33:35 -26.228819 39.6626 BFGS: 287 13:33:35 -28.309713 39.1435 BFGS: 288 13:33:35 -30.362914 38.6319 BFGS: 289 13:33:35 -32.388757 38.1255 BFGS: 290 13:33:35 -34.387568 37.6253 BFGS: 291 13:33:35 -36.359689 37.1312 BFGS: 292 13:33:35 -38.305458 36.6432 BFGS: 293 13:33:35 -40.225210 36.1612 BFGS: 294 13:33:35 -42.119364 35.6881 BFGS: 295 13:33:36 -43.988657 35.2179 BFGS: 296 13:33:36 -45.832829 34.7534 BFGS: 297 13:33:36 -47.652220 34.2947 BFGS: 298 13:33:36 -49.447160 33.8415 BFGS: 299 13:33:36 -51.217970 33.3939 BFGS: 300 13:33:36 -52.964962 32.9518 BFGS: 301 13:33:36 -54.688445 32.5151 BFGS: 302 13:33:36 -56.388719 32.0837 BFGS: 303 13:33:36 -58.066080 31.6576 BFGS: 304 13:33:36 -59.720822 31.2368 BFGS: 305 13:33:36 -61.353231 30.8211 BFGS: 306 13:33:36 -62.963601 30.4105 BFGS: 307 13:33:36 -64.552257 30.0049 BFGS: 308 13:33:37 -66.119415 29.6043 BFGS: 309 13:33:37 -67.665347 29.2085 BFGS: 310 13:33:37 -69.190324 28.8177 BFGS: 311 13:33:37 -70.694611 28.4316 BFGS: 312 13:33:37 -72.178519 28.0507 BFGS: 313 13:33:37 -73.642349 27.6740 BFGS: 314 13:33:37 -75.086247 27.3019 BFGS: 315 13:33:37 -76.510470 26.9344 BFGS: 316 13:33:37 -77.915271 26.5713 BFGS: 317 13:33:37 -79.300926 26.2135 BFGS: 318 13:33:37 -80.667624 25.8601 BFGS: 319 13:33:37 -82.015682 25.5101 BFGS: 320 13:33:37 -83.345324 25.1647 BFGS: 321 13:33:37 -84.656800 24.8232 BFGS: 322 13:33:37 -85.950294 24.4860 BFGS: 323 13:33:38 -87.226035 24.1528 BFGS: 324 13:33:38 -88.484246 23.8237 BFGS: 325 13:33:38 -89.725149 23.4986 BFGS: 326 13:33:38 -90.948961 23.1775 BFGS: 327 13:33:38 -92.155900 22.8604 BFGS: 328 13:33:38 -93.346186 22.5473 BFGS: 329 13:33:38 -94.520036 22.2379 BFGS: 330 13:33:38 -95.677640 21.9322 BFGS: 331 13:33:38 -96.819210 21.6302 BFGS: 332 13:33:39 -97.944947 21.3319 BFGS: 333 13:33:39 -99.055051 21.0373 BFGS: 334 13:33:39 -100.149717 20.7462 BFGS: 335 13:33:39 -101.229145 20.4594 BFGS: 336 13:33:39 -102.293555 20.1753 BFGS: 337 13:33:39 -103.343183 19.8969 BFGS: 338 13:33:39 -104.378302 19.6198 BFGS: 339 13:33:39 -105.398911 19.3461 BFGS: 340 13:33:39 -106.405200 19.0756 BFGS: 341 13:33:39 -107.397351 18.8085 BFGS: 342 13:33:39 -108.375574 18.5455 BFGS: 343 13:33:39 -109.340052 18.2849 BFGS: 344 13:33:39 -110.290922 18.0274 BFGS: 345 13:33:39 -111.228358 17.7730 BFGS: 346 13:33:39 -112.152530 17.5218 BFGS: 347 13:33:40 -113.063602 17.2736 BFGS: 348 13:33:40 -113.961801 17.0286 BFGS: 349 13:33:40 -114.847309 16.7864 BFGS: 350 13:33:40 -115.720200 16.5476 BFGS: 351 13:33:40 -116.580822 16.3156 BFGS: 352 13:33:40 -117.429181 16.0821 BFGS: 353 13:33:40 -118.265403 15.8515 BFGS: 354 13:33:40 -119.089639 15.6237 BFGS: 355 13:33:40 -119.902039 15.3986 