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 16:35:54 -323.863035 2.523834 BFGS: 1 16:35:54 -327.760539 2.359361 BFGS: 2 16:35:54 -332.721081 2.091384 BFGS: 3 16:35:55 -336.847157 1.739937 BFGS: 4 16:35:55 -339.953264 1.306759 BFGS: 5 16:35:56 -342.021062 0.826926 BFGS: 6 16:35:56 -343.152886 0.426464 BFGS: 7 16:35:57 -343.539842 0.568089 BFGS: 8 16:35:57 -343.649544 0.651879 BFGS: 9 16:35:58 -344.099822 0.859442 BFGS: 10 16:35:58 -345.265416 1.018931 BFGS: 11 16:35:59 -347.446159 1.232461 BFGS: 12 16:35:59 -350.342334 1.258475 BFGS: 13 16:36:00 -353.149953 1.314896 BFGS: 14 16:36:00 -355.530118 1.360094 BFGS: 15 16:36:01 -357.560246 1.364168 BFGS: 16 16:36:01 -359.405908 1.315411 BFGS: 17 16:36:02 -361.732087 1.212472 BFGS: 18 16:36:03 -369.402230 4.632115 BFGS: 19 16:36:03 -381.840877 4.079910 BFGS: 20 16:36:04 -384.432023 0.503539 BFGS: 21 16:36:04 -384.644247 0.373200 BFGS: 22 16:36:04 -384.950111 0.381028 BFGS: 23 16:36:05 -384.961020 0.378692 BFGS: 24 16:36:05 -385.025168 0.359787 BFGS: 25 16:36:06 -385.072069 0.340857 BFGS: 26 16:36:06 -385.100391 0.323080 BFGS: 27 16:36:07 -385.124490 0.308240 BFGS: 28 16:36:08 -385.153812 0.294943 BFGS: 29 16:36:08 -385.187384 0.291395 BFGS: 30 16:36:09 -385.223526 0.298802 BFGS: 31 16:36:09 -385.261046 0.299270 BFGS: 32 16:36:10 -385.299085 0.295092 BFGS: 33 16:36:11 -385.336987 0.287659 BFGS: 34 16:36:11 -385.374243 0.277903 BFGS: 35 16:36:12 -385.410458 0.266488 BFGS: 36 16:36:12 -385.445334 0.253901 BFGS: 37 16:36:12 -385.478653 0.240506 BFGS: 38 16:36:12 -385.510254 0.226576 BFGS: 39 16:36:13 -385.540028 0.212322 BFGS: 40 16:36:14 -385.567900 0.197901 BFGS: 41 16:36:14 -385.593823 0.183436 BFGS: 42 16:36:14 -385.617771 0.169023 BFGS: 43 16:36:15 -385.639731 0.154734 BFGS: 44 16:36:15 -385.659702 0.140627 BFGS: 45 16:36:16 -385.677691 0.126740 BFGS: 46 16:36:16 -385.693707 0.113096 BFGS: 47 16:36:16 -385.707765 0.099694 BFGS: 48 16:36:17 -385.719879 0.086498 BFGS: 49 16:36:17 -385.730040 0.072957 BFGS: 50 16:36:17 -385.738261 0.060512 BFGS: 51 16:36:18 -385.744523 0.045574 BFGS: 52 16:36:18 -385.748463 0.026823 BFGS: 53 16:36:19 -385.749529 0.012201 BFGS: 54 16:36:19 -385.749845 0.007264 BFGS: 55 16:36:19 -385.750203 0.002144 BFGS: 56 16:36:20 -385.750233 0.000611 BFGS: 57 16:36:20 -385.750235 0.000070 BFGS: 58 16:36:20 -385.750235 0.000003 BFGS: 59 16:36:21 -385.750235 0.000000 BFGS: 60 16:36:21 -385.750235 0.000000 BFGS: 61 16:36:21 -385.750235 0.000000 Minimization converged after 61 steps. Maximum force component: 2.7775863867431103e-09 eV/Angstrom Maximum stress component: 1.3967706934630155e-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 0.00000000e+00] [7.47090589e-01 5.00000000e-01 5.00000000e-01] [2.47090589e-01 5.00000000e-01 0.00000000e+00] [7.52909411e-01 4.42249734e-34 5.00000000e-01] [7.95566521e-17 2.52909411e-01 0.00000000e+00] [5.00000000e-01 7.47090589e-01 5.00000000e-01] [7.95566521e-17 2.47090589e-01 5.00000000e-01] [5.00000000e-01 7.52909411e-01 0.00000000e+00] [7.95566521e-17 0.00000000e+00 2.52909411e-01] [5.00000000e-01 5.00000000e-01 7.47090589e-01] [5.00000000e-01 0.00000000e+00 2.47090589e-01] [7.95566521e-17 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] [7.95566521e-17 7.52909411e-01 5.00000000e-01] [5.00000000e-01 2.47090589e-01 0.00000000e+00] [2.47090589e-01 9.10992233e-33 5.00000000e-01] [7.52909411e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.13269024e-33 7.52909411e-01] [7.95566521e-17 5.00000000e-01 2.47090589e-01] [2.52909411e-01 5.00000000e-01 5.00000000e-01] [7.47090589e-01 9.37840129e-33 0.00000000e+00] [7.95566521e-17 7.47090589e-01 0.00000000e+00] [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] [7.95566521e-17 0.00000000e+00 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([[11.404255678250628, -1.086582156251393e-32, -2.7112810806173737e-33], [-4.459312541940789e-32, 11.404255678250628, 