element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A3B2C_cF96_227_f_e_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1641', '0.21272625', '0.81579023'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Si'] representative atom coordinates = [[0.30920977 0. 0. ] [0.33772625 0.33772625 0.33772625] [0.125 0.125 0.125 ]] spacegroup = 227 cell = [[11.1641, 0, 0], [0, 11.1641, 0], [0, 0, 11.1641]] ========================================= Step Time Energy fmax BFGS: 0 16:14:16 -323.863035 2.5238 BFGS: 1 16:14:16 -327.760539 2.3594 BFGS: 2 16:14:17 -332.721081 2.0914 BFGS: 3 16:14:17 -336.847157 1.7399 BFGS: 4 16:14:17 -339.953264 1.3068 BFGS: 5 16:14:17 -342.021062 0.8269 BFGS: 6 16:14:17 -343.152886 0.4265 BFGS: 7 16:14:17 -343.539842 0.5681 BFGS: 8 16:14:18 -343.649544 0.6519 BFGS: 9 16:14:18 -344.099822 0.8594 BFGS: 10 16:14:18 -345.265416 1.0189 BFGS: 11 16:14:18 -347.446160 1.2325 BFGS: 12 16:14:19 -350.342335 1.2585 BFGS: 13 16:14:20 -353.149953 1.3149 BFGS: 14 16:14:20 -355.530119 1.3601 BFGS: 15 16:14:21 -357.560246 1.3642 BFGS: 16 16:14:22 -359.405908 1.3154 BFGS: 17 16:14:22 -361.732088 1.2125 BFGS: 18 16:14:22 -369.402230 4.6321 BFGS: 19 16:14:23 -381.840878 4.0799 BFGS: 20 16:14:24 -384.432025 0.5035 BFGS: 21 16:14:25 -384.644248 0.3732 BFGS: 22 16:14:26 -384.950111 0.3810 BFGS: 23 16:14:27 -384.961020 0.3787 BFGS: 24 16:14:28 -385.025168 0.3598 BFGS: 25 16:14:29 -385.072069 0.3409 BFGS: 26 16:14:30 -385.100391 0.3231 BFGS: 27 16:14:31 -385.124490 0.3082 BFGS: 28 16:14:32 -385.153812 0.2949 BFGS: 29 16:14:32 -385.187384 0.2914 BFGS: 30 16:14:33 -385.223526 0.2988 BFGS: 31 16:14:34 -385.261046 0.2993 BFGS: 32 16:14:34 -385.299085 0.2951 BFGS: 33 16:14:35 -385.336987 0.2877 BFGS: 34 16:14:36 -385.374243 0.2779 BFGS: 35 16:14:37 -385.410458 0.2665 BFGS: 36 16:14:39 -385.445334 0.2539 BFGS: 37 16:14:39 -385.478653 0.2405 BFGS: 38 16:14:40 -385.510254 0.2266 BFGS: 39 16:14:41 -385.540028 0.2123 BFGS: 40 16:14:41 -385.567900 0.1979 BFGS: 41 16:14:42 -385.593823 0.1834 BFGS: 42 16:14:43 -385.617771 0.1690 BFGS: 43 16:14:43 -385.639731 0.1547 BFGS: 44 16:14:44 -385.659702 0.1406 BFGS: 45 16:14:44 -385.677691 0.1267 BFGS: 46 16:14:45 -385.693707 0.1131 BFGS: 47 16:14:45 -385.707765 0.0997 BFGS: 48 16:14:46 -385.719879 0.0865 BFGS: 49 16:14:47 -385.730040 0.0730 BFGS: 50 16:14:48 -385.738261 0.0605 BFGS: 51 16:14:48 -385.744523 0.0456 BFGS: 52 16:14:49 -385.748463 0.0268 BFGS: 53 16:14:49 -385.749529 0.0122 BFGS: 54 16:14:50 -385.749845 0.0073 BFGS: 55 16:14:51 -385.750203 0.0021 BFGS: 56 16:14:52 -385.750233 0.0006 BFGS: 57 16:14:52 -385.750235 0.0001 BFGS: 58 16:14:53 -385.750235 0.0000 BFGS: 59 16:14:54 -385.750235 0.0000 BFGS: 60 16:14:55 -385.750235 0.0000 BFGS: 61 16:14:56 -385.750235 0.0000 Minimization converged after 61 steps. Maximum force component: 2.7775446833279445e-09 eV/Angstrom Maximum stress component: 1.3967588571314593e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.52909411e-01 0.00000000e+00 2.76477961e-33] [7.47090589e-01 5.00000000e-01 5.00000000e-01] [2.47090589e-01 5.00000000e-01 1.56718951e-32] [7.52909411e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.52909411e-01 1.90325709e-32] [5.00000000e-01 7.47090589e-01 5.00000000e-01] [1.48101598e-32 2.47090589e-01 5.00000000e-01] [5.00000000e-01 7.52909411e-01 2.49939707e-33] [0.00000000e+00 0.00000000e+00 2.52909411e-01] [5.00000000e-01 5.00000000e-01 7.47090589e-01] [5.00000000e-01 2.85404124e-33 2.47090589e-01] [6.82196009e-33 5.00000000e-01 7.52909411e-01] [7.50000000e-01 5.02909411e-01 7.50000000e-01] [2.50000000e-01 