BFGS: 356 13:33:41 -120.702751 15.1763 BFGS: 357 13:33:41 -121.491922 14.9567 BFGS: 358 13:33:41 -122.269724 14.7401 BFGS: 359 13:33:41 -123.036271 14.5258 BFGS: 360 13:33:41 -123.791707 14.3142 BFGS: 361 13:33:41 -124.536169 14.1051 BFGS: 362 13:33:41 -125.269803 13.8987 BFGS: 363 13:33:41 -125.992740 13.6948 BFGS: 364 13:33:41 -126.705252 13.5005 BFGS: 365 13:33:41 -127.407590 13.3013 BFGS: 366 13:33:41 -128.099633 13.1046 BFGS: 367 13:33:41 -128.781504 12.9103 BFGS: 368 13:33:41 -129.453329 12.7183 BFGS: 369 13:33:41 -130.115230 12.5287 BFGS: 370 13:33:41 -130.767333 12.3414 BFGS: 371 13:33:41 -131.409757 12.1564 BFGS: 372 13:33:42 -132.042625 11.9737 BFGS: 373 13:33:42 -132.666049 11.7931 BFGS: 374 13:33:42 -133.280148 11.6148 BFGS: 375 13:33:42 -133.885042 11.4386 BFGS: 376 13:33:42 -134.480841 11.2646 BFGS: 377 13:33:42 -135.067657 11.0927 BFGS: 378 13:33:42 -135.645599 10.9229 BFGS: 379 13:33:42 -136.214799 10.7554 BFGS: 380 13:33:42 -136.775443 10.5897 BFGS: 381 13:33:42 -137.327529 10.4260 BFGS: 382 13:33:42 -137.871165 10.2643 BFGS: 383 13:33:42 -138.406456 10.1045 BFGS: 384 13:33:42 -138.933506 9.9467 BFGS: 385 13:33:42 -139.452418 9.7908 BFGS: 386 13:33:43 -139.963291 9.6369 BFGS: 387 13:33:43 -140.466226 9.4847 BFGS: 388 13:33:43 -140.961318 9.3345 BFGS: 389 13:33:43 -141.448664 9.1861 BFGS: 390 13:33:43 -141.928360 9.0394 BFGS: 391 13:33:43 -142.400498 8.8946 BFGS: 392 13:33:43 -142.865278 8.7541 BFGS: 393 13:33:43 -143.322680 8.6128 BFGS: 394 13:33:43 -143.772802 8.4731 BFGS: 395 13:33:43 -144.215729 8.3352 BFGS: 396 13:33:43 -144.651549 8.1989 BFGS: 397 13:33:43 -145.080347 8.0644 BFGS: 398 13:33:43 -145.502207 7.9314 BFGS: 399 13:33:43 -145.917214 7.8001 BFGS: 400 13:33:44 -146.325450 7.6704 BFGS: 401 13:33:44 -146.726996 7.5422 BFGS: 402 13:33:44 -147.121933 7.4156 BFGS: 403 13:33:44 -147.510341 7.2906 BFGS: 404 13:33:44 -147.892297 7.1671 BFGS: 405 13:33:44 -148.267878 7.0450 BFGS: 406 13:33:44 -148.637167 6.9246 BFGS: 407 13:33:44 -149.000234 6.8056 BFGS: 408 13:33:44 -149.357152 6.6879 BFGS: 409 13:33:44 -149.707995 6.5718 BFGS: 410 13:33:44 -150.052836 6.4570 BFGS: 411 13:33:44 -150.391745 6.3436 BFGS: 412 13:33:44 -150.724793 6.2317 BFGS: 413 13:33:44 -151.052050 6.1210 BFGS: 414 13:33:45 -151.373584 6.0118 BFGS: 415 13:33:45 -151.689466 5.9044 BFGS: 416 13:33:45 -151.999773 5.7978 BFGS: 417 13:33:45 -152.304556 5.6924 BFGS: 418 13:33:45 -152.603882 5.5884 BFGS: 419 13:33:45 -152.897813 5.4856 BFGS: 420 13:33:45 -153.186416 5.3842 BFGS: 421 13:33:45 -153.469753 5.2839 BFGS: 422 13:33:45 -153.747883 5.1849 BFGS: 423 13:33:45 -154.020906 5.0871 BFGS: 424 13:33:45 -154.288840 4.9904 BFGS: 425 13:33:45 -154.551747 4.8949 BFGS: 426 13:33:45 -154.809684 4.8006 BFGS: 427 13:33:45 -155.062710 4.7075 BFGS: 428 13:33:46 -155.310881 4.6155 BFGS: 429 13:33:46 -155.554254 4.5247 BFGS: 430 13:33:46 -155.792895 4.4350 BFGS: 431 13:33:46 -156.026850 4.3463 BFGS: 432 13:33:46 -156.256171 4.2587 BFGS: 433 13:33:46 -156.480910 4.1722 BFGS: 434 13:33:46 -156.701121 4.0867 BFGS: 435 13:33:46 -156.916855 4.0023 BFGS: 436 13:33:46 -157.128164 3.9189 BFGS: 437 13:33:46 -157.335098 3.8365 BFGS: 438 13:33:46 -157.537758 3.7561 BFGS: 439 13:33:46 -157.736147 3.6758 BFGS: 440 13:33:46 -157.930309 3.5964 BFGS: 441 13:33:46 -158.120294 3.5180 BFGS: 442 13:33:46 -158.306151 3.4406 BFGS: 443 13:33:47 -158.487923 3.3641 BFGS: 444 13:33:47 -158.665657 3.2885 BFGS: 445 13:33:47 -158.839398 3.2138 BFGS: 446 13:33:47 -159.009192 3.1401 BFGS: 447 13:33:47 -159.175084 3.0672 BFGS: 448 13:33:47 -159.337118 2.9953 BFGS: 449 13:33:47 -159.495339 2.9243 BFGS: 450 13:33:47 -159.649789 2.8540 BFGS: 451 13:33:47 -159.800509 2.7847 BFGS: 452 13:33:47 -159.947591 2.7172 BFGS: 453 13:33:47 -160.091027 2.6496 BFGS: 454 13:33:47 -160.230863 2.5830 BFGS: 455 13:33:47 -160.367140 2.5170 BFGS: 456 13:33:47 -160.499891 2.4518 BFGS: 457 13:33:48 -160.629157 2.3875 BFGS: 458 13:33:48 -160.754976 2.3239 BFGS: 459 13:33:48 -160.877387 2.2610 BFGS: 460 13:33:48 -160.996428 2.1990 BFGS: 461 13:33:48 -161.112137 2.1377 BFGS: 462 13:33:48 -161.224552 2.0772 BFGS: 463 13:33:48 -161.333709 2.0174 BFGS: 464 13:33:48 -161.439645 1.9584 BFGS: 465 13:33:48 -161.542396 1.9001 BFGS: 466 13:33:48 -161.641998 1.8425 BFGS: 467 13:33:48 -161.738487 1.7856 BFGS: 468 13:33:48 -161.831897 1.7294 BFGS: 469 13:33:48 -161.922264 1.6739 BFGS: 470 13:33:48 -162.009621 1.6191 BFGS: 471 13:33:49 -162.094004 1.5650 BFGS: 472 13:33:49 -162.175444 1.5115 BFGS: 473 13:33:49 -162.254011 1.4595 BFGS: 474 13:33:49 -162.329725 1.4073 BFGS: 475 13:33:49 -162.402599 1.3558 BFGS: 476 13:33:49 -162.472666 1.3049 BFGS: 477 13:33:49 -162.539955 1.2546 BFGS: 478 13:33:49 -162.604511 1.2051 BFGS: 479 13:33:49 -162.666374 1.1564 BFGS: 480 13:33:49 -162.725561 1.1080 BFGS: 481 13:33:49 -162.782096 1.0602 BFGS: 482 13:33:49 -162.836011 1.0129 BFGS: 483 13:33:49 -162.887337 0.9663 BFGS: 484 13:33:49 -162.936105 0.9203 BFGS: 485 13:33:49 -162.982344 0.8748 BFGS: 486 13:33:50 -163.026094 0.8307 BFGS: 487 13:33:50 -163.067408 0.7863 BFGS: 488 13:33:50 -163.106327 0.7428 BFGS: 489 13:33:50 -163.142842 0.6996 BFGS: 490 13:33:50 -163.176976 0.6569 BFGS: 491 13:33:50 -163.208759 0.6147 BFGS: 492 13:33:50 -163.238219 0.5730 BFGS: 493 13:33:50 -163.265388 0.5319 BFGS: 494 13:33:50 -163.290294 0.4912 BFGS: 495 13:33:50 -163.312968 0.4511 