element(s): ['B', 'Hf'] AFLOW prototype label: A12B_cF52_225_h_b Parameter names: ['a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.83029062'] model name: Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Hf'] representative atom coordinates = [[0. 0.33029062 0.33029062] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[7.381, 0, 0], [0, 7.381, 0], [0, 0, 7.381]] ========================================= Step Time Energy fmax BFGS: 0 13:39:52 -330.695794 0.6876 BFGS: 1 13:39:53 -330.790469 0.5328 BFGS: 2 13:39:53 -330.828796 0.1753 BFGS: 3 13:39:54 -330.833747 0.1292 BFGS: 4 13:39:55 -330.834566 0.1319 BFGS: 5 13:39:56 -330.845593 0.1261 BFGS: 6 13:39:56 -330.852138 0.1242 BFGS: 7 13:39:57 -330.855467 0.0502 BFGS: 8 13:39:58 -330.855819 0.0086 BFGS: 9 13:39:58 -330.855836 0.0003 BFGS: 10 13:39:58 -330.855836 0.0000 BFGS: 11 13:39:59 -330.855836 0.0000 BFGS: 12 13:39:59 -330.855836 0.0000 BFGS: 13 13:40:00 -330.855836 0.0000 Minimization converged after 13 steps. Maximum force component: 2.603556067841463e-11 eV/Angstrom Maximum stress component: 5.634816533331056e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'Hf', 'Hf', 'Hf', 'Hf'] basis = [[9.66560448e-37 3.31189287e-01 3.31189287e-01] [1.66436914e-36 6.68810713e-01 3.31189287e-01] [0.00000000e+00 3.31189287e-01 6.68810713e-01] [2.07977643e-36 6.68810713e-01 6.68810713e-01] [3.31189287e-01 1.00000000e+00 3.31189287e-01] [3.31189287e-01 1.00000000e+00 6.68810713e-01] [6.68810713e-01 1.00000000e+00 3.31189287e-01] [6.68810713e-01 1.00000000e+00 6.68810713e-01] [3.31189287e-01 3.31189287e-01 1.00000000e+00] [6.68810713e-01 3.31189287e-01 1.00000000e+00] [3.31189287e-01 6.68810713e-01 1.00000000e+00] [6.68810713e-01 6.68810713e-01 1.00000000e+00] [4.95694616e-37 8.31189287e-01 8.31189287e-01] [0.00000000e+00 1.68810713e-01 8.31189287e-01] [0.00000000e+00 8.31189287e-01 1.68810713e-01] [1.33699813e-36 1.68810713e-01 1.68810713e-01] [3.31189287e-01 5.00000000e-01 8.31189287e-01] [3.31189287e-01 5.00000000e-01 1.68810713e-01] [6.68810713e-01 5.00000000e-01 8.31189287e-01] [6.68810713e-01 5.00000000e-01 1.68810713e-01] [3.31189287e-01 8.31189287e-01 5.00000000e-01] [6.68810713e-01 8.31189287e-01 5.00000000e-01] [3.31189287e-01 1.68810713e-01 5.00000000e-01] [6.68810713e-01 1.68810713e-01 5.00000000e-01] [5.00000000e-01 3.31189287e-01 8.31189287e-01] [5.00000000e-01 6.68810713e-01 8.31189287e-01] [5.00000000e-01 3.31189287e-01 1.68810713e-01] [5.00000000e-01 6.68810713e-01 1.68810713e-01] [8.31189287e-01 1.00000000e+00 8.31189287e-01] [8.31189287e-01 1.00000000e+00 1.68810713e-01] [1.68810713e-01 1.00000000e+00 8.31189287e-01] [1.68810713e-01 1.00000000e+00 1.68810713e-01] [8.31189287e-01 3.31189287e-01 5.00000000e-01] [1.68810713e-01 3.31189287e-01 5.00000000e-01] [8.31189287e-01 6.68810713e-01 5.00000000e-01] [1.68810713e-01 6.68810713e-01 5.00000000e-01] [5.00000000e-01 8.31189287e-01 3.31189287e-01] [5.00000000e-01 1.68810713e-01 3.31189287e-01] [5.00000000e-01 8.31189287e-01 6.68810713e-01] [5.00000000e-01 1.68810713e-01 6.68810713e-01] [8.31189287e-01 5.00000000e-01 3.31189287e-01] [8.31189287e-01 5.00000000e-01 6.68810713e-01] [1.68810713e-01 5.00000000e-01 3.31189287e-01] [1.68810713e-01 5.00000000e-01 6.68810713e-01] [8.31189287e-01 8.31189287e-01 1.00000000e+00] [1.68810713e-01 8.31189287e-01 1.00000000e+00] [8.31189287e-01 1.68810713e-01 1.00000000e+00] [1.68810713e-01 1.68810713e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.00000000e+00] [7.39952320e-49 5.00000000e-01 1.