element(s): ['Co', 'Ni'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6559'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.6559, 0, 0], [0, 3.6559, 0], [0, 0, 3.6559]] ========================================= Step Time Energy fmax BFGS: 0 09:25:41 -17.405266 1.387482 BFGS: 1 09:25:41 -17.482449 1.204602 BFGS: 2 09:25:41 -17.623327 0.656212 BFGS: 3 09:25:41 -17.676654 0.057138 BFGS: 4 09:25:41 -17.677079 0.002362 BFGS: 5 09:25:41 -17.677080 0.000021 BFGS: 6 09:25:41 -17.677080 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.422257359341609e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Ni'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.07359624e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.07359624e-17] [1.71582184e-64 6.07359624e-17 6.07359624e-17]] cellpar = Cell([[3.541838220050612, -2.4936029070220655e-33, -1.3840685319693685e-32], [9.153060929753096e-33, 3.541838220050612, -3.6768207411675064e-18], [2.892030811928728e-32, -3.676820741167543e-18, 3.541838220050612]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.42225736e-10 6.42225736e-10 6.42225736e-10 -2.29272353e-25 2.04701857e-35 -5.99717614e-51] energy per atom = -4.419269875103714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0