element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_oP8_25_2abd_cd_bc Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5552', '0.98015811', '3.1003444', '0.86265439', '0.31910237', '0.49042865', '0.97696819', '0.72540825', '0.2088705', '0.090945989', '0.62062165'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0. 0. 0.86265439] [0. 0. 0.31910237] [0. 0.5 0.49042865] [0.5 0.5 0.09094599] [0.5 0. 0.72540825] [0.5 0.5 0.62062165] [0. 0.5 0.97696819] [0.5 0. 0.2088705 ]] spacegroup = 25 cell = [[2.5552, 0, 0], [0, 2.5045, 0], [0, 0, 7.922]] ========================================= Step Time Energy fmax BFGS: 0 16:06:43 -48.776446 2.3858 BFGS: 1 16:06:43 -48.952737 2.1180 BFGS: 2 16:06:43 -49.269294 9.4110 BFGS: 3 16:06:43 -50.314958 3.8255 BFGS: 4 16:06:43 -50.434749 0.9956 BFGS: 5 16:06:43 -50.465742 0.9581 BFGS: 6 16:06:43 -50.516813 0.8259 BFGS: 7 16:06:43 -50.553273 0.6727 BFGS: 8 16:06:43 -50.583127 0.5715 BFGS: 9 16:06:43 -50.610326 0.5562 BFGS: 10 16:06:43 -50.636491 0.5186 BFGS: 11 16:06:43 -50.661999 0.5581 BFGS: 12 16:06:43 -50.686710 0.6841 BFGS: 13 16:06:43 -50.710386 0.7478 BFGS: 14 16:06:43 -50.732767 0.7075 BFGS: 15 16:06:43 -50.751795 0.4687 BFGS: 16 16:06:43 -50.761929 0.3625 BFGS: 17 16:06:43 -50.767317 0.2846 BFGS: 18 16:06:43 -50.773155 0.3460 BFGS: 19 16:06:43 -50.777967 0.3284 BFGS: 20 16:06:43 -50.783789 0.2076 BFGS: 21 16:06:43 -50.787898 0.1467 BFGS: 22 16:06:43 -50.790264 0.1520 BFGS: 23 16:06:43 -50.791787 0.1468 BFGS: 24 16:06:43 -50.793339 0.1486 BFGS: 25 16:06:43 -50.794585 0.1061 BFGS: 26 16:06:43 -50.795208 0.0795 BFGS: 27 16:06:43 -50.795450 0.0558 BFGS: 28 16:06:43 -50.795581 0.0548 BFGS: 29 16:06:43 -50.795662 0.0332 BFGS: 30 16:06:43 -50.795693 0.0103 BFGS: 31 16:06:43 -50.795700 0.0059 BFGS: 32 16:06:43 -50.795701 0.0033 BFGS: 33 16:06:43 -50.795702 0.0011 BFGS: 34 16:06:43 -50.795702 0.0002 BFGS: 35 16:06:43 -50.795702 0.0000 BFGS: 36 16:06:43 -50.795702 0.0000 BFGS: 37 16:06:43 -50.795702 0.0000 BFGS: 38 16:06:43 -50.795702 0.0000 BFGS: 39 16:06:43 -50.795702 0.0000 BFGS: 40 16:06:43 -50.795702 0.0000 BFGS: 41 16:06:43 -50.795702 0.0000 BFGS: 42 16:06:43 -50.795702 0.0000 BFGS: 43 16:06:43 -50.795702 0.0000 BFGS: 44 16:06:43 -50.795702 0.0000 Minimization converged after 44 steps. Maximum force component: 9.209528056830505e-09 eV/Angstrom Maximum stress component: 1.957983389202417e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] basis = [[0. 0. 0.87001315] [0. 0. 0.28700928] [0. 0.5 0.50455868] [0.5 0.5 0.09329701] [0.5 0. 0.73546614] [0.5 0.5 0.61061769] [0. 0.5 0.9839424 ] [0.5 0. 0.21009564]] cellpar = Cell([2.65936526095569, 2.5548141186250723, 7.260284304360607]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.67182673e-09] [ 0.00000000e+00 0.00000000e+00 -6.96719327e-09] [ 0.00000000e+00 0.00000000e+00 4.05772904e-09] [ 0.00000000e+00 0.00000000e+00 9.20952806e-09] [ 0.00000000e+00 0.00000000e+00 2.42926568e-09] [ 0.00000000e+00 0.00000000e+00 1.64231284e-09] [ 0.00000000e+00 0.00000000e+00 3.17151838e-09] [ 0.00000000e+00 0.00000000e+00 -7.87134025e-09]] stress = [ 5.81712157e-11 -3.92131019e-11 -1.95798339e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.349462702288478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0