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 17:39:38 -323.863035 2.523834 BFGS: 1 17:39:39 -327.760539 2.359361 BFGS: 2 17:39:39 -332.721081 2.091384 BFGS: 3 17:39:39 -336.847157 1.739937 BFGS: 4 17:39:40 -339.953264 1.306759 BFGS: 5 17:39:40 -342.021062 0.826926 BFGS: 6 17:39:40 -343.152886 0.426464 BFGS: 7 17:39:40 -343.539842 0.568089 BFGS: 8 17:39:40 -343.649544 0.651879 BFGS: 9 17:39:40 -344.099822 0.859442 BFGS: 10 17:39:40 -345.265416 1.018931 BFGS: 11 17:39:40 -347.446160 1.232461 BFGS: 12 17:39:40 -350.342335 1.258475 BFGS: 13 17:39:41 -353.149953 1.314896 BFGS: 14 17:39:41 -355.530119 1.360094 BFGS: 15 17:39:41 -357.560246 1.364168 BFGS: 16 17:39:41 -359.405908 1.315411 BFGS: 17 17:39:41 -361.732088 1.212473 BFGS: 18 17:39:41 -369.402230 4.632114 BFGS: 19 17:39:41 -381.840878 4.079909 BFGS: 20 17:39:41 -384.432025 0.503538 BFGS: 21 17:39:41 -384.644248 0.373199 BFGS: 22 17:39:42 -384.950111 0.381028 BFGS: 23 17:39:42 -384.961020 0.378692 BFGS: 24 17:39:42 -385.025168 0.359787 BFGS: 25 17:39:42 -385.072069 0.340857 BFGS: 26 17:39:42 -385.100391 0.323080 BFGS: 27 17:39:42 -385.124490 0.308240 BFGS: 28 17:39:42 -385.153812 0.294943 BFGS: 29 17:39:42 -385.187384 0.291395 BFGS: 30 17:39:42 -385.223526 0.298802 BFGS: 31 17:39:43 -385.261046 0.299270 BFGS: 32 17:39:43 -385.299085 0.295092 BFGS: 33 17:39:44 -385.336987 0.287659 BFGS: 34 17:39:45 -385.374243 0.277903 BFGS: 35 17:39:45 -385.410458 0.266488 BFGS: 36 17:39:46 -385.445334 0.253901 BFGS: 37 17:39:47 -385.478653 0.240505 BFGS: 38 17:39:47 -385.510254 0.226576 BFGS: 39 17:39:48 -385.540028 0.212321 BFGS: 40 17:39:49 -385.567900 0.197900 BFGS: 41 17:39:50 -385.593823 0.183436 BFGS: 42 17:39:51 -385.617771 0.169022 BFGS: 43 17:39:52 -385.639731 0.154734 BFGS: 44 17:39:52 -385.659702 0.140627 BFGS: 45 17:39:53 -385.677691 0.126740 BFGS: 46 17:39:54 -385.693707 0.113096 BFGS: 47 17:39:54 -385.707765 0.099694 BFGS: 48 17:39:55 -385.719879 0.086497 BFGS: 49 17:39:55 -385.730040 0.072957 BFGS: 50 17:39:56 -385.738261 0.060512 BFGS: 51 17:39:57 -385.744523 0.045574 BFGS: 52 17:39:57 -385.748463 0.026823 BFGS: 53 17:39:58 -385.749529 0.012201 BFGS: 54 17:39:59 -385.749845 0.007264 BFGS: 55 17:39:59 -385.750203 0.002144 BFGS: 56 17:40:00 -385.750233 0.000611 BFGS: 57 17:40:00 -385.750235 0.000070 BFGS: 58 17:40:00 -385.750235 0.000003 BFGS: 59 17:40:01 -385.750235 0.000000 BFGS: 60 17:40:01 -385.750235 0.000000 BFGS: 61 17:40:02 -385.750235 0.000000 Minimization converged after 61 steps. Maximum force component: 2.7775415987222955e-09 eV/Angstrom Maximum stress component: 1.396758134969634e-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 1.36297863e-32 4.48911119e-33] [7.47090589e-01 5.00000000e-01 5.00000000e-01] [2.47090589e-01 5.00000000e-01 1.24969853e-33] [7.52909411e-01 1.12810624e-32 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 7.80217192e-33] [7.95566521e-17 1.43546453e-33 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 1.41857671e-33] [2.47090589e-01 0.00000000e+00 5.00000000e-01] [7.52909411e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.52909411e-01] [7.95566521e-17 5.00000000e-01 2.47090589e-01] [2.52909411e-01 5.00000000e-01 5.00000000e-01] [7.47090589e-01 0.00000000e+00 0.00000000e+00] [7.95566521e-17 7.47090589e-01 4.42460832e-33] [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 3.41133924e-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, 1.1425325826260978e-32, 4.335880069457424e-33], [4.806242855616477e-33, 11.404255678250605, -3.6140103664899846e-18], [-4.4163910029970656e-33, -3.614010366489977e-18, 11.404255678250605]]) forces = [[-2.77754160e-09 -9.37122027e-32 -2.34280507e-32] [ 2.77754160e-09 2.92850633e-31 -4.68561013e-32] [ 2.77754160e-09 -1.40568304e-31 3.74848811e-31] [-2.77754160e-09 5.08095849e-31 -3.80705823e-32] [ 2.34280507e-32 -2.77754160e-09 8.79875364e-28] [ 5.85701267e-31 2.77754160e-09 -8.80273641e-28] [-2.51119418e-31 2.77754160e-09 -8.80027280e-28] [-3.74848811e-31 -2.77754160e-09 8.80484494e-28] [ 8.12660508e-32 8.80133073e-28 -2.77754160e-09] [ 9.37122027e-32 -8.80039361e-28 2.77754160e-09] [-1.40568304e-31 -8.80074503e-28 2.77754160e-09] [ 2.81136608e-31 8.80367353e-28 -2.77754160e-09] [-5.15417115e-31 -2.77754160e-09 8.80519636e-28] [ 1.17140253e-32 2.77754160e-09 -8.80133073e-28] [ 2.34280507e-31 2.77754160e-09 -8.80141858e-28] [-9.95692154e-32 -2.77754160e-09 8.80390781e-28] [-2.77754160e-09 -7.02841520e-32 -2.10852456e-31] [ 2.77754160e-09 -3.32385469e-31 -7.02841520e-32] [ 2.77754160e-09 1.05426228e-31 2.45994532e-31] [-2.77754160e-09 -1.75710380e-31 2.45994532e-31] [-2.57708557e-31 -8.80513779e-28 2.77754160e-09] [ 2.02066937e-31 8.79898792e-28 -2.77754160e-09] [ 1.40568304e-31 8.79945648e-28 -2.77754160e-09] [-2.85529368e-31 -8.80273641e-28 2.77754160e-09] [-2.77754160e-09 1.40568304e-31 -2.81136608e-31] [ 2.77754160e-09 -1.87424405e-31 1.31782785e-31] [ 2.92850633e-32 -2.77754160e-09 8.80355639e-28] [ 2.57708557e-31 2.77754160e-09 -8.80648490e-28] [ 2.34280507e-32 8.80273641e-28 -2.77754160e-09] [-4.68561013e-32 -8.79980790e-28 2.77754160e-09] [-1.65094545e-31 -2.77754160e-09 8.80133073e-28] [ 3.29456963e-31 2.77754160e-09 -8.80367353e-28] [ 2.77754160e-09 2.51851545e-31 3.51420760e-32] [-2.77754160e-09 -2.92850633e-32 -5.27131140e-32] [ 4.68561013e-32 8.80414209e-28 -2.77754160e-09] [ 2.10852456e-31 -8.79928077e-28 2.77754160e-09] [-2.77754160e-09 -3.57277773e-31 2.57708557e-31] [ 2.77754160e-09 -3.27992709e-31 4.68561013e-31] [-1.17140253e-31 2.77754160e-09 -8.80191643e-28] [-1.17057525e-42 -2.77754160e-09 8.80109645e-28] [ 2.77754160e-09 8.08267748e-31 -1.28854279e-31] [-2.77754160e-09 1.87424405e-31 -9.37122027e-32] [ 1.40568304e-31 -8.80045218e-28 2.77754160e-09] [-2.10852456e-31 8.79992504e-28 -2.77754160e-09] [ 1.93281418e-31 -2.77754160e-09 8.80507922e-28] [-2.34280507e-32 2.77754160e-09 -8.80179929e-28] [ 2.88457874e-31 8.80059860e-28 -2.77754160e-09] [-1.52282329e-31 -8.80010075e-28 2.77754160e-09] [ 1.37230259e-10 1.37230259e-10 1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 -1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 -1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [-1.37230259e-10 1.37230259e-10 1.37230259e-10] [-1.37230259e-10 1.37230259e-10 1.37230259e-10] [ 1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [ 1.37230259e-10 1.37230259e-10 1.37230259e-10] [-1.37230259e-10 -1.37230259e-10 -1.37230259e-10] [-2.81136608e-31 1.03083423e-30 6.55985419e-31] [-6.09129317e-31 2.24909286e-30 1.45253914e-30] [-6.79413469e-31 -6.26700355e-31 -2.42480324e-30] [ 5.62273216e-31 1.17140253e-30 -1.54625134e-30] [ 7.96553723e-31 -2.81136608e-31 -1.63996355e-31] [ 1.24168669e-30 -5.15417115e-31 6.32557368e-31] [-8.43409824e-31 -2.38966117e-30 -7.73125672e-31] [-1.40568304e-31 7.96553723e-31 7.02841520e-31] [ 1.35882694e-30 -7.02841520e-31 2.22730585e-49] [-6.09129317e-31 4.21704912e-31 1.66339160e-30] [-3.04564659e-31 2.29594897e-30 1.59310745e-30] [-9.83978128e-31 3.04564659e-31 1.40568304e-31] [-4.68561013e-31 9.37122027e-31 7.49697621e-31] [ 4.68561013e-32 -6.32557368e-31 5.62273216e-31] [-7.49697621e-31 -1.03083423e-30 -7.96553723e-31] [ 1.59316148e-64 6.79413469e-31 3.27992709e-31]] stress = [ 1.39675813e-10 1.39675813e-10 1.39675813e-10 5.23175300e-29 1.57955706e-35 -1.03945310e-54] energy per atom = -4.018231617831809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0