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 17:01:07 -13.017482 1.535798 BFGS: 1 17:01:07 -13.109592 1.539751 BFGS: 2 17:01:08 -13.319754 1.547033 BFGS: 3 17:01:08 -13.530127 1.551874 BFGS: 4 17:01:08 -13.740447 1.554346 BFGS: 5 17:01:08 -13.950560 1.553984 BFGS: 6 17:01:08 -14.160138 1.550851 BFGS: 7 17:01:08 -14.368850 1.544370 BFGS: 8 17:01:08 -14.576273 1.533981 BFGS: 9 17:01:08 -14.781992 1.519496 BFGS: 10 17:01:08 -14.985633 1.502018 BFGS: 11 17:01:08 -15.186627 1.478729 BFGS: 12 17:01:08 -15.384527 1.450596 BFGS: 13 17:01:09 -15.578825 1.418156 BFGS: 14 17:01:09 -15.768917 1.379628 BFGS: 15 17:01:09 -15.954238 1.335574 BFGS: 16 17:01:09 -16.134383 1.287555 BFGS: 17 17:01:09 -16.308716 1.232121 BFGS: 18 17:01:09 -16.476544 1.173784 BFGS: 19 17:01:09 -16.637219 1.109500 BFGS: 20 17:01:09 -16.790145 1.038122 BFGS: 21 17:01:10 -16.934590 0.957208 BFGS: 22 17:01:10 -17.069787 0.934328 BFGS: 23 17:01:10 -17.195090 0.996737 BFGS: 24 17:01:10 -17.309868 1.054902 BFGS: 25 17:01:10 -17.413474 1.106003 BFGS: 26 17:01:10 -17.505501 1.148212 BFGS: 27 17:01:10 -17.585848 1.178508 BFGS: 28 17:01:10 -17.654950 1.194288 BFGS: 29 17:01:11 -17.714074 1.188796 BFGS: 30 17:01:11 -17.765863 1.158334 BFGS: 31 17:01:11 -17.815401 1.095663 BFGS: 32 17:01:11 -17.870516 0.995395 BFGS: 33 17:01:11 -17.938620 0.895466 BFGS: 34 17:01:11 -18.025204 1.038691 BFGS: 35 17:01:12 -18.132563 1.152318 BFGS: 36 17:01:12 -18.260189 1.234422 BFGS: 37 17:01:12 -18.405211 1.283245 BFGS: 38 17:01:12 -18.564285 1.302631 BFGS: 39 17:01:12 -18.733450 1.298146 BFGS: 40 17:01:13 -18.909259 1.277856 BFGS: 41 17:01:13 -19.089386 1.247249 BFGS: 42 17:01:13 -19.270661 1.211367 BFGS: 43 17:01:13 -19.452907 1.328779 BFGS: 44 17:01:13 -19.637040 1.477675 BFGS: 45 17:01:14 -19.822573 1.617721 BFGS: 46 17:01:14 -20.010672 1.743843 BFGS: 47 17:01:14 -20.201272 1.850957 BFGS: 48 17:01:14 -20.394175 1.933315 BFGS: 49 17:01:14 -20.588614 1.984600 BFGS: 50 17:01:15 -20.784379 1.998073 BFGS: 51 17:01:15 -20.980443 1.964097 BFGS: 52 17:01:15 -21.174925 1.877766 BFGS: 53 17:01:15 -21.365567 1.816620 BFGS: 54 17:01:15 -21.548810 1.707185 BFGS: 55 17:01:16 -21.699397 1.539419 BFGS: 56 17:01:16 -21.827724 1.323746 BFGS: 57 17:01:16 -21.945729 1.257986 BFGS: 58 17:01:16 -22.069108 1.286494 BFGS: 59 17:01:17 -22.224257 1.303016 BFGS: 60 17:01:17 -22.360006 1.304957 BFGS: 61 17:01:17 -22.488502 1.294730 BFGS: 62 17:01:18 -22.613434 1.274816 BFGS: 63 17:01:18 -22.735486 1.248347 BFGS: 64 17:01:18 -22.853393 1.208916 BFGS: 65 17:01:18 -22.967496 1.161805 BFGS: 66 17:01:19 -23.074842 1.099847 BFGS: 67 17:01:19 -23.175023 1.027636 BFGS: 68 17:01:19 -23.265488 0.933255 BFGS: 69 17:01:19 -23.345295 0.818616 BFGS: 70 17:01:20 -23.412445 0.676062 BFGS: 71 