element(s): ['Cr', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5911'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 15:50:21 -84.992465 1.287710 BFGS: 1 15:50:21 -85.062413 1.247280 BFGS: 2 15:50:21 -85.241375 1.139352 BFGS: 3 15:50:21 -85.404359 1.034239 BFGS: 4 15:50:21 -85.551784 0.931882 BFGS: 5 15:50:22 -85.684059 0.832224 BFGS: 6 15:50:22 -85.801583 0.735205 BFGS: 7 15:50:22 -85.904749 0.640769 BFGS: 8 15:50:22 -85.993940 0.548861 BFGS: 9 15:50:22 -86.069531 0.459427 BFGS: 10 15:50:22 -86.131889 0.372413 BFGS: 11 15:50:22 -86.181374 0.287767 BFGS: 12 15:50:22 -86.218335 0.205438 BFGS: 13 15:50:22 -86.243119 0.125376 BFGS: 14 15:50:23 -86.256059 0.047531 BFGS: 15 15:50:23 -86.258279 0.001070 BFGS: 16 15:50:23 -86.258280 0.000009 BFGS: 17 15:50:23 -86.258280 0.000000 Minimization converged after 17 steps. Maximum force component: 1.6721977690078064e-31 eV/Angstrom Maximum stress component: 1.5005894775372376e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.53062608e-33 3.66327983e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.72567791e-33] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.783240017865766, -3.957358017408286e-33, 1.765733382078408e-33], [-1.2210843217087858e-32, 6.783240017865766, 2.081779896241047e-17], [-8.590571003528907e-33, 2.081779896241047e-17, 6.783240017865766]]) forces = [[ 6.96749070e-32 2.78699628e-32 4.18049442e-32] [ 2.78699628e-32 2.78699628e-32 -5.57399256e-32] [-2.78699628e-32 -2.78699628e-32 2.78699628e-32] [-2.78699628e-32 -6.96749070e-32 -5.57399256e-32] [-6.96749070e-32 -2.78699628e-32 -2.09024721e-32] [ 1.67219777e-31 -8.36098885e-32 5.57399256e-32] [ 7.31586524e-32 -7.66423977e-32 1.25414833e-31] [ 2.78699628e-32 -4.18049442e-32 -1.04512361e-32] [-5.57399256e-32 -1.39349814e-32 -4.27665306e-50] [ 1.11479851e-31 -5.57399256e-32 5.57399256e-32] [-4.18049442e-32 -9.75448699e-32 1.39349814e-32] [-8.36098885e-32 -5.57399256e-32 1.39349814e-32] [ 5.57399256e-32 2.78699628e-32 8.55330611e-50] [-4.18049442e-32 -6.96749070e-32 4.18049442e-32] [-2.78699628e-32 -2.56599183e-49 -8.36098885e-32] [ 6.27074163e-32 3.48374535e-32 -2.09024721e-32] [ 2.96118355e-32 -1.39349814e-32 -2.09024721e-32] [ 1.91605994e-32 -6.96749070e-33 -5.66108620e-33] [-1.39349814e-32 3.48374535e-33 -3.13537082e-32] [ 1.39349814e-32 -5.22561803e-33 -5.66108620e-33] [-3.91875997e-65 5.22561803e-33 2.35152811e-32] [ 1.39349814e-32 1.39349814e-32 4.52886896e-32] [ 2.72167606e-34 3.04827718e-32 -9.58029972e-33] [-1.74187268e-33 2.52571538e-32 -2.09024721e-32]] stress = [-1.50058948e-10 -1.50058948e-10 -1.50058948e-10 -2.21328832e-26 1.11618157e-35 9.80476094e-52] energy per atom = -3.5940949916555502 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0