element(s): ['Co'] AFLOW prototype label: A_tI2_139_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9317', '0.99628202'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[2.9317, 0, 0], [0, 2.9317, 0], [0, 0, 2.9208]] ========================================= Step Time Energy fmax BFGS: 0 16:18:49 -7.898648 0.483084 BFGS: 1 16:18:49 -7.906943 0.360281 BFGS: 2 16:18:49 -7.914714 0.113591 BFGS: 3 16:18:49 -7.915257 0.016291 BFGS: 4 16:18:49 -7.915267 0.016364 BFGS: 5 16:18:49 -7.915279 0.018426 BFGS: 6 16:18:49 -7.915295 0.013968 BFGS: 7 16:18:49 -7.915302 0.005341 BFGS: 8 16:18:50 -7.915303 0.001097 BFGS: 9 16:18:50 -7.915303 0.000091 BFGS: 10 16:18:50 -7.915303 0.000007 BFGS: 11 16:18:50 -7.915303 0.000000 BFGS: 12 16:18:50 -7.915303 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0138494962645623e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8958101842127144, 1.2961930151448754e-35, 3.1829420972433377e-33], [2.0199319128474667e-35, 2.8958101842127144, -5.294767639653404e-19], [-5.250235876171125e-34, -5.260250340225715e-19, 2.895810184016288]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 2.01384950e-10 2.01384950e-10 1.39876082e-10 4.01239953e-27 1.83734322e-34 -9.87744703e-51] energy per atom = -3.9576515780304033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.