element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:02:54 44.836517 19.6929 BFGS: 1 16:02:54 42.895761 19.1245 BFGS: 2 16:02:54 41.011080 18.5709 BFGS: 3 16:02:54 39.180929 18.0318 BFGS: 4 16:02:54 -60.181659 4.4021 BFGS: 5 16:02:54 -60.323033 4.2987 BFGS: 6 16:02:54 -60.746314 3.9822 BFGS: 7 16:02:54 -61.157823 3.6665 BFGS: 8 16:02:54 -61.570127 3.3455 BFGS: 9 16:02:54 -61.986500 3.0172 BFGS: 10 16:02:54 -62.404783 2.6821 BFGS: 11 16:02:54 -62.821932 2.3407 BFGS: 12 16:02:54 -63.233949 1.9940 BFGS: 13 16:02:54 -63.635948 1.7840 BFGS: 14 16:02:54 -64.022278 1.8653 BFGS: 15 16:02:54 -64.386676 1.8961 BFGS: 16 16:02:54 -64.722411 1.8742 BFGS: 17 16:02:54 -65.022422 1.7978 BFGS: 18 16:02:54 -65.279432 1.6656 BFGS: 19 16:02:54 -65.486021 1.4762 BFGS: 20 16:02:54 -65.634667 1.2270 BFGS: 21 16:02:54 -65.717892 1.1123 BFGS: 22 16:02:54 -65.739442 1.2573 BFGS: 23 16:02:54 -65.763313 1.3321 BFGS: 24 16:02:54 -65.872212 1.5215 BFGS: 25 16:02:54 -66.041493 1.6136 BFGS: 26 16:02:54 -66.177581 1.5885 BFGS: 27 16:02:54 -66.310981 1.5247 BFGS: 28 16:02:54 -66.441735 1.4408 BFGS: 29 16:02:54 -66.567472 1.3441 BFGS: 30 16:02:54 -66.685904 1.2388 BFGS: 31 16:02:54 -66.795354 1.1274 BFGS: 32 16:02:54 -66.894725 1.0111 BFGS: 33 16:02:54 -66.983299 0.8907 BFGS: 34 16:02:54 -67.060566 0.7665 BFGS: 35 16:02:54 -67.126113 0.6385 BFGS: 36 16:02:54 -67.179564 0.5067 BFGS: 37 16:02:54 -67.220553 0.3711 BFGS: 38 16:02:54 -67.248701 0.2314 BFGS: 39 16:02:54 -67.263606 0.0874 BFGS: 40 16:02:54 -67.266002 0.0019 BFGS: 41 16:02:54 -67.266004 0.0003 BFGS: 42 16:02:54 -67.266004 0.0000 BFGS: 43 16:02:54 -67.266004 0.0000 BFGS: 44 16:02:54 -67.266004 0.0000 Minimization converged after 44 steps. Maximum force component: 1.3272231809429643e-10 eV/Angstrom Maximum stress component: 3.12459486767222e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.42104054e-31 4.53130644e-01] [0.00000000e+00 1.03900403e-16 5.46869356e-01] [6.66666667e-01 3.33333333e-01 7.86463978e-01] [6.66666667e-01 3.33333333e-01 8.80202689e-01] [3.33333333e-01 6.66666667e-01 1.19797311e-01] [3.33333333e-01 6.66666667e-01 2.13536022e-01] [1.14897458e-17 3.38815034e-31 2.27060934e-01] [1.00000000e+00 1.71666284e-30 7.72939066e-01] [6.66666667e-01 3.33333333e-01 5.60394268e-01] [6.66666667e-01 3.33333333e-01 1.06272399e-01] [3.33333333e-01 6.66666667e-01 8.93727601e-01] [3.33333333e-01 6.66666667e-01 4.39605732e-01]] cellpar = Cell([[2.520451852649069, -2.81068325754439e-17, 6.09094432145893e-16], [-1.2602259263245346, 2.1827753334096447, -1.5954834111439696e-16], [8.461194076416199e-15, 1.9316133928531817e-15, 37.23951627586142]]) forces = [[ 3.01564030e-26 6.88449683e-27 1.32722318e-10] [-3.01561820e-26 -6.88411419e-27 -1.32722318e-10] [ 3.01566239e-26 6.88487948e-27 1.32722318e-10] [-3.01561820e-26 -6.88354022e-27 -1.32722318e-10] [ 3.01565134e-26 6.88468816e-27 1.32722318e-10] [-3.01566239e-26 -6.88392287e-27 -1.32722318e-10] [ 3.01560310e-26 6.88533591e-27 1.32721896e-10] [-3.01545950e-26 -6.88437929e-27 -1.32721896e-10] [ 3.01559757e-26 6.88543157e-27 1.32721896e-10] [-3.01539874e-26 -6.88428363e-27 -1.32721896e-10] [ 3.01558100e-26 6.88543157e-27 1.32721896e-10] [-3.01536561e-26 -6.88447495e-27 -1.32721896e-10]] stress = [ 3.12459487e-11 3.12459487e-11 -1.95738808e-12 3.60235571e-26 -7.16029560e-26 -2.83959848e-26] energy per atom = -5.6055003028594586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0