element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A9BC3D5_hP18_189_fi_a_g_bh Parameter names: ['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6263', '1.1842657', '0.62512337', '0.5819788', '0.76262071', '0.24921377', '0.77737676'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.37487663 0. 0. ] [0.75078623 0. 0.22262324] [0. 0. 0. ] [0.4180212 0. 0.5 ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.23737929]] spacegroup = 189 cell = [[6.6263, 0, 0], [-3.31315, 5.7385441330968, 0], [0, 0, 7.8473]] ========================================= Step Time Energy fmax BFGS: 0 16:07:23 -53.938481 1.777159 BFGS: 1 16:07:23 -54.218452 1.512851 BFGS: 2 16:07:23 -54.735219 1.629979 BFGS: 3 16:07:23 -55.173041 1.576594 BFGS: 4 16:07:23 -55.550301 1.249391 BFGS: 5 16:07:23 -55.858328 0.699113 BFGS: 6 16:07:23 -56.056663 0.620946 BFGS: 7 16:07:24 -56.153486 0.656809 BFGS: 8 16:07:24 -56.233906 0.670906 BFGS: 9 16:07:24 -56.298936 0.646751 BFGS: 10 16:07:24 -56.387740 0.588680 BFGS: 11 16:07:24 -56.467976 0.665853 BFGS: 12 16:07:24 -56.536091 0.705006 BFGS: 13 16:07:24 -56.597119 0.695276 BFGS: 14 16:07:24 -56.653743 0.653584 BFGS: 15 16:07:24 -56.706152 0.601857 BFGS: 16 16:07:24 -56.754579 0.563857 BFGS: 17 16:07:24 -56.800694 0.560934 BFGS: 18 16:07:24 -56.847373 0.604307 BFGS: 19 16:07:24 -56.892501 0.677692 BFGS: 20 16:07:24 -56.937064 0.770790 BFGS: 21 16:07:24 -56.981271 0.871630 BFGS: 22 16:07:24 -57.026267 0.959161 BFGS: 23 16:07:24 -57.071007 1.015118 BFGS: 24 16:07:24 -57.115204 1.019430 BFGS: 25 16:07:24 -57.159656 0.935235 BFGS: 26 16:07:24 -57.204346 0.644359 BFGS: 27 16:07:25 -57.245482 0.521926 BFGS: 28 16:07:25 -57.300428 0.501565 BFGS: 29 16:07:25 -57.351785 0.473622 BFGS: 30 16:07:25 -57.399147 0.453051 BFGS: 31 16:07:25 -57.441692 0.427505 BFGS: 32 16:07:25 -57.477893 0.389075 BFGS: 33 16:07:25 -57.505784 0.432288 BFGS: 34 16:07:25 -57.524124 0.472370 BFGS: 35 16:07:25 -57.533527 0.487711 BFGS: 36 16:07:26 -57.549860 0.500209 BFGS: 37 16:07:26 -57.571579 0.497349 BFGS: 38 16:07:26 -57.595881 0.466134 BFGS: 39 16:07:26 -57.611094 0.422995 BFGS: 40 16:07:26 -57.618590 0.390853 BFGS: 41 16:07:26 -57.624640 0.360475 BFGS: 42 16:07:27 -57.633359 0.305919 BFGS: 43 16:07:27 -57.645940 0.219278 BFGS: 44 16:07:27 -57.655996 0.141480 BFGS: 45 16:07:28 -57.662567 0.087170 BFGS: 46 16:07:28 -57.664118 0.081901 BFGS: 47 16:07:28 -57.664368 0.057085 BFGS: 48 16:07:29 -57.664544 0.052855 BFGS: 49 16:07:29 -57.665042 0.068037 BFGS: 50 16:07:29 -57.665755 0.075057 BFGS: 51 16:07:29 -57.666790 0.073144 BFGS: 52 16:07:30 -57.667376 0.070312 BFGS: 53 16:07:30 -57.667516 0.064129 BFGS: 54 16:07:30 -57.667542 0.061320 BFGS: 55 16:07:30 -57.667551 0.059457 BFGS: 56 16:07:30 -57.667554 0.058826 BFGS: 57 16:07:31 -57.667558 0.058049 BFGS: 58 16:07:31 -57.667559 0.057813 BFGS: 59 16:07:31 -57.667570 0.056878 BFGS: 60 16:07:31 -57.667593 