element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9378', '0.68768197', '0.76519901', '0.39902109'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23480099 0. 0.25 ] [0.60097891 0. 0.25 ]] spacegroup = 193 cell = [[6.9378, 0, 0], [-3.4689, 6.0083110463757, 0], [0, 0, 4.771]] ========================================= Step Time Energy fmax BFGS: 0 18:14:19 -69.006411 0.3206 BFGS: 1 18:14:20 -69.015633 0.3024 BFGS: 2 18:14:20 -69.086229 0.1679 BFGS: 3 18:14:20 -69.099084 0.1859 BFGS: 4 18:14:20 -69.101561 0.1920 BFGS: 5 18:14:20 -69.105824 0.2002 BFGS: 6 18:14:20 -69.110907 0.1898 BFGS: 7 18:14:20 -69.118681 0.2187 BFGS: 8 18:14:20 -69.125303 0.2168 BFGS: 9 18:14:20 -69.128011 0.1667 BFGS: 10 18:14:20 -69.128770 0.1284 BFGS: 11 18:14:20 -69.129273 0.1034 BFGS: 12 18:14:20 -69.130410 0.0875 BFGS: 13 18:14:20 -69.132139 0.1081 BFGS: 14 18:14:20 -69.133754 0.0809 BFGS: 15 18:14:21 -69.134374 0.0304 BFGS: 16 18:14:21 -69.134471 0.0050 BFGS: 17 18:14:21 -69.134476 0.0003 BFGS: 18 18:14:21 -69.134476 0.0000 BFGS: 19 18:14:21 -69.134476 0.0000 BFGS: 20 18:14:21 -69.134476 0.0000 BFGS: 21 18:14:21 -69.134476 0.0000 Minimization converged after 21 steps. Maximum force component: 4.34487287958092e-09 eV/Angstrom Maximum stress component: 1.9657462608635377e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 0.00000000e+00] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.22102844e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 2.22102851e-01 2.50000000e-01] [7.77897149e-01 7.77897156e-01 2.50000000e-01] [7.77897149e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 7.77897156e-01 7.50000000e-01] [2.22102844e-01 2.22102851e-01 7.50000000e-01] [5.95722577e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 5.95722583e-01 2.50000000e-01] [4.04277417e-01 4.04277423e-01 2.50000000e-01] [4.04277417e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 4.04277423e-01 7.50000000e-01] [5.95722577e-01 5.95722583e-01 7.50000000e-01]] cellpar = Cell([[6.862442065137269, 6.150623739521885e-18, -7.929359295761708e-38], [-3.4312210325686343, 5.9430491604078135, -6.86353217861245e-37], [4.2319043241685905e-39, 1.011547535964605e-37, 4.812517501776181]]) forces = [[-4.51126022e-31 -4.04332218e-49 1.58183621e-31] [-3.10149140e-31 1.46507473e-31 3.16367243e-31] [ 4.51126022e-31 4.04332218e-49 7.90918107e-32] [ 2.81953764e-31 -9.76716488e-32 7.90918107e-32] [ 3.96158412e-09 3.55056448e-27 -4.57749932e-47] [-1.98079206e-09 3.43083249e-09 -1.97729527e-32] [-1.98079206e-09 -3.43083249e-09 -9.88647634e-32] [-3.96158412e-09 -3.55056448e-27 4.57749932e-47] [ 1.98079206e-09 -3.43083249e-09 3.95459053e-32] [ 1.98079206e-09 3.43083249e-09 7.90918107e-32] [-4.34487288e-09 -3.89409597e-27 1.26546897e-30] [ 2.17243644e-09 -3.76277029e-09 -6.32734485e-31] [ 2.17243644e-09 3.76277029e-09 1.58183621e-30] [ 4.34487288e-09 3.89419364e-27 -5.02037873e-47] [-2.17243644e-09 3.76277029e-09 -6.32734485e-31] [-2.17243644e-09 -3.76277029e-09 -1.58183621e-30]] stress = [ 1.40194496e-10 1.40194496e-10 1.96574626e-10 -3.44769471e-33 1.99052747e-33 -8.63226978e-26] energy per atom = -4.320904739781283 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0