9.97090589e-01 2.50000000e-01] [2.50000000e-01 4.97090589e-01 7.50000000e-01] [7.50000000e-01 2.90941086e-03 2.50000000e-01] [2.90941086e-03 2.50000000e-01 7.50000000e-01] [4.97090589e-01 7.50000000e-01 2.50000000e-01] [9.97090589e-01 2.50000000e-01 2.50000000e-01] [5.02909411e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.97090589e-01] [2.50000000e-01 7.50000000e-01 2.90941086e-03] [7.50000000e-01 7.50000000e-01 5.02909411e-01] [2.50000000e-01 2.50000000e-01 9.97090589e-01] [2.90941086e-03 7.50000000e-01 2.50000000e-01] [4.97090589e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.90941086e-03 7.50000000e-01] [7.50000000e-01 4.97090589e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.90941086e-03] [2.50000000e-01 7.50000000e-01 4.97090589e-01] [0.00000000e+00 7.52909411e-01 5.00000000e-01] [5.00000000e-01 2.47090589e-01 3.73220778e-33] [2.47090589e-01 5.67430685e-33 5.00000000e-01] [7.52909411e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.52909411e-01] [0.00000000e+00 5.00000000e-01 2.47090589e-01] [2.52909411e-01 5.00000000e-01 5.00000000e-01] [7.47090589e-01 3.88951926e-33 2.22651161e-32] [1.22904748e-32 7.47090589e-01 1.41857671e-32] [5.00000000e-01 2.52909411e-01 5.00000000e-01] [9.97090589e-01 7.50000000e-01 7.50000000e-01] [5.02909411e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.97090589e-01] [2.50000000e-01 2.50000000e-01 5.02909411e-01] [2.50000000e-01 5.02909411e-01 2.50000000e-01] [7.50000000e-01 9.97090589e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.52909411e-01] [0.00000000e+00 6.21471703e-33 7.47090589e-01] [3.75675032e-01 3.75675032e-01 3.75675032e-01] [6.24324968e-01 1.24324968e-01 8.75675032e-01] [1.24324968e-01 8.75675032e-01 6.24324968e-01] [8.75675032e-01 6.24324968e-01 1.24324968e-01] [1.25675032e-01 6.25675032e-01 3.74324968e-01] [8.74324968e-01 8.74324968e-01 8.74324968e-01] [6.25675032e-01 3.74324968e-01 1.25675032e-01] [3.74324968e-01 1.25675032e-01 6.25675032e-01] [6.25675032e-01 1.25675032e-01 3.74324968e-01] [1.25675032e-01 3.74324968e-01 6.25675032e-01] [3.74324968e-01 6.25675032e-01 1.25675032e-01] [1.24324968e-01 6.24324968e-01 8.75675032e-01] [6.24324968e-01 8.75675032e-01 1.24324968e-01] [8.75675032e-01 1.24324968e-01 6.24324968e-01] [3.75675032e-01 8.75675032e-01 8.75675032e-01] [6.24324968e-01 6.24324968e-01 3.75675032e-01] [1.24324968e-01 3.75675032e-01 1.24324968e-01] [1.25675032e-01 1.25675032e-01 8.74324968e-01] [8.74324968e-01 3.74324968e-01 3.74324968e-01] [6.25675032e-01 8.74324968e-01 6.25675032e-01] [6.25675032e-01 6.25675032e-01 8.74324968e-01] [1.25675032e-01 8.74324968e-01 1.25675032e-01] [1.24324968e-01 1.24324968e-01 3.75675032e-01] [6.24324968e-01 3.75675032e-01 6.24324968e-01] [8.75675032e-01 3.75675032e-01 8.75675032e-01] [3.75675032e-01 6.24324968e-01 6.24324968e-01] [3.74324968e-01 8.74324968e-01 3.74324968e-01] [8.74324968e-01 1.25675032e-01 1.25675032e-01] [8.74324968e-01 6.25675032e-01 6.25675032e-01] [3.75675032e-01 1.24324968e-01 1.24324968e-01] [8.75675032e-01 8.75675032e-01 3.75675032e-01] [3.74324968e-01 3.74324968e-01 8.74324968e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01]] cellpar = Cell([[11.404255678250605, -1.3286248786869987e-32, 2.466269858863939e-32], [1.5343326195250867e-33, 11.404255678250605, -6.718693832090619e-18], [-2.346131727041447e-32, -6.718693832090615e-18, 11.404255678250605]]) forces = [[-2.77754468e-09 -1.43496810e-31 -6.32557368e-31] [ 2.77754468e-09 -4.68561013e-32 2.57708557e-31] [ 2.77754468e-09 -1.17140253e-31 2.81136608e-31] [-2.77754468e-09 -1.40568304e-31 -9.95692154e-32] [ 