element(s): ['Cr', 'Fe'] 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: ['6.5412'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 14:49:23 -97.439238 0.7633 BFGS: 1 14:49:23 -97.463974 0.7489 BFGS: 2 14:49:23 -97.571122 0.6785 BFGS: 3 14:49:23 -97.667155 0.6008 BFGS: 4 14:49:23 -97.751032 0.5164 BFGS: 5 14:49:23 -97.821771 0.4257 BFGS: 6 14:49:23 -97.878458 0.3292 BFGS: 7 14:49:23 -97.920252 0.2272 BFGS: 8 14:49:23 -97.946387 0.1204 BFGS: 9 14:49:23 -97.956157 0.0091 BFGS: 10 14:49:23 -97.956212 0.0002 BFGS: 11 14:49:23 -97.956212 0.0000 BFGS: 12 14:49:23 -97.956212 0.0000 Minimization converged after 12 steps. Maximum force component: 1.640407892015658e-31 eV/Angstrom Maximum stress component: 8.296117708735559e-13 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] 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 0.00000000e+00 1.00000000e+00] [1.00000000e+00 2.77849951e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [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([[6.654284956584875, -4.368054023881863e-33, 1.4906311185678847e-32], [5.543605454531144e-33, 6.654284956584875, 2.7807122103241e-17], [9.445259993741864e-34, 2.780712210324099e-17, 6.654284956584875]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.64040789e-31 5.46802631e-32 -8.20203946e-32] [ 1.09360526e-31 2.73401315e-32 8.20203946e-32] [ 5.46802631e-32 -5.46802631e-32 1.36700658e-31] [ 8.20203946e-32 -8.20203946e-32 8.20203946e-32] [-5.46802631e-32 2.73401315e-32 5.46802631e-32] [ 2.73401315e-32 2.73401315e-32 -8.20203946e-32] [-2.73401315e-32 5.71248737e-49 1.36700658e-31] [ 1.64040789e-31 5.46802631e-32 5.46802631e-32] [ 5.46802631e-32 -2.28499495e-49 -5.46802631e-32] [-6.05687582e-65 -8.20203946e-32 5.46802631e-32] [ 1.64040789e-31 -5.46802631e-32 8.20203946e-32] [ 1.55229091e-65 4.56998990e-49 1.09360526e-31] [ 5.46802631e-32 5.46802631e-32 -1.09360526e-31] [-1.09360526e-31 1.09360526e-31 8.20203946e-32] [-2.73401315e-32 2.28499495e-49 5.46802631e-32] [-5.12627466e-32 3.41751644e-33 9.22729439e-32] [ 3.75926809e-32 -1.02525493e-31 -1.19613075e-32] [-5.80977795e-32 1.05622618e-31 5.98065377e-32] [ 2.56313733e-32 -2.22138569e-32 -1.53788240e-32] [-1.79419613e-32 1.14486801e-31 4.78420818e-49] [-6.83503288e-33 -6.83503288e-32 -3.93014391e-32] [ 2.05050987e-32 2.05050987e-32 -3.75926809e-32] [ 1.53788240e-32 -2.05050987e-32 -5.12627466e-33]] stress = [-8.29611771e-13 -8.29611771e-13 -8.29611771e-13 4.07962113e-28 -1.22011051e-63 6.45124444e-62] energy per atom = -4.0815088430472395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0