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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 16:15:16 -323.863035 2.5238 BFGS: 1 16:15:16 -327.760539 2.3594 BFGS: 2 16:15:16 -332.721081 2.0914 BFGS: 3 16:15:17 -336.847157 1.7399 BFGS: 4 16:15:17 -339.953264 1.3068 BFGS: 5 16:15:17 -342.021062 0.8269 BFGS: 6 16:15:17 -343.152886 0.4265 BFGS: 7 16:15:17 -343.539842 0.5681 BFGS: 8 16:15:17 -343.649544 0.6519 BFGS: 9 16:15:18 -344.099822 0.8594 BFGS: 10 16:15:18 -345.265416 1.0189 BFGS: 11 16:15:19 -347.446159 1.2325 BFGS: 12 16:15:19 -350.342334 1.2585 BFGS: 13 16:15:19 -353.149953 1.3149 BFGS: 14 16:15:20 -355.530118 1.3601 BFGS: 15 16:15:20 -357.560246 1.3642 BFGS: 16 16:15:21 -359.405908 1.3154 BFGS: 17 16:15:22 -361.732087 1.2125 BFGS: 18 16:15:22 -369.402230 4.6321 BFGS: 19 16:15:23 -381.840877 4.0799 BFGS: 20 16:15:23 -384.432023 0.5035 BFGS: 21 16:15:24 -384.644247 0.3732 BFGS: 22 16:15:25 -384.950111 0.3810 BFGS: 23 16:15:25 -384.961020 0.3787 BFGS: 24 16:15:26 -385.025168 0.3598 BFGS: 25 16:15:26 -385.072069 0.3409 BFGS: 26 16:15:27 -385.100391 0.3231 BFGS: 27 16:15:28 -385.124490 0.3082 BFGS: 28 16:15:28 -385.153812 0.2949 BFGS: 29 16:15:29 -385.187384 0.2914 BFGS: 30 16:15:30 -385.223526 0.2988 BFGS: 31 16:15:30 -385.261046 0.2993 BFGS: 32 16:15:31 -385.299085 0.2951 BFGS: 33 16:15:31 -385.336987 0.2877 BFGS: 34 16:15:31 -385.374243 0.2779 BFGS: 35 16:15:31 -385.410458 0.2665 BFGS: 36 16:15:32 -385.445334 0.2539 BFGS: 37 16:15:32 -385.478653 0.2405 BFGS: 38 16:15:32 -385.510254 0.2266 BFGS: 39 16:15:33 -385.540028 0.2123 BFGS: 40 16:15:33 -385.567900 0.1979 BFGS: 41 16:15:33 -385.593823 0.1834 BFGS: 42 16:15:34 -385.617771 0.1690 BFGS: 43 16:15:34 -385.639731 0.1547 BFGS: 44 16:15:34 -385.659702 0.1406 BFGS: 45 16:15:35 -385.677691 0.1267 BFGS: 46 16:15:35 -385.693707 0.1131 BFGS: 47 16:15:35 -385.707765 0.0997 BFGS: 48 16:15:36 -385.719879 0.0865 BFGS: 49 16:15:36 -385.730040 0.0730 BFGS: 50 16:15:37 -385.738261 0.0605 BFGS: 51 16:15:37 -385.744523 0.0456 BFGS: 52 16:15:37 -385.748463 0.0268 BFGS: 53 16:15:38 -385.749529 0.0122 BFGS: 54 16:15:38 -385.749845 0.0073 BFGS: 55 16:15:39 -385.750203 0.0021 BFGS: 56 16:15:40 -385.750233 0.0006 BFGS: 57 16:15:40 -385.750235 0.0001 BFGS: 58 16:15:41 -385.750235 0.0000 BFGS: 59 16:15:41 -385.750235 0.0000 BFGS: 60 16:15:42 -385.750235 0.0000 BFGS: 61 16:15:42 -385.750235 0.0000 Minimization converged after 61 steps. Maximum force component: 2.7776019878509314e-09 eV/Angstrom Maximum stress component: 1.3967794722265374e-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 7.51221674e-33 7.64455497e-33] [7.47090589e-01 5.00000000e-01 5.00000000e-01] [2.47090589e-01 5.00000000e-01 0.00000000e+00] [7.52909411e-01 6.07961448e-33 5.00000000e-01] [8.17347508e-33 2.52909411e-01 0.00000000e+00] [5.00000000e-01 7.47090589e-01 5.00000000e-01] [0.00000000e+00 2.47090589e-01 5.00000000e-01] [5.00000000e-01 7.52909411e-01 2.83715343e-33] [0.00000000e+00 6.55247339e-33 2.52909411e-01] [5.00000000e-01 5.00000000e-01 7.47090589e-01] [5.00000000e-01 0.00000000e+00 2.47090589e-01] [0.00000000e+00 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] [9.08574686e-33 7.52909411e-01 5.00000000e-01] [5.00000000e-01 2.47090589e-01 0.00000000e+00] [2.47090589e-01 9.45717809e-33 5.00000000e-01] [7.52909411e-01 5.00000000e-01 3.26948157e-32] [5.00000000e-01 0.00000000e+00 7.52909411e-01] [4.58513934e-34 5.00000000e-01 2.47090589e-01] [2.52909411e-01 5.00000000e-01 5.00000000e-01] [7.47090589e-01 4.37924110e-33 2.18416000e-32] [9.23873091e-33 7.47090589e-01 2.55343808e-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] [3.97637718e-33 8.10615265e-34 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([[11.404255678250633, 6.006669307911616e-33, -1.9238430961025207e-32], [-9.763600279021115e-33, 11.404255678250633, -1.6237525459178284e-17], [-1.191322063466866e-31, -1.623752545917832e-17, 