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 11:58:53 -13.017482 1.535798 BFGS: 1 11:58:53 -13.109592 1.539751 BFGS: 2 11:58:53 -13.319754 1.547033 BFGS: 3 11:58:53 -13.530127 1.551874 BFGS: 4 11:58:54 -13.740447 1.554346 BFGS: 5 11:58:54 -13.950560 1.553984 BFGS: 6 11:58:54 -14.160138 1.550851 BFGS: 7 11:58:54 -14.368850 1.544370 BFGS: 8 11:58:55 -14.576273 1.533981 BFGS: 9 11:58:55 -14.781992 1.519496 BFGS: 10 11:58:55 -14.985633 1.502018 BFGS: 11 11:58:55 -15.186627 1.478729 BFGS: 12 11:58:55 -15.384527 1.450596 BFGS: 13 11:58:56 -15.578825 1.418156 BFGS: 14 11:58:56 -15.768917 1.379628 BFGS: 15 11:58:56 -15.954238 1.335574 BFGS: 16 11:58:56 -16.134383 1.287555 BFGS: 17 11:58:57 -16.308716 1.232121 BFGS: 18 11:58:57 -16.476544 1.173784 BFGS: 19 11:58:57 -16.637219 1.109500 BFGS: 20 11:58:57 -16.790145 1.038122 BFGS: 21 11:58:58 -16.934590 0.957208 BFGS: 22 11:58:58 -17.069787 0.934328 BFGS: 23 11:58:58 -17.195090 0.996737 BFGS: 24 11:58:58 -17.309868 1.054902 BFGS: 25 11:58:59 -17.413474 1.106003 BFGS: 26 11:58:59 -17.505501 1.148212 BFGS: 27 11:58:59 -17.585848 1.178508 BFGS: 28 11:58:59 -17.654950 1.194288 BFGS: 29 11:59:00 -17.714074 1.188796 BFGS: 30 11:59:00 -17.765863 1.158334 BFGS: 31 11:59:00 -17.815401 1.095663 BFGS: 32 11:59:01 -17.870516 0.995395 BFGS: 33 11:59:01 -17.938620 0.895466 BFGS: 34 11:59:01 -18.025204 1.038691 BFGS: 35 11:59:01 -18.132563 1.152318 BFGS: 36 11:59:02 -18.260189 1.234422 BFGS: 37 11:59:02 -18.405211 1.283245 BFGS: 38 11:59:02 -18.564285 1.302631 BFGS: 39 11:59:03 -18.733450 1.298146 BFGS: 40 11:59:03 -18.909259 1.277856 BFGS: 41 11:59:03 -19.089386 1.247249 BFGS: 42 11:59:03 -19.270661 1.211367 BFGS: 43 11:59:04 -19.452907 1.328779 BFGS: 44 11:59:04 -19.637040 1.477675 BFGS: 45 11:59:04 -19.822573 1.617721 BFGS: 46 11:59:05 -20.010672 1.743843 BFGS: 47 11:59:05 -20.201272 1.850957 BFGS: 48 11:59:05 -20.394175 1.933315 BFGS: 49 11:59:05 -20.588614 1.984600 BFGS: 50 11:59:06 -20.784379 1.998073 BFGS: 51 11:59:06 -20.980443 1.964097 BFGS: 52 11:59:06 -21.174925 1.877766 BFGS: 53 11:59:07 -21.365567 1.816620 BFGS: 54 11:59:07 -21.548810 1.707185 BFGS: 55 11:59:07 -21.699397 1.539419 BFGS: 56 11:59:08 -21.827724 1.323746 BFGS: 57 11:59:08 -21.945729 1.257986 BFGS: 58 11:59:08 -22.069108 1.286494 BFGS: 59 11:59:08 -22.224257 1.303016 BFGS: 60 11:59:09 -22.360006 1.304957 BFGS: 61 11:59:09 -22.488502 1.294730 BFGS: 62 11:59:09 -22.613434 1.274816 BFGS: 63 11:59:10 -22.735486 1.248347 BFGS: 64 11:59:10 -22.853393 1.208916 BFGS: 65 11:59:10 -22.967496 1.161805 BFGS: 66 11:59:10 -23.074842 1.099847 BFGS: 67 11:59:11 -23.175023 1.027636 BFGS: 68 11:59:11 -23.265488 0.933255 BFGS: 69 11:59:11 -23.345295 0.818616 BFGS: 70 11:59:12 -23.412445 0.676062 BFGS: 71 11:59:12 -23.465631 0.504759 BFGS: 72 11:59:12 -23.504272 0.433706 BFGS: 73 11:59:13 -23.531851 0.414782 BFGS: 74 11:59:13 -23.554312 0.400910 BFGS: 75 11:59:13 -23.601587 0.391994 BFGS: 76 11:59:14 -23.618126 0.337190 BFGS: 77 11:59:14 -23.635596 0.260918 BFGS: 78 11:59:14 -23.649729 0.232804 BFGS: 79 11:59:15 -23.661554 0.256730 BFGS: 80 11:59:15 -23.669426 0.260452 BFGS: 81 11:59:15 -23.678038 0.231266 BFGS: 82 11:59:16 -23.691685 0.215076 BFGS: 83 11:59:16 -23.707267 0.281002 BFGS: 84 11:59:16 -23.716879 0.248228 BFGS: 85 11:59:17 -23.721575 0.211267 BFGS: 86 11:59:17 -23.725221 0.132555 BFGS: 87 11:59:17 -23.727999 0.121010 BFGS: 88 11:59:18 -23.730185 0.141522 BFGS: 89 11:59:18 -23.732102 0.149447 BFGS: 90 11:59:18 -23.735006 0.145847 BFGS: 91 11:59:18 -23.739647 0.131880 BFGS: 92 11:59:19 -23.744596 0.166378 BFGS: 93 11:59:19 -23.747893 0.174901 BFGS: 94 11:59:19 -23.750190 0.161553 BFGS: 95 11:59:20 -23.753012 0.139581 BFGS: 96 11:59:20 -23.758105 0.155139 BFGS: 97 11:59:20 -23.764911 0.159726 BFGS: 98 11:59:21 -23.769727 0.101915 BFGS: 99 11:59:21 -23.772268 0.076046 BFGS: 100 11:59:21 -23.772772 0.057918 BFGS: 101 11:59:22 -23.773116 0.043958 BFGS: 102 11:59:22 -23.773762 0.035361 BFGS: 103 11:59:22 -23.774322 0.021177 BFGS: 104 11:59:23 -23.774572 0.007276 BFGS: 105 11:59:23 -23.774608 0.002034 BFGS: 106 11:59:23 -23.774610 0.000258 BFGS: 107 11:59:24 -23.774610 0.000098 BFGS: 108 11:59:24 -23.774610 0.000011 BFGS: 109 11:59:24 -23.774610 0.000003 BFGS: 110 11:59:24 -23.774610 0.000000 BFGS: 111 11:59:25 -23.774610 0.000000 BFGS: 112 11:59:25 -23.774610 0.000000 BFGS: 113 11:59:26 -23.774610 0.000000 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