BFGS: 496 13:33:50 -163.333440 0.4114 BFGS: 497 13:33:50 -163.351740 0.3723 BFGS: 498 13:33:50 -163.367900 0.3336 BFGS: 499 13:33:50 -163.381958 0.2956 BFGS: 500 13:33:51 -163.393950 0.2579 BFGS: 501 13:33:51 -163.403905 0.2206 BFGS: 502 13:33:51 -163.411862 0.1838 BFGS: 503 13:33:51 -163.417867 0.1474 BFGS: 504 13:33:51 -163.421983 0.1260 BFGS: 505 13:33:51 -163.424309 0.1187 BFGS: 506 13:33:51 -163.425091 0.1104 BFGS: 507 13:33:51 -163.425564 0.1029 BFGS: 508 13:33:51 -163.427720 0.1027 BFGS: 509 13:33:51 -163.430536 0.1241 BFGS: 510 13:33:51 -163.433847 0.1471 BFGS: 511 13:33:51 -163.435730 0.1547 BFGS: 512 13:33:51 -163.436704 0.1518 BFGS: 513 13:33:51 -163.437861 0.1451 BFGS: 514 13:33:51 -163.440653 0.1307 BFGS: 515 13:33:52 -163.444197 0.1173 BFGS: 516 13:33:52 -163.448279 0.1136 BFGS: 517 13:33:52 -163.452745 0.1155 BFGS: 518 13:33:52 -163.457432 0.1134 BFGS: 519 13:33:52 -163.462184 0.1083 BFGS: 520 13:33:52 -163.466862 0.1007 BFGS: 521 13:33:52 -163.471308 0.0916 BFGS: 522 13:33:52 -163.475455 0.0807 BFGS: 523 13:33:52 -163.479114 0.0701 BFGS: 524 13:33:52 -163.482392 0.0600 BFGS: 525 13:33:52 -163.485178 0.0555 BFGS: 526 13:33:52 -163.487424 0.0513 BFGS: 527 13:33:52 -163.489017 0.0479 BFGS: 528 13:33:52 -163.489956 0.0410 BFGS: 529 13:33:52 -163.490208 0.0342 BFGS: 530 13:33:53 -163.490290 0.0326 BFGS: 531 13:33:53 -163.490473 0.0273 BFGS: 532 13:33:53 -163.490528 0.0251 BFGS: 533 13:33:53 -163.490564 0.0235 BFGS: 534 13:33:53 -163.490598 0.0221 BFGS: 535 13:33:53 -163.490655 0.0192 BFGS: 536 13:33:53 -163.490732 0.0146 BFGS: 537 13:33:53 -163.490824 0.0087 BFGS: 538 13:33:53 -163.490893 0.0046 BFGS: 539 13:33:53 -163.490920 0.0018 BFGS: 540 13:33:53 -163.490924 0.0004 BFGS: 541 13:33:53 -163.490925 0.0001 BFGS: 542 13:33:53 -163.490925 0.0000 BFGS: 543 13:33:53 -163.490925 0.0000 BFGS: 544 13:33:54 -163.490925 0.0000 BFGS: 545 13:33:54 -163.490925 0.0000 BFGS: 546 13:33:54 -163.490925 0.0000 BFGS: 547 13:33:54 -163.490925 0.0000 BFGS: 548 13:33:54 -163.490925 0.0000 Minimization converged after 548 steps. Maximum force component: 5.089722470633264e-09 eV/Angstrom Maximum stress component: 3.7614543661584177e-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 2.69949692e-32] [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 6.20753151e-32 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 4.41121594e-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 0.00000000e+00] [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 1.40269193e-32 5.00000000e-01] [9.35805928e-01 1.74261492e-32 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 1.41712544e-32] [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 