element(s): ['Rb'] AFLOW prototype label: A_tP4_123_l Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.1251', '0.41217607', '0.70689819'] model name: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.70689819 0. 0. ]] spacegroup = 123 cell = [[11.1251, 0, 0], [0, 11.1251, 0], [0, 0, 4.5855]] ========================================= Step Time Energy fmax BFGS: 0 15:06:44 -2.608469 0.267814 BFGS: 1 15:06:44 -2.610615 0.262461 BFGS: 2 15:06:44 -2.634469 0.176375 BFGS: 3 15:06:44 -2.648816 0.076715 BFGS: 4 15:06:44 -2.653343 0.014782 BFGS: 5 15:06:45 -2.653360 0.017135 BFGS: 6 15:06:45 -2.653376 0.018690 BFGS: 7 15:06:45 -2.653427 0.020217 BFGS: 8 15:06:45 -2.653501 0.017872 BFGS: 9 15:06:45 -2.653579 0.009719 BFGS: 10 15:06:45 -2.653613 0.002871 BFGS: 11 15:06:45 -2.653618 0.002268 BFGS: 12 15:06:45 -2.653619 0.002075 BFGS: 13 15:06:46 -2.653619 0.001907 BFGS: 14 15:06:46 -2.653621 0.001631 BFGS: 15 15:06:46 -2.653623 0.001954 BFGS: 16 15:06:46 -2.653627 0.001661 BFGS: 17 15:06:46 -2.653629 0.000754 BFGS: 18 15:06:46 -2.653629 0.000125 BFGS: 19 15:06:46 -2.653629 0.000017 BFGS: 20 15:06:47 -2.653629 0.000001 BFGS: 21 15:06:47 -2.653629 0.000000 BFGS: 22 15:06:47 -2.653629 0.000000 Minimization converged after 22 steps. Maximum force component: 7.360905569971098e-10 eV/Angstrom Maximum stress component: 7.257275604647289e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb'] basis = [[7.09945813e-01 0.00000000e+00 0.00000000e+00] [2.90054187e-01 2.30542949e-35 0.00000000e+00] [4.47398265e-36 7.09945813e-01 3.48090125e-34] [1.95841090e-35 2.90054187e-01 0.00000000e+00]] cellpar = Cell([[10.802492980914778, 3.94972880475094e-36, -3.3471338797549526e-32], [-1.4252094778320772e-36, 10.802492980914776, 7.694377697154458e-18], [-7.975310286589856e-32, 3.1377015266300316e-18, 4.426278845707253]]) forces = [[-7.36090557e-10 -2.69137696e-46 2.28076394e-42] [ 7.36090557e-10 2.69137696e-46 -2.28076394e-42] [ 9.71149197e-47 -7.36090557e-10 -5.24301083e-28] [-9.71149197e-47 7.36090557e-10 5.24301083e-28]] stress = [-7.25727560e-12 -7.25727560e-12 3.39264228e-13 -2.41715834e-27 -1.31788570e-43 3.97140686e-65] energy per atom = -0.6634073668962938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0