element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 16:59:52 -36.570264 10.3013 BFGS: 1 16:59:52 -37.112274 8.8836 BFGS: 2 16:59:52 -37.570660 7.1963 BFGS: 3 16:59:52 -37.955376 5.1879 BFGS: 4 16:59:52 -38.268274 2.9173 BFGS: 5 16:59:52 -38.519778 1.8044 BFGS: 6 16:59:52 -38.742128 1.6414 BFGS: 7 16:59:52 -38.947553 1.4753 BFGS: 8 16:59:52 -39.135305 1.3051 BFGS: 9 16:59:52 -39.303634 1.1295 BFGS: 10 16:59:52 -39.450233 0.9474 BFGS: 11 16:59:52 -39.572549 0.7579 BFGS: 12 16:59:52 -39.668002 0.5604 BFGS: 13 16:59:52 -39.345628 16.1183 BFGS: 14 16:59:52 -39.682515 0.5239 BFGS: 15 16:59:52 -39.688635 0.6062 BFGS: 16 16:59:52 -39.699213 0.8086 BFGS: 17 16:59:52 -39.704491 0.8337 BFGS: 18 16:59:52 -38.897694 22.1979 BFGS: 19 16:59:52 -39.709707 0.7516 BFGS: 20 16:59:52 -39.711858 0.6984 BFGS: 21 16:59:52 -39.703847 2.7008 BFGS: 22 16:59:52 -39.713887 0.5127 BFGS: 23 16:59:52 -39.714277 0.0286 BFGS: 24 16:59:52 -39.714285 0.0266 BFGS: 25 16:59:52 -39.714340 0.0301 BFGS: 26 16:59:52 -39.714342 0.0078 BFGS: 27 16:59:52 -39.714343 0.0013 BFGS: 28 16:59:52 -39.714343 0.0012 BFGS: 29 16:59:52 -39.714343 0.0002 BFGS: 30 16:59:52 -39.714343 0.0000 BFGS: 31 16:59:52 -39.714343 0.0000 BFGS: 32 16:59:53 -39.714343 0.0000 BFGS: 33 16:59:53 -39.714343 0.0000 Minimization converged after 33 steps. Maximum force component: 3.882386460929422e-10 eV/Angstrom Maximum stress component: 2.768676718494047e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[3.17300611e-01 3.17300611e-01 0.00000000e+00] [6.82699389e-01 6.82699389e-01 3.90418180e-34] [1.82699389e-01 8.17300611e-01 5.00000000e-01] [8.17300611e-01 1.82699389e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 8.66902505e-50] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[3.868826850844411, -1.1770124136701609e-34, 1.2198988084168673e-32], [-1.688900736419482e-34, 3.8688268508444112, 4.4301359157195424e-18], [1.5212722239252583e-33, 4.256719967189373e-18, 2.9597954876790538]]) forces = [[-3.88238646e-10 -3.88238646e-10 -4.44566282e-28] [ 3.88238646e-10 3.88238646e-10 4.44611885e-28] [ 3.88238646e-10 -3.88238646e-10 -4.44666609e-28] [-3.88238646e-10 3.88238646e-10 4.44561722e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-2.76867672e-11 -2.76867672e-11 1.80120124e-11 -2.47392272e-27 -8.61131448e-33 7.31412014e-49] energy per atom = -6.619057105864109 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0