1.1791793145783232e-19], [2.2765260366390704e-33, 1.179179314578356e-19, 11.404255678250628]]) forces = [[-2.77758639e-09 3.51420760e-31 9.37122027e-32] [ 2.77758639e-09 -1.40568304e-31 3.16278684e-31] [ 2.77758639e-09 -4.91989064e-31 -1.99138431e-31] [-2.77758639e-09 5.85701267e-33 -1.42032557e-31] [-7.02841520e-32 -2.77758639e-09 -2.87080245e-29] [-2.34280507e-32 2.77758639e-09 2.81808934e-29] [ 1.46425317e-31 2.77758639e-09 2.83448897e-29] [ 6.20843343e-31 -2.77758639e-09 -2.87431666e-29] [-2.16709469e-31 -2.86597041e-29 -2.77758639e-09] [ 1.63996355e-31 2.90008751e-29 2.77758639e-09] [ 7.02841520e-32 2.88603068e-29 2.77758639e-09] [ 1.40568304e-31 -2.84503159e-29 -2.77758639e-09] [-2.34280507e-31 -2.77758639e-09 -2.85088861e-29] [-5.44702178e-31 2.77758639e-09 2.85206001e-29] [-3.04564659e-31 2.77758639e-09 2.83917458e-29] [ 2.22566481e-31 -2.77758639e-09 -2.87431666e-29] [-2.77758639e-09 -4.68561013e-32 5.32988153e-31] [ 2.77758639e-09 -5.85701267e-32 -3.27992709e-31] [ 2.77758639e-09 -4.68561013e-31 -2.34280507e-31] [-2.77758639e-09 -2.22566481e-31 2.57708557e-31] [ 2.81136608e-31 2.89540190e-29 2.77758639e-09] [-2.10852456e-31 -2.86963105e-29 -2.77758639e-09] [-4.68561013e-32 -2.87548806e-29 -2.77758639e-09] [ 2.34280507e-32 2.89540190e-29 2.77758639e-09] [-2.77758639e-09 1.22997266e-31 2.34280507e-31] [ 2.77758639e-09 2.34280507e-32 -2.34280507e-32] [-2.92850633e-32 -2.77758639e-09 -2.86816679e-29] [-4.45132963e-31 2.77758639e-09 2.90008751e-29] [-5.54463869e-43 -2.89305910e-29 -2.77758639e-09] [-9.15158229e-33 2.83976028e-29 2.77758639e-09] [ 1.40568304e-31 -2.77758639e-09 -2.87197385e-29] [-2.69422583e-31 2.77758639e-09 2.93522959e-29] [ 2.77758639e-09 2.34280507e-31 -3.98276861e-31] [-2.77758639e-09 -1.05426228e-31 5.62273216e-31] [-3.27992709e-31 -2.88544498e-29 -2.77758639e-09] [ 1.75710380e-31 2.88134507e-29 2.77758639e-09] [-2.77758639e-09 1.17140253e-32 1.99138431e-31] [ 2.77758639e-09 1.63996355e-31 2.57708557e-31] [-3.04564659e-31 2.77758639e-09 2.85088861e-29] [ 3.51420760e-31 -2.77758639e-09 -2.84620300e-29] [ 2.77758639e-09 -1.66924861e-31 -6.55985419e-31] [-2.77758639e-09 -1.40568304e-31 1.17140253e-31] [ 1.17140253e-31 2.82628915e-29 2.77758639e-09] [ 4.68561013e-32 -2.87548806e-29 -2.77758639e-09] [ 1.17140253e-32 -2.77758639e-09 -2.90477312e-29] [-1.52282329e-31 2.77758639e-09 2.92351556e-29] [ 2.92850633e-31 -2.83566037e-29 -2.77758639e-09] [ 4.68561013e-32 2.88368788e-29 2.77758639e-09] [ 1.37230761e-10 1.37230761e-10 1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 -1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 -1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [-1.37230761e-10 1.37230761e-10 1.37230761e-10] [-1.37230761e-10 1.37230761e-10 1.37230761e-10] [ 1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 1.37230761e-10 1.37230761e-10 1.37230761e-10] [-1.37230761e-10 -1.37230761e-10 -1.37230761e-10] [ 4.68561013e-32 -9.37122027e-32 -1.87424405e-31] [-5.62273216e-31 5.62273216e-31 -2.34280507e-31] [-2.34280507e-32 -1.63996355e-31 -3.16278684e-31] [-2.34280507e-31 -3.51420760e-31 9.37122027e-32] [ 5.15417115e-31 -7.02841520e-32 3.27992709e-31] [ 3.74848811e-31 1.87424405e-31 1.87424405e-31] [ 3.04564659e-31 -7.02841520e-32 -4.68561013e-31] [-2.81136608e-31 1.87424405e-31 -2.10852456e-31] [ 1.87424405e-31 -1.17140253e-31 2.34280507e-31] [ 1.87424405e-31 3.74848811e-31 -1.40568304e-31] [-4.68561013e-31 5.32988153e-31 -2.16709469e-31] [-3.74848811e-31 -3.87586859e-51 -3.74848811e-31] [ 4.68561013e-32 -9.37122027e-32 -2.34280507e-31] [ 4.68561013e-32 -3.04564659e-31 9.37122027e-32] [-7.02841520e-32 -2.81136608e-31 -5.62273216e-31] [-1.34711291e-31 9.37122027e-32 -1.46425317e-31]] stress = [ 1.39677069e-10 1.39677069e-10 1.39677069e-10 -4.47237858e-28 3.15911412e-35 -9.59224138e-53] energy per atom = -4.018231617831748 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0