0.055657 BFGS: 61 16:07:31 -57.667658 0.054535 BFGS: 62 16:07:32 -57.667819 0.056984 BFGS: 63 16:07:32 -57.668217 0.059047 BFGS: 64 16:07:32 -57.669091 0.063891 BFGS: 65 16:07:32 -57.670598 0.069794 BFGS: 66 16:07:33 -57.672130 0.050887 BFGS: 67 16:07:33 -57.672859 0.020779 BFGS: 68 16:07:33 -57.672986 0.003766 BFGS: 69 16:07:34 -57.672992 0.000206 BFGS: 70 16:07:34 -57.672993 0.000026 BFGS: 71 16:07:34 -57.672993 0.000002 BFGS: 72 16:07:34 -57.672993 0.000000 BFGS: 73 16:07:35 -57.672993 0.000000 BFGS: 74 16:07:35 -57.672993 0.000000 BFGS: 75 16:07:35 -57.672993 0.000000 Minimization converged after 75 steps. Maximum force component: 1.5709816780784538e-09 eV/Angstrom Maximum stress component: 3.6501789361084735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.88880950e-01 0.00000000e+00 6.95264955e-35] [1.00000000e+00 3.88880950e-01 0.00000000e+00] [6.11119050e-01 6.11119050e-01 0.00000000e+00] [7.65008731e-01 2.08992257e-33 2.29528209e-01] [1.00000000e+00 7.65008731e-01 2.29528209e-01] [2.34991269e-01 2.34991269e-01 2.29528209e-01] [7.65008731e-01 3.70966272e-32 7.70471791e-01] [1.00000000e+00 7.65008731e-01 7.70471791e-01] [2.34991269e-01 2.34991269e-01 7.70471791e-01] [1.00000000e+00 2.63316809e-36 7.01648392e-70] [4.51377349e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 4.51377349e-01 5.00000000e-01] [5.48622651e-01 5.48622651e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.89477389e-01] [3.33333333e-01 6.66666667e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 8.10522611e-01] [6.66666667e-01 3.33333333e-01 1.89477389e-01]] cellpar = Cell([[6.810082754951129, 1.9645487186085072e-17, -5.523295839416786e-38], [-3.4050413774755643, 5.897704667661993, -1.8090522296059536e-36], [1.303038289784874e-36, 8.955805673425667e-37, 8.260026920298094]]) forces = [[-3.68918419e-10 -1.06443673e-27 2.99210104e-48] [ 1.84459210e-10 -3.19492723e-10 9.80006723e-47] [ 1.84459210e-10 3.19492723e-10 -1.00992773e-46] [ 3.52003731e-10 1.01539952e-27 -5.10621674e-10] [-1.76001866e-10 3.04844174e-10 -5.10621674e-10] [-1.76001866e-10 -3.04844174e-10 -5.10621674e-10] [ 3.52003731e-10 1.01537529e-27 5.10621674e-10] [-1.76001866e-10 3.04844174e-10 5.10621674e-10] [-1.76001866e-10 -3.04844174e-10 5.10621674e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.73121924e-10 -1.07649016e-27 3.02619343e-48] [ 1.86560962e-10 -3.23133065e-10 9.91173049e-47] [ 1.86560962e-10 3.23133065e-10 -1.02143498e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.11921001e-31 -1.93852860e-31 1.57098168e-09] [ 1.11921001e-31 -1.93852860e-31 -1.57098168e-09] [-1.39901251e-31 4.84632150e-32 -1.57098168e-09] [-2.23842002e-31 1.69685513e-46 1.57098168e-09]] stress = [-3.65017894e-11 -3.65017894e-11 -5.35599398e-12 -2.53020655e-34 1.46081543e-34 -1.00475062e-27] energy per atom = -3.2040551422958647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0