17:01:20 -23.465631 0.504759 BFGS: 72 17:01:21 -23.504272 0.433706 BFGS: 73 17:01:21 -23.531851 0.414782 BFGS: 74 17:01:21 -23.554312 0.400910 BFGS: 75 17:01:21 -23.601587 0.391994 BFGS: 76 17:01:22 -23.618126 0.337190 BFGS: 77 17:01:22 -23.635596 0.260918 BFGS: 78 17:01:23 -23.649729 0.232804 BFGS: 79 17:01:23 -23.661554 0.256730 BFGS: 80 17:01:24 -23.669426 0.260452 BFGS: 81 17:01:24 -23.678038 0.231266 BFGS: 82 17:01:25 -23.691685 0.215076 BFGS: 83 17:01:25 -23.707267 0.281002 BFGS: 84 17:01:26 -23.716879 0.248228 BFGS: 85 17:01:27 -23.721575 0.211267 BFGS: 86 17:01:27 -23.725221 0.132555 BFGS: 87 17:01:27 -23.727999 0.121010 BFGS: 88 17:01:28 -23.730185 0.141522 BFGS: 89 17:01:28 -23.732102 0.149447 BFGS: 90 17:01:29 -23.735006 0.145847 BFGS: 91 17:01:29 -23.739647 0.131880 BFGS: 92 17:01:29 -23.744596 0.166378 BFGS: 93 17:01:30 -23.747893 0.174901 BFGS: 94 17:01:30 -23.750190 0.161553 BFGS: 95 17:01:31 -23.753012 0.139581 BFGS: 96 17:01:31 -23.758105 0.155139 BFGS: 97 17:01:32 -23.764911 0.159726 BFGS: 98 17:01:32 -23.769727 0.101915 BFGS: 99 17:01:33 -23.772268 0.076046 BFGS: 100 17:01:33 -23.772772 0.057918 BFGS: 101 17:01:34 -23.773116 0.043958 BFGS: 102 17:01:34 -23.773762 0.035361 BFGS: 103 17:01:35 -23.774322 0.021177 BFGS: 104 17:01:35 -23.774572 0.007276 BFGS: 105 17:01:35 -23.774608 0.002034 BFGS: 106 17:01:36 -23.774610 0.000258 BFGS: 107 17:01:36 -23.774610 0.000098 BFGS: 108 17:01:36 -23.774610 0.000011 BFGS: 109 17:01:37 -23.774610 0.000003 BFGS: 110 17:01:37 -23.774610 0.000000 BFGS: 111 17:01:37 -23.774610 0.000000 BFGS: 112 17:01:38 -23.774610 0.000000 BFGS: 113 17:01:38 -23.774610 0.000000 Minimization converged after 113 steps. Maximum force component: 9.893564000633003e-10 eV/Angstrom Maximum stress component: 1.6517538145077968e-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, 6.27425276026942e-36, 0.0], [1.727097088311063e-35, 3.9719038128346686, 0.0], [0.0, 0.0, 8.212207826921452]]) forces = [[ 4.30455221e-10 7.83319909e-31 -6.62804686e-10] [-4.30455221e-10 3.91659955e-31 -6.62804686e-10] [-4.30455221e-10 3.91659955e-31 6.62804686e-10] [ 4.30455221e-10 7.83319909e-31 6.62804686e-10] [ 2.59815934e-10 7.83319909e-31 9.89356400e-10] [-2.59815934e-10 3.91659955e-31 9.89356400e-10] [-2.59815934e-10 -7.83319909e-31 -9.89356400e-10] [ 2.59815934e-10 -3.91659955e-31 -9.89356400e-10] [ 1.24009146e-10 1.56663982e-30 8.70679884e-11] [-1.24009146e-10 -1.41107211e-46 8.70679884e-11] [-1.24009146e-10 -1.56663982e-30 -8.70679884e-11] [ 1.24009146e-10 2.34995973e-30 -8.70679884e-11]] stress = [ 5.07786553e-11 8.73315913e-11 1.65175381e-10 0.00000000e+00 0.00000000e+00 -2.37603459e-47] energy per atom = -1.9812174993250133 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0