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[7.397533567501209, 5.452437758479604e-32, 4.099693162679093e-32], [6.474937112601096e-32, 7.397533567501209, -6.791276065136487e-18], [1.4752048178705762e-32, -6.791276065136479e-18, 7.397533567501209]]) forces = [[-5.31892906e-32 2.60355607e-11 2.60355607e-11] [-1.51969402e-32 -2.60355607e-11 2.60355607e-11] [ 4.17915855e-32 2.60355607e-11 -2.60355607e-11] [-7.59847009e-33 -2.60355607e-11 -2.60355607e-11] [ 2.60355607e-11 -2.39322361e-29 2.60355607e-11] [ 2.60355607e-11 2.39018422e-29 -2.60355607e-11] [-2.60355607e-11 -2.38714483e-29 2.60355607e-11] [-2.60355607e-11 2.39018422e-29 -2.60355607e-11] [ 2.60355607e-11 2.60355607e-11 -2.39474330e-29] [-2.60355607e-11 2.60355607e-11 -2.39018422e-29] [ 2.60355607e-11 -2.60355607e-11 2.39322361e-29] [-2.60355607e-11 -2.60355607e-11 2.39170392e-29] [-9.49808761e-32 2.60355607e-11 2.60355607e-11] [-3.79923504e-32 -2.60355607e-11 2.60355607e-11] [ 5.31892906e-32 2.60355607e-11 -2.60355607e-11] [-7.59847009e-33 -2.60355607e-11 -2.60355607e-11] [ 2.60355607e-11 -2.39322361e-29 2.60355607e-11] [ 2.60355607e-11 2.39246376e-29 -2.60355607e-11] [-2.60355607e-11 -2.38486529e-29 2.60355607e-11] [-2.60355607e-11 2.39170392e-29 -2.60355607e-11] [ 2.60355607e-11 2.60355607e-11 -2.39930239e-29] [-2.60355607e-11 2.60355607e-11 -2.38790468e-29] [ 2.60355607e-11 -2.60355607e-11 2.39588307e-29] [-2.60355607e-11 -2.60355607e-11 2.39484433e-29] [-9.11816410e-32 2.60355607e-11 2.60355607e-11] [-1.75965181e-43 -2.60355607e-11 2.60355607e-11] [ 9.11816410e-32 2.60355607e-11 -2.60355607e-11] [-2.79804614e-43 -2.60355607e-11 -2.60355607e-11] [ 2.60355607e-11 -2.39474330e-29 2.60355607e-11] [ 2.60355607e-11 2.39018422e-29 -2.60355607e-11] [-2.60355607e-11 -2.38106606e-29 2.60355607e-11] [-2.60355607e-11 2.39170392e-29 -2.60355607e-11] [ 2.60355607e-11 2.60355607e-11 -2.39322361e-29] [-2.60355607e-11 2.60355607e-11 -2.38714483e-29] [ 2.60355607e-11 -2.60355607e-11 2.39626300e-29] [-2.60355607e-11 -2.60355607e-11 2.38980430e-29] [-6.07877607e-32 2.60355607e-11 2.60355607e-11] [-1.75965181e-43 -2.60355607e-11 2.60355607e-11] [ 9.11816410e-32 2.60355607e-11 -2.60355607e-11] [-2.79804614e-43 -2.60355607e-11 -2.60355607e-11] [ 2.60355607e-11 -2.39322361e-29 2.60355607e-11] [ 2.60355607e-11 2.39018422e-29 -2.60355607e-11] [-2.60355607e-11 -2.38106606e-29 2.60355607e-11] [-2.60355607e-11 2.39626300e-29 -2.60355607e-11] [ 2.60355607e-11 2.60355607e-11 -2.39930239e-29] [-2.60355607e-11 2.60355607e-11 -2.39018422e-29] [ 2.60355607e-11 -2.60355607e-11 2.39322361e-29] [-2.60355607e-11 -2.60355607e-11 2.39626300e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.63481653e-12 -5.63481653e-12 -5.63481653e-12 9.98045015e-28 3.01348812e-34 -1.89425224e-50] energy per atom = -6.362612237062523 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0