element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: A2BC_tP4_123_g_c_a Parameter names: ['a', 'c/a', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3904', '1.6790497', '0.33752969'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0.33752969] [0.5 0.5 0. ] [0. 0. 0. ]] spacegroup = 123 cell = [[4.3904, 0, 0], [0, 4.3904, 0], [0, 0, 7.3717]] ========================================= Step Time Energy fmax BFGS: 0 16:09:50 -15.377302 4.9570 BFGS: 1 16:09:50 -15.804723 5.3995 BFGS: 2 16:09:50 -16.213941 5.7156 BFGS: 3 16:09:50 -16.616534 5.9865 BFGS: 4 16:09:50 -17.014512 6.2288 BFGS: 5 16:09:50 -17.408297 6.4512 BFGS: 6 16:09:50 -17.797338 6.6392 BFGS: 7 16:09:50 -18.180470 6.8035 BFGS: 8 16:09:50 -18.555105 6.9041 BFGS: 9 16:09:50 -18.917657 6.9480 BFGS: 10 16:09:50 -19.262516 6.8619 BFGS: 11 16:09:50 -19.579851 6.6052 BFGS: 12 16:09:50 -19.855547 6.0834 BFGS: 13 16:09:50 -20.071063 5.1723 BFGS: 14 16:09:50 -20.214959 4.5715 BFGS: 15 16:09:50 -20.336891 4.7507 BFGS: 16 16:09:50 -20.578638 4.4563 BFGS: 17 16:09:50 -20.921570 3.7033 BFGS: 18 16:09:50 -21.219159 3.1747 BFGS: 19 16:09:50 -21.318564 1.1894 BFGS: 20 16:09:50 -21.363305 0.4722 BFGS: 21 16:09:50 -21.375624 0.2960 BFGS: 22 16:09:50 -21.377442 0.0946 BFGS: 23 16:09:50 -21.377524 0.0128 BFGS: 24 16:09:50 -21.377527 0.0010 BFGS: 25 16:09:50 -21.377527 0.0000 BFGS: 26 16:09:50 -21.377527 0.0000 BFGS: 27 16:09:50 -21.377527 0.0000 BFGS: 28 16:09:50 -21.377527 0.0000 BFGS: 29 16:09:50 -21.377527 0.0000 Minimization converged after 29 steps. Maximum force component: 2.569684098164682e-09 eV/Angstrom Maximum stress component: 5.994463996209944e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Cs', 'F'] basis = [[0.00000000e+00 2.79296599e-33 2.99529072e-01] [1.39648683e-34 3.35155919e-32 7.00470928e-01] [5.00000000e-01 5.00000000e-01 4.25381949e-33] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[4.413212225501169, 6.888696969962734e-35, -5.795769713667199e-33], [9.26966635850061e-35, 4.41321222550117, 1.993076030102896e-16], [-1.6221245340929203e-33, 3.3545371026680807e-16, 5.795239625721203]]) forces = [[-7.19270969e-43 1.48744508e-25 2.56968410e-09] [ 7.19270969e-43 -1.48744508e-25 -2.56968410e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.27385146e-11 -5.27385146e-11 5.99446400e-11 -1.15112332e-26 2.40970708e-34 -5.18868894e-50] energy per atom = -5.3443816441643435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0