9.23014621e-33] [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([26.484672876098283, 9.118560974175942, 2.611974892877411]) forces = [[ 5.08972247e-09 1.79831907e-30 5.15121220e-31] [-5.08972247e-09 2.69747860e-30 -1.28780305e-31] [-5.08972247e-09 -3.59663813e-30 -1.04633998e-31] [ 5.08972247e-09 -1.79831907e-30 3.86340915e-31] [ 5.08972247e-09 -3.59663813e-30 -2.57560610e-31] [-5.08972247e-09 1.79831907e-30 -3.86340915e-31] [-5.08972247e-09 -1.79831907e-30 -1.28780305e-31] [ 5.08972247e-09 4.49579767e-30 -1.28780305e-31] [ 5.08972247e-09 0.00000000e+00 0.00000000e+00] [-5.08972247e-09 -8.99159533e-31 -1.28780305e-31] [-5.08972247e-09 -1.79831907e-30 -1.28780305e-31] [ 5.08972247e-09 0.00000000e+00 -2.89755686e-31] [ 5.08972247e-09 5.39495720e-30 0.00000000e+00] [-5.08972247e-09 0.00000000e+00 2.57560610e-31] [-5.08972247e-09 0.00000000e+00 0.00000000e+00] [ 5.08972247e-09 8.99159533e-31 0.00000000e+00] [ 2.03275930e-09 0.00000000e+00 2.57560610e-31] [-2.03275930e-09 -1.79831907e-30 7.72681829e-31] [-2.03275930e-09 1.79831907e-30 2.57560610e-31] [ 2.03275930e-09 -1.79831907e-30 -5.15121220e-31] [ 2.03275930e-09 0.00000000e+00 -5.15121220e-31] [-2.03275930e-09 1.79831907e-30 0.00000000e+00] [-2.03275930e-09 1.79831907e-30 -5.15121220e-31] [ 2.03275930e-09 0.00000000e+00 -2.09267995e-31] [ 2.03275930e-09 -4.49579767e-31 -5.15121220e-31] [-2.03275930e-09 -8.99159533e-31 -5.15121220e-31] [-2.03275930e-09 0.00000000e+00 5.15121220e-31] [ 2.03275930e-09 -1.79831907e-30 -1.93170457e-31] [ 2.03275930e-09 1.79831907e-30 5.15121220e-31] [-2.03275930e-09 1.79831907e-30 0.00000000e+00] [-2.03275930e-09 4.49579767e-31 -4.50731067e-31] [ 2.03275930e-09 8.99159533e-31 2.57560610e-31] [-2.61159038e-30 4.54040961e-09 0.00000000e+00] [-2.61159038e-30 -4.54040961e-09 0.00000000e+00] [ 5.22318075e-30 -4.54040961e-09 1.93170457e-31] [ 7.18187354e-30 4.54040961e-09 -2.57560610e-31] [-5.22318075e-30 4.54040961e-09 -2.57560610e-31] [-5.22318075e-30 -4.54040961e-09 2.57560610e-31] [ 4.57028316e-30 -4.54040961e-09 0.00000000e+00] [-2.61159038e-30 4.54040961e-09 -6.43901525e-32] [-3.26448797e-30 4.54040961e-09 6.43901525e-31] [-1.37108495e-29 -4.54040961e-09 -1.28780305e-31] [ 5.22318075e-30 -4.54040961e-09 -6.43901525e-31] [ 3.91738557e-30 4.54040961e-09 -6.43901525e-31] [-8.48766873e-30 4.54040961e-09 6.43901525e-31] [ 4.57028316e-30 -4.54040961e-09 -3.86340915e-31] [ 3.91738557e-30 -4.54040961e-09 3.86340915e-31] [-2.61159038e-30 4.54040961e-09 1.28780305e-31]] stress = [-1.70133310e-11 -3.76145437e-10 2.87308853e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.406060933911219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0