element(s): ['Mg', 'Pb'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.68', '0.5924349', '1.1389193', '0.95680111', '0.31974292', '0.87093684', '0.9423381', '0.76124368', '0.62641446'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Pb'] representative atom coordinates = [[0.95680111 0.25 0.31974292] [0.87093684 0.25 0.9423381 ] [0.76124368 0.25 0.62641446]] spacegroup = 62 cell = [[7.68, 0, 0], [0, 4.5499, 0], [0, 0, 8.7469]] ========================================= Step Time Energy fmax BFGS: 0 15:49:16 -13.017482 1.5358 BFGS: 1 15:49:17 -13.109592 1.5398 BFGS: 2 15:49:17 -13.319754 1.5470 BFGS: 3 15:49:17 -13.530127 1.5519 BFGS: 4 15:49:17 -13.740447 1.5543 BFGS: 5 15:49:17 -13.950560 1.5540 BFGS: 6 15:49:17 -14.160138 1.5509 BFGS: 7 15:49:18 -14.368850 1.5444 BFGS: 8 15:49:18 -14.576273 1.5340 BFGS: 9 15:49:18 -14.781992 1.5195 BFGS: 10 15:49:18 -14.985633 1.5020 BFGS: 11 15:49:18 -15.186627 1.4787 BFGS: 12 15:49:18 -15.384527 1.4506 BFGS: 13 15:49:18 -15.578825 1.4182 BFGS: 14 15:49:18 -15.768917 1.3796 BFGS: 15 15:49:18 -15.954238 1.3356 BFGS: 16 15:49:19 -16.134383 1.2876 BFGS: 17 15:49:19 -16.308716 1.2321 BFGS: 18 15:49:19 -16.476544 1.1738 BFGS: 19 15:49:19 -16.637219 1.1095 BFGS: 20 15:49:19 -16.790145 1.0381 BFGS: 21 15:49:20 -16.934590 0.9572 BFGS: 22 15:49:20 -17.069787 0.9343 BFGS: 23 15:49:20 -17.195090 0.9967 BFGS: 24 15:49:20 -17.309868 1.0549 BFGS: 25 15:49:20 -17.413474 1.1060 BFGS: 26 15:49:21 -17.505501 1.1482 BFGS: 27 15:49:21 -17.585848 1.1785 BFGS: 28 15:49:21 -17.654950 1.1943 BFGS: 29 15:49:21 -17.714074 1.1888 BFGS: 30 15:49:21 -17.765863 1.1583 BFGS: 31 15:49:21 -17.815401 1.0957 BFGS: 32 15:49:21 -17.870516 0.9954 BFGS: 33 15:49:21 -17.938620 0.8955 BFGS: 34 15:49:21 -18.025204 1.0387 BFGS: 35 15:49:21 -18.132563 1.1523 BFGS: 36 15:49:22 -18.260189 1.2344 BFGS: 37 15:49:22 -18.405211 1.2832 BFGS: 38 15:49:22 -18.564285 1.3026 BFGS: 39 15:49:23 -18.733450 1.2981 BFGS: 40 15:49:23 -18.909259 1.2779 BFGS: 41 15:49:24 -19.089386 1.2472 BFGS: 42 15:49:24 -19.270661 1.2114 BFGS: 43 15:49:24 -19.452907 1.3288 BFGS: 44 15:49:24 -19.637040 1.4777 BFGS: 45 15:49:25 -19.822573 1.6177 BFGS: 46 15:49:25 -20.010672 1.7438 BFGS: 47 15:49:25 -20.201272 1.8510 BFGS: 48 15:49:25 -20.394175 1.9333 BFGS: 49 15:49:25 -20.588614 1.9846 BFGS: 50 15:49:25 -20.784379 1.9981 BFGS: 51 15:49:26 -20.980443 1.9641 BFGS: 52 15:49:26 -21.174925 1.8778 BFGS: 53 15:49:27 -21.365567 1.8166 BFGS: 54 15:49:27 -21.548810 1.7072 BFGS: 55 15:49:27 -21.699397 1.5394 BFGS: 56 15:49:27 -21.827724 1.3237 BFGS: 57 15:49:28 -21.945729 1.2580 BFGS: 58 15:49:28 -22.069108 1.2865 BFGS: 59 15:49:28 -22.224257 1.3030 BFGS: 60 15:49:28 -22.360006 1.3050 BFGS: 61 15:49:29 -22.488502 1.2947 BFGS: 62 15:49:29 -22.613434 1.2748 BFGS: 63 15:49:29 -22.735486 1.2483 BFGS: 64 15:49:30 -22.853393 1.2089 BFGS: 65 15:49:30 -22.967496 1.1618 BFGS: 66 15:49:30 -23.074842 1.0998 BFGS: 67 15:49:31 -23.175023 1.0276 BFGS: 68 15:49:31 -23.265488 0.9333 BFGS: 69 15:49:31 -23.345295 0.8186 BFGS: 70 15:49:32 -23.412445 0.6761 BFGS: 71 15:49:32 -23.465631 0.5048 BFGS: 72 15:49:32 -23.504272 0.4337 BFGS: 73 15:49:32 -23.531851 0.4148 BFGS: 74 15:49:33 -23.554312 0.4009 BFGS: 75 15:49:33 -23.601587 0.3920 BFGS: 76 15:49:33 -23.618126 0.3372 BFGS: 77 15:49:33 -23.635596 0.2609 BFGS: 78 15:49:33 -23.649729 0.2328 BFGS: 79 15:49:33 -23.661554 0.2567 BFGS: 80 15:49:33 -23.669426 0.2605 BFGS: 81 15:49:34 -23.678038 0.2313 BFGS: 82 15:49:34 -23.691685 0.2151 BFGS: 83 15:49:34 -23.707267 0.2810 BFGS: 84 15:49:34 -23.716879 0.2482 BFGS: 85 15:49:35 -23.721575 0.2113 BFGS: 86 15:49:35 -23.725221 0.1326 BFGS: 87 15:49:35 -23.727999 0.1210 BFGS: 88 15:49:35 -23.730185 0.1415 BFGS: 89 15:49:35 -23.732102 0.1494 BFGS: 90 15:49:36 -23.735006 0.1458 BFGS: 91 15:49:36 -23.739647 0.1319 BFGS: 92 15:49:36 -23.744596 0.1664 BFGS: 93 15:49:37 -23.747893 0.1749 BFGS: 94 15:49:37 -23.750190 0.1616 BFGS: 95 15:49:38 -23.753012 0.1396 BFGS: 96 15:49:38 -23.758105 0.1551 BFGS: 97 15:49:38 -23.764911 0.1597 BFGS: 98 15:49:38 -23.769727 0.1019 BFGS: 99 15:49:38 -23.772268 0.0760 BFGS: 100 15:49:39 -23.772772 0.0579 BFGS: 101 15:49:39 -23.773116 0.0440 BFGS: 102 15:49:39 -23.773762 0.0354 BFGS: 103 15:49:39 -23.774322 0.0212 BFGS: 104 15:49:40 -23.774572 0.0073 BFGS: 105 15:49:40 -23.774608 0.0020 BFGS: 106 15:49:40 -23.774610 0.0003 BFGS: 107 15:49:41 -23.774610 0.0001 BFGS: 108 15:49:41 -23.774610 0.0000 BFGS: 109 15:49:41 -23.774610 0.0000 BFGS: 110 15:49:41 -23.774610 0.0000 BFGS: 111 15:49:41 -23.774610 0.0000 BFGS: 112 15:49:41 -23.774610 0.0000 BFGS: 113 15:49:41 -23.774610 0.0000 Minimization converged after 113 steps. Maximum force component: 9.893516771213004e-10 eV/Angstrom Maximum stress component: 1.651751228087619e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Pb', 'Pb', 'Pb', 'Pb'] basis = [[0.88228824 0.25 0.24824402] [0.61771176 0.75 0.74824402] [0.11771176 0.75 0.75175598] [0.38228824 0.25 0.25175598] [0.87444149 0.25 0.92357652] [0.62555851 0.75 0.42357652] [0.12555851 0.75 0.07642348] [0.37444149 0.25 0.57642348] [0.86984049 0.25 0.59138815] [0.63015951 0.75 0.09138815] [0.13015951 0.75 0.40861185] [0.36984049 0.25 0.90861185]] cellpar = Cell([[5.513996914799111, 5.5072233826413076e-36, 0.0], [-5.662343295877173e-36, 3.9719038128346678, 0.0], [0.0, 0.0, 8.212207826921452]]) forces = [[ 4.30454283e-10 1.46872483e-31 -6.62801114e-10] [-4.30454283e-10 -4.29925502e-46 -6.62801114e-10] [-4.30454283e-10 -1.46872483e-31 6.62801114e-10] [ 4.30454283e-10 4.29925502e-46 6.62801114e-10] [ 2.59816081e-10 4.89574943e-32 9.89351677e-10] [-2.59816081e-10 -1.46872483e-31 9.89351677e-10] [-2.59816081e-10 -4.89574943e-32 -9.89351677e-10] [ 2.59816081e-10 2.59496916e-46 -9.89351677e-10] [ 1.24005934e-10 1.95829977e-31 8.70704589e-11] [-1.24005934e-10 -1.95829977e-31 8.70704589e-11] [-1.24005934e-10 -1.95829977e-31 -8.70704589e-11] [ 1.24005934e-10 1.23853602e-46 -8.70704589e-11]] stress = [ 5.07782849e-11 8.73309774e-11 1.65175123e-10 0.00000000e+00 0.00000000e+00 -1.12560293e-33] energy per atom = -1.9812174993250125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0