element(s): ['Cr', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8546'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 14:00:13 -96.855786 1.452049 BFGS: 1 14:00:13 -96.945232 1.422559 BFGS: 2 14:00:14 -97.153197 1.349934 BFGS: 3 14:00:14 -97.350108 1.275259 BFGS: 4 14:00:15 -97.535700 1.199067 BFGS: 5 14:00:15 -97.709751 1.121378 BFGS: 6 14:00:16 -97.872038 1.042187 BFGS: 7 14:00:16 -98.022334 0.961507 BFGS: 8 14:00:17 -98.160413 0.879287 BFGS: 9 14:00:17 -98.286035 0.795398 BFGS: 10 14:00:18 -98.398952 0.710006 BFGS: 11 14:00:18 -98.498989 0.623532 BFGS: 12 14:00:18 -98.585921 0.535240 BFGS: 13 14:00:18 -98.659465 0.445006 BFGS: 14 14:00:19 -98.719320 0.352700 BFGS: 15 14:00:19 -98.765163 0.258167 BFGS: 16 14:00:19 -98.796669 0.161575 BFGS: 17 14:00:20 -98.813531 0.062881 BFGS: 18 14:00:20 -98.816486 0.001195 BFGS: 19 14:00:21 -98.816487 0.000009 BFGS: 20 14:00:21 -98.816487 0.000000 Minimization converged after 20 steps. Maximum force component: 8.556455958310921e-31 eV/Angstrom Maximum stress component: 1.3340896925111986e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[5.77378347e-34 0.00000000e+00 2.42162427e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.07834875e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.6112588381740185, 1.183522109506799e-34, 2.8320012666643794e-33], [2.9462125676992223e-33, 6.6112588381740185, -8.060202216256572e-18], [-2.0884294845379602e-33, -8.060202216256572e-18, 6.6112588381740185]]) forces = [[ 1.52793856e-31 3.05587713e-32 8.14900567e-32] [-4.41404474e-32 1.52793856e-32 -1.01862571e-32] [ 5.43267045e-32 1.40909890e-31 5.43267045e-32] [-3.39541903e-32 -3.39541903e-33 -4.75358664e-32] [ 1.35816761e-31 1.35816761e-32 1.10351119e-31] [ 2.20702237e-32 -4.07450284e-32 -7.46992187e-32] [ 4.07450284e-32 -1.93538885e-31 1.15444247e-31] [ 7.48994269e-65 1.68073242e-31 -2.04908679e-49] [-4.07450284e-31 5.02522017e-31 -8.99786043e-32] [-1.76561790e-31 4.48195312e-31 -7.33410511e-31] [-3.53123579e-31 3.25960227e-31 2.71633522e-32] [-1.17990811e-31 -8.55645596e-31 4.92335760e-31] [-3.25960227e-31 4.88940340e-31 6.51920454e-31] [ 1.42607599e-31 1.90143466e-31 -3.39541903e-32] [-9.16763138e-32 4.29520507e-31 -2.44470170e-31] [-3.25960227e-31 2.71633522e-31 -1.08653409e-31] [-7.46992187e-32 -7.60573863e-31 5.11859419e-31] [-1.08653409e-31 2.10515980e-31 2.44470170e-31] [-1.62980113e-31 3.73496093e-32 -6.79083806e-33] [ 1.42607599e-31 2.17306818e-31 5.43267045e-32] [-8.14900567e-32 5.02522017e-31 -5.43267045e-32] [ 5.43267045e-31 -7.06247158e-31 -4.34613636e-31] [ 4.61776988e-31 3.05587713e-31 -8.14900567e-31] [-9.50717329e-32 2.71633522e-31 -1.59584694e-31]] stress = [ 1.33408969e-10 1.33408969e-10 1.33408969e-10 1.05924064e-26 -1.17500820e-35 -7.31081199e-52] energy per atom = -4.117353616815964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0