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 17:01:18 -69.006411 0.320578 BFGS: 1 17:01:18 -69.015633 0.302433 BFGS: 2 17:01:18 -69.086229 0.167902 BFGS: 3 17:01:19 -69.099084 0.185906 BFGS: 4 17:01:19 -69.101561 0.191983 BFGS: 5 17:01:20 -69.105824 0.200246 BFGS: 6 17:01:20 -69.110907 0.189848 BFGS: 7 17:01:21 -69.118681 0.218714 BFGS: 8 17:01:21 -69.125303 0.216821 BFGS: 9 17:01:21 -69.128011 0.166667 BFGS: 10 17:01:22 -69.128770 0.128394 BFGS: 11 17:01:22 -69.129273 0.103433 BFGS: 12 17:01:23 -69.130410 0.087514 BFGS: 13 17:01:23 -69.132139 0.108140 BFGS: 14 17:01:23 -69.133754 0.080909 BFGS: 15 17:01:24 -69.134374 0.030407 BFGS: 16 17:01:24 -69.134471 0.005026 BFGS: 17 17:01:25 -69.134476 0.000329 BFGS: 18 17:01:25 -69.134476 0.000040 BFGS: 19 17:01:25 -69.134476 0.000001 BFGS: 20 17:01:25 -69.134476 0.000000 BFGS: 21 17:01:26 -69.134476 0.000000 Minimization converged after 21 steps. Maximum force component: 4.344845919208396e-09 eV/Angstrom Maximum stress component: 1.9657358528531444e-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 1.07832474e-35] [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([[6.86244206513727, 1.0774816666628326e-17, -1.0238570036486632e-37], [-3.431221032568635, 5.943049160407817, 8.410694510762161e-37], [-9.891167458683757e-38, -2.6728522411872494e-37, 4.812517501776179]]) forces = [[ 6.76689032e-31 -3.90686595e-31 -2.37275432e-31] [ 7.89470538e-31 -5.86029893e-31 2.37275432e-31] [-6.76689032e-31 3.90686595e-31 -2.37275432e-31] [-7.89470538e-31 5.86029893e-31 -7.90918107e-32] [ 3.96158082e-09 6.22013369e-27 9.88647634e-33] [-1.98079041e-09 3.43082963e-09 4.85536282e-46] [-1.98079041e-09 -3.43082963e-09 -6.92053343e-32] [-3.96158082e-09 -6.22003602e-27 -9.88647634e-33] [ 1.98079041e-09 -3.43082963e-09 -2.96594290e-32] [ 1.98079041e-09 3.43082963e-09 3.95459053e-32] [-4.34484592e-09 -6.82190360e-27 3.16367243e-31] [ 2.17242296e-09 -3.76274694e-09 1.58183621e-31] [ 2.17242296e-09 3.76274694e-09 4.67685854e-46] [ 4.34484592e-09 6.82190360e-27 -3.16367243e-31] [-2.17242296e-09 3.76274694e-09 -1.58183621e-31] [-2.17242296e-09 -3.76274694e-09 -4.67685854e-46]] stress = [ 1.40196059e-10 1.40196059e-10 1.96573585e-10 4.59692627e-33 8.60539981e-48 -7.98044828e-26] energy per atom = -4.320904739781285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0