element(s): ['Mn', 'Ni'] AFLOW prototype label: AB3_cP4_221_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6143'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.6143, 0, 0], [0, 3.6143, 0], [0, 0, 3.6143]] ========================================= Step Time Energy fmax BFGS: 0 16:48:56 -50.195056 7.171741 BFGS: 1 16:48:56 -51.099175 4.733923 BFGS: 2 16:48:56 -51.572925 1.427656 BFGS: 3 16:48:56 -51.610251 0.309091 BFGS: 4 16:48:56 -51.611939 0.015085 BFGS: 5 16:48:56 -51.611943 0.000149 BFGS: 6 16:48:56 -51.611943 0.000000 BFGS: 7 16:48:56 -51.611943 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.889536886278019e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.80248472e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5077429326667087, 4.012269370041615e-34, -1.306775080747023e-32], [-2.6816144504113857e-32, 3.5077429326667087, 1.1003629121027809e-17], [1.077609517993299e-32, 1.1003629121027789e-17, 3.5077429326667087]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [3.88953689e-14 3.88953689e-14 3.88953689e-14 7.03475021e-31 2.67136773e-33 3.34153593e-50] energy per atom = -12.902985765896599 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0