11.404255678250633]]) forces = [[-2.77760199e-09 3.74848811e-31 -4.62154906e-32] [ 2.77760199e-09 -2.31352000e-31 -5.15417115e-31] [ 2.77760199e-09 2.45994532e-31 -2.04995443e-31] [-2.77760199e-09 -3.04564659e-31 -5.85701267e-32] [-7.14555545e-31 -2.77760199e-09 3.95486732e-27] [-1.75710380e-32 2.77760199e-09 -3.95423477e-27] [ 5.85701267e-32 2.77760199e-09 -3.95434019e-27] [ 1.96209924e-31 -2.77760199e-09 3.95527365e-27] [-3.51420760e-31 3.95500789e-27 -2.77760199e-09] [ 4.20240659e-31 -3.95471504e-27 2.77760199e-09] [-4.39275950e-32 -3.95500789e-27 2.77760199e-09] [ 2.10852456e-31 3.95531246e-27 -2.77760199e-09] [-4.68561013e-32 -2.77760199e-09 3.95496103e-27] [ 1.69853367e-31 2.77760199e-09 -3.95473847e-27] [-1.17140253e-32 2.77760199e-09 -3.95448076e-27] [-2.81136608e-31 -2.77760199e-09 3.95438705e-27] [-2.77760199e-09 -2.34280507e-31 -1.08354734e-31] [ 2.77760199e-09 1.75710380e-31 -9.37122027e-32] [ 2.77760199e-09 3.04564659e-31 3.27992709e-31] [-2.77760199e-09 -1.87424405e-31 -3.10421671e-31] [-1.63996355e-31 -3.95464476e-27 2.77760199e-09] [-4.80275039e-31 3.95414691e-27 -2.77760199e-09] [ 4.21704912e-31 3.95432262e-27 -2.77760199e-09] [-3.51420760e-32 -3.95455104e-27 2.77760199e-09] [-2.77760199e-09 9.95692154e-32 4.91989064e-31] [ 2.77760199e-09 -1.87424405e-31 5.15417115e-31] [ 1.23729393e-31 -2.77760199e-09 3.95449028e-27] [-2.81136608e-31 2.77760199e-09 -3.95497275e-27] [ 9.37122027e-32 3.95464476e-27 -2.77760199e-09] [-2.51851545e-31 -3.95505768e-27 2.77760199e-09] [ 8.19981774e-32 -2.77760199e-09 3.95483218e-27] [-2.92850633e-32 2.77760199e-09 -3.95509867e-27] [ 2.77760199e-09 -6.44271393e-31 1.05426228e-31] [-2.77760199e-09 -2.34280507e-31 -5.41773672e-32] [-3.36778228e-31 3.95510160e-27 -2.77760199e-09] [-2.34280507e-32 -3.95504303e-27 2.77760199e-09] [-2.77760199e-09 -1.37639798e-31 -1.99138431e-31] [ 2.77760199e-09 7.02841520e-32 7.08698533e-31] [-4.33418937e-31 2.77760199e-09 -3.95504010e-27] [-3.01636152e-31 -2.77760199e-09 3.95419962e-27] [ 2.77760199e-09 -3.07493165e-31 4.46780248e-31] [-2.77760199e-09 1.40568304e-31 -3.74848811e-31] [-3.74848811e-31 -3.95478532e-27 2.77760199e-09] [ 7.84839698e-31 3.95546474e-27 -2.77760199e-09] [-3.51420760e-32 -2.77760199e-09 3.95478532e-27] [ 2.81136608e-31 2.77760199e-09 -3.95490393e-27] [ 9.07836964e-32 3.95523851e-27 -2.77760199e-09] [-2.45994532e-31 -3.95477361e-27 2.77760199e-09] [ 1.37233374e-10 1.37233374e-10 1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 -1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 -1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [-1.37233374e-10 1.37233374e-10 1.37233374e-10] [-1.37233374e-10 1.37233374e-10 1.37233374e-10] [ 1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.37233374e-10 1.37233374e-10 1.37233374e-10] [-1.37233374e-10 -1.37233374e-10 -1.37233374e-10] [ 1.40568304e-31 -1.00071477e-49 7.02841520e-32] [-1.74534665e-64 -8.19981773e-32 2.34280507e-32] [ 1.11283241e-31 2.63565570e-32 -2.92850633e-32] [-2.34280507e-32 -1.17140253e-31 7.02841520e-32] [-1.00667405e-33 -1.40568304e-31 9.37122027e-32] [ 1.05426228e-31 -1.63996355e-31 5.27131140e-32] [ 4.68561013e-32 -1.22997266e-31 -1.17140253e-32] [ 1.40568304e-31 -2.92850633e-33 -5.85701267e-32] [-4.68561013e-32 -7.02841520e-32 1.17140253e-31] [ 7.02841520e-32 7.02841520e-32 3.51420760e-32] [-5.27131140e-32 -6.55253292e-32 -3.51420760e-32] [ 4.97846077e-32 9.37122027e-32 7.02841520e-32] [ 9.37122027e-32 7.02841520e-32 3.51420760e-32] [ 7.02841520e-32 1.11283241e-31 -9.66407090e-32] [-1.87424405e-31 2.92850633e-31 -4.68561013e-32] [ 1.87424405e-31 8.19981773e-32 -1.18238443e-31]] stress = [ 1.39677947e-10 1.39677947e-10 1.39677947e-10 -2.38564870e-28 -5.42413744e-58 -1.09874141e-59] energy per atom = -4.018231617831747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0