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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 17:00:53 -29.879826 0.765672 BFGS: 1 17:00:53 -29.942152 0.755821 BFGS: 2 17:00:54 -30.090557 0.713637 BFGS: 3 17:00:54 -30.125401 0.672380 BFGS: 4 17:00:54 -30.152928 0.612883 BFGS: 5 17:00:54 -30.191456 0.521613 BFGS: 6 17:00:54 -30.229370 0.425865 BFGS: 7 17:00:54 -30.263949 0.329412 BFGS: 8 17:00:54 -30.292109 0.234932 BFGS: 9 17:00:54 -30.311110 0.144507 BFGS: 10 17:00:54 -30.318625 0.066475 BFGS: 11 17:00:54 -30.319280 0.062381 BFGS: 12 17:00:54 -30.320705 0.063778 BFGS: 13 17:00:54 -30.321701 0.069334 BFGS: 14 17:00:54 -30.322987 0.075065 BFGS: 15 17:00:54 -30.324034 0.073268 BFGS: 16 17:00:54 -30.325184 0.064257 BFGS: 17 17:00:54 -30.326599 0.069406 BFGS: 18 17:00:54 -30.328493 0.070053 BFGS: 19 17:00:54 -30.330205 0.061182 BFGS: 20 17:00:54 -30.331083 0.047608 BFGS: 21 17:00:55 -30.331453 0.049257 BFGS: 22 17:00:55 -30.331835 0.050835 BFGS: 23 17:00:55 -30.332547 0.046861 BFGS: 24 17:00:55 -30.333571 0.034867 BFGS: 25 17:00:55 -30.334440 0.030580 BFGS: 26 17:00:55 -30.334783 0.022648 BFGS: 27 17:00:55 -30.334874 0.019338 BFGS: 28 17:00:55 -30.334956 0.017241 BFGS: 29 17:00:56 -30.335132 0.017612 BFGS: 30 17:00:56 -30.335373 0.016610 BFGS: 31 17:00:57 -30.335568 0.010589 BFGS: 32 17:00:57 -30.335630 0.006430 BFGS: 33 17:00:57 -30.335640 0.005708 BFGS: 34 17:00:58 -30.335644 0.005231 BFGS: 35 17:00:58 -30.335652 0.004148 BFGS: 36 17:00:58 -30.335663 0.004357 BFGS: 37 17:00:59 -30.335673 0.003582 BFGS: 38 17:00:59 -30.335676 0.002543 BFGS: 39 17:01:00 -30.335677 0.002068 BFGS: 40 17:01:00 -30.335677 0.001834 BFGS: 41 17:01:01 -30.335679 0.001977 BFGS: 42 17:01:01 -30.335680 0.002011 BFGS: 43 17:01:02 -30.335683 0.001786 BFGS: 44 17:01:02 -30.335684 0.001400 BFGS: 45 17:01:02 -30.335684 0.001166 BFGS: 46 17:01:03 -30.335684 0.001074 BFGS: 47 17:01:03 -30.335685 0.000967 BFGS: 48 17:01:03 -30.335685 0.001044 BFGS: 49 17:01:03 -30.335686 0.000938 BFGS: 50 17:01:04 -30.335687 0.000544 BFGS: 51 17:01:04 -30.335687 0.000230 BFGS: 52 17:01:05 -30.335687 0.000039 BFGS: 53 17:01:05 -30.335687 0.000003 BFGS: 54 17:01:06 -30.335687 0.000000 BFGS: 55 17:01:06 -30.335687 0.000000 Minimization converged after 55 steps. Maximum force component: 7.143244721424801e-09 eV/Angstrom Maximum stress component: 3.0467793811182563e-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([[7.067102830366107, 8.45190217928259e-37, 0.0], [-2.067102024772926e-36, 4.263068219339934, 0.0], [0.0, 0.0, 8.461357196102485]]) forces = [[-2.26625463e-09 -2.71032740e-46 -3.68030115e-09] [ 2.26625463e-09 2.71032740e-46 -3.68030115e-09] [ 2.26625463e-09 2.71032740e-46 3.68030115e-09] [-2.26625463e-09 -2.71032740e-46 3.68030115e-09] [ 4.20885046e-09 -2.10185491e-31 -2.93506951e-09] [-4.20885046e-09 -5.03357503e-46 -2.93506951e-09] [-4.20885046e-09 2.10185491e-31 2.93506951e-09] [ 4.20885046e-09 5.03357503e-46 2.93506951e-09] [ 7.14324472e-09 4.20370982e-31 1.75539411e-09] [-7.14324472e-09 -8.54296408e-46 1.75539411e-09] [-7.14324472e-09 -8.54296408e-46 -1.75539411e-09] [ 7.14324472e-09 4.20370982e-31 -1.75539411e-09]] stress = [ 3.04677938e-10 1.59452644e-10 2.54433849e-10 0.00000000e+00 0.00000000e+00 -4.09125705e-34] energy per atom = -2.52797395020548 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0