element(s): ['Mg', 'Si'] 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: ['7.0207', '0.59828792', '1.1449001', '0.14113347', '0.93929393', '0.034000586', '0.33204957', '0.75253352', '0.8745919'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si'] representative atom coordinates = [[0.14113347 0.25 0.93929393] [0.03400059 0.25 0.33204957] [0.75253352 0.25 0.8745919 ]] spacegroup = 62 cell = [[7.0207, 0, 0], [0, 4.2004, 0], [0, 0, 8.038]] ========================================= Step Time Energy fmax BFGS: 0 15:51:20 -29.879826 0.7657 BFGS: 1 15:51:20 -29.942152 0.7558 BFGS: 2 15:51:21 -30.090557 0.7136 BFGS: 3 15:51:21 -30.125401 0.6724 BFGS: 4 15:51:21 -30.152928 0.6129 BFGS: 5 15:51:21 -30.191456 0.5216 BFGS: 6 15:51:21 -30.229370 0.4259 BFGS: 7 15:51:21 -30.263949 0.3294 BFGS: 8 15:51:21 -30.292109 0.2349 BFGS: 9 15:51:21 -30.311110 0.1445 BFGS: 10 15:51:21 -30.318625 0.0665 BFGS: 11 15:51:21 -30.319280 0.0624 BFGS: 12 15:51:21 -30.320705 0.0638 BFGS: 13 15:51:21 -30.321701 0.0693 BFGS: 14 15:51:21 -30.322987 0.0751 BFGS: 15 15:51:21 -30.324034 0.0733 BFGS: 16 15:51:21 -30.325184 0.0643 BFGS: 17 15:51:21 -30.326599 0.0694 BFGS: 18 15:51:21 -30.328493 0.0701 BFGS: 19 15:51:21 -30.330205 0.0612 BFGS: 20 15:51:21 -30.331083 0.0476 BFGS: 21 15:51:21 -30.331453 0.0493 BFGS: 22 15:51:21 -30.331835 0.0508 BFGS: 23 15:51:21 -30.332547 0.0469 BFGS: 24 15:51:21 -30.333571 0.0349 BFGS: 25 15:51:21 -30.334440 0.0306 BFGS: 26 15:51:21 -30.334783 0.0226 BFGS: 27 15:51:22 -30.334874 0.0193 BFGS: 28 15:51:22 -30.334956 0.0172 BFGS: 29 15:51:22 -30.335132 0.0176 BFGS: 30 15:51:22 -30.335373 0.0166 BFGS: 31 15:51:22 -30.335568 0.0106 BFGS: 32 15:51:22 -30.335630 0.0064 BFGS: 33 15:51:22 -30.335640 0.0057 BFGS: 34 15:51:22 -30.335644 0.0052 BFGS: 35 15:51:22 -30.335652 0.0041 BFGS: 36 15:51:22 -30.335663 0.0044 BFGS: 37 15:51:22 -30.335673 0.0036 BFGS: 38 15:51:22 -30.335676 0.0025 BFGS: 39 15:51:22 -30.335677 0.0021 BFGS: 40 15:51:22 -30.335677 0.0018 BFGS: 41 15:51:22 -30.335679 0.0020 BFGS: 42 15:51:22 -30.335680 0.0020 BFGS: 43 15:51:22 -30.335683 0.0018 BFGS: 44 15:51:22 -30.335684 0.0014 BFGS: 45 15:51:22 -30.335684 0.0012 BFGS: 46 15:51:22 -30.335684 0.0011 BFGS: 47 15:51:22 -30.335685 0.0010 BFGS: 48 15:51:22 -30.335685 0.0010 BFGS: 49 15:51:22 -30.335686 0.0009 BFGS: 50 15:51:22 -30.335687 0.0005 BFGS: 51 15:51:22 -30.335687 0.0002 BFGS: 52 15:51:22 -30.335687 0.0000 BFGS: 53 15:51:22 -30.335687 0.0000 BFGS: 54 15:51:22 -30.335687 0.0000 BFGS: 55 15:51:23 -30.335687 0.0000 Minimization converged after 55 steps. Maximum force component: 7.143240254078171e-09 eV/Angstrom Maximum stress component: 3.046778880255471e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15046274 0.25 0.93576942] [0.34953726 0.75 0.43576942] [0.84953726 0.75 0.06423058] [0.65046274 0.25 0.56423058] [0.02544235 0.25 0.33235404] [0.47455765 0.75 0.83235404] [0.97455765 0.75 0.66764596] [0.52544235 0.25 0.16764596] [0.75746908 0.25 0.86870295] [0.74253092 0.75 0.36870295] [0.24253092 0.75 0.13129705] [0.25746908 0.25 0.63129705]] cellpar = Cell([[7.067102830366185, 1.3859181248158119e-36, 0.0], [-5.033039837928349e-36, 4.2630682193399965, 0.0], [0.0, 0.0, 8.461357196102337]]) forces = [[-2.26625331e-09 -4.20370982e-31 -3.68030242e-09] [ 2.26625331e-09 4.44431278e-46 -3.68030242e-09] [ 2.26625331e-09 4.20370982e-31 3.68030242e-09] [-2.26625331e-09 -4.44431278e-46 3.68030242e-09] [ 4.20884755e-09 -1.05092745e-31 -2.93507100e-09] [-4.20884755e-09 -1.05092745e-31 -2.93507100e-09] [-4.20884755e-09 -1.05092745e-31 2.93507100e-09] [ 4.20884755e-09 1.05092745e-31 2.93507100e-09] [ 7.14324025e-09 3.15278236e-31 1.75539078e-09] [-7.14324025e-09 -2.10185491e-31 1.75539078e-09] [-7.14324025e-09 -5.25463727e-31 -1.75539078e-09] [ 7.14324025e-09 1.40084931e-45 -1.75539078e-09]] stress = [3.04677888e-10 1.59452665e-10 2.54433872e-10 0.00000000e+00 0.00000000e+00 2.91205369e-46] energy per atom = -2.5279739502054785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0