1.75710380e-31 -2.77754468e-09 1.63647754e-27] [ 2.86993621e-31 2.77754468e-09 -1.63627474e-27] [ 7.02841520e-32 2.77754468e-09 -1.63684653e-27] [ 4.21704912e-31 -2.77754468e-09 1.63613783e-27] [ 3.04564659e-31 1.63626083e-27 -2.77754468e-09] [ 1.63996355e-31 -1.63638382e-27 2.77754468e-09] [-2.92850633e-31 -1.63600897e-27 2.77754468e-09] [ 1.68938209e-31 1.63652732e-27 -2.77754468e-09] [-5.62273216e-31 -2.77754468e-09 1.63589183e-27] [-2.81136608e-31 2.77754468e-09 -1.63666496e-27] [ 1.22997266e-31 2.77754468e-09 -1.63673524e-27] [-1.63996355e-31 -2.77754468e-09 1.63629011e-27] [-2.77754468e-09 3.51420760e-31 2.10852456e-31] [ 2.77754468e-09 1.17140253e-31 -2.81136608e-31] [ 2.77754468e-09 1.17140253e-31 5.15417115e-31] [-2.77754468e-09 1.09818988e-31 4.72953773e-31] [-2.34280507e-32 -1.63668839e-27 2.77754468e-09] [-2.59172811e-31 1.63642775e-27 -2.77754468e-09] [-2.34280507e-32 1.63664153e-27 -2.77754468e-09] [-3.16278684e-31 -1.63692267e-27 2.77754468e-09] [-2.77754468e-09 3.74848811e-31 2.10852456e-31] [ 2.77754468e-09 4.68561013e-31 1.52282329e-31] [-4.62704001e-31 -2.77754468e-09 1.63634868e-27] [-4.68561013e-32 2.77754468e-09 -1.63640725e-27] [ 3.74848811e-31 1.63668839e-27 -2.77754468e-09] [ 2.10852456e-31 -1.63590355e-27 2.77754468e-09] [-3.45563747e-31 -2.77754468e-09 1.63612612e-27] [ 9.70067723e-32 2.77754468e-09 -1.63590355e-27] [ 2.77754468e-09 -5.50559191e-31 -2.57708557e-31] [-2.77754468e-09 -2.63565570e-32 8.19981773e-31] [ 1.75710380e-32 1.63625497e-27 -2.77754468e-09] [-2.34280507e-32 -1.63625497e-27 2.77754468e-09] [-2.77754468e-09 1.99138431e-31 5.21274127e-31] [ 2.77754468e-09 4.68561013e-32 1.69853367e-31] [-3.51420760e-32 2.77754468e-09 -1.63658296e-27] [-7.02841520e-32 -2.77754468e-09 1.63687581e-27] [ 2.77754468e-09 -3.23591007e-42 -5.85701267e-31] [-2.77754468e-09 1.87424405e-31 -5.62273216e-31] [ 1.87424405e-31 -1.63612612e-27 2.77754468e-09] [ 7.02841520e-32 1.63659468e-27 -2.77754468e-09] [ 5.27131140e-31 -2.77754468e-09 1.63640725e-27] [-2.57708557e-31 2.77754468e-09 -1.63631354e-27] [ 2.96511266e-31 1.63629011e-27 -2.77754468e-09] [-4.45132963e-31 -1.63624326e-27 2.77754468e-09] [ 1.37230499e-10 1.37230499e-10 1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 -1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 -1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [-1.37230499e-10 1.37230499e-10 1.37230499e-10] [-1.37230499e-10 1.37230499e-10 1.37230499e-10] [ 1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [ 1.37230499e-10 1.37230499e-10 1.37230499e-10] [-1.37230499e-10 -1.37230499e-10 -1.37230499e-10] [-9.37122027e-32 1.06890481e-31 -1.63996355e-31] [-4.09990887e-32 1.75710380e-31 -2.45994532e-31] [ 2.67958330e-31 9.95692154e-32 -1.94745671e-31] [-2.34280507e-32 1.24461519e-31 4.73685900e-31] [-7.02841520e-32 -2.34280507e-31 2.34280507e-31] [-1.17140253e-31 2.81136608e-31 -9.37122027e-32] [-4.68561013e-32 -4.68561013e-32 -2.81136608e-31] [ 4.68561013e-32 1.40568304e-31 -7.02841520e-32] [-7.02841520e-32 -1.75710380e-31 1.05426228e-31] [-4.68561013e-32 1.17140253e-31 1.40568304e-31] [-1.40568304e-31 1.17140253e-31 -1.75710380e-31] [ 1.87424405e-31 -2.34280507e-32 -7.02841520e-32] [-1.63996355e-31 1.46425317e-31 -1.11283241e-31] [ 1.17140253e-31 -2.34280507e-32 -9.37122027e-32] [-7.02841520e-32 -3.96818498e-50 6.73556457e-32] [-4.68561013e-32 4.68561013e-32 -9.37122027e-32]] stress = [ 1.39675886e-10 1.39675886e-10 1.39675886e-10 -3.24637097e-28 -6.31822823e-35 -3.27344921e-52] energy per atom = -4.018231617831813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0