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 17:01:48 -48.776446 2.385801 BFGS: 1 17:01:48 -48.952737 2.118000 BFGS: 2 17:01:48 -49.269294 9.411018 BFGS: 3 17:01:48 -50.314958 3.825453 BFGS: 4 17:01:48 -50.434749 0.995565 BFGS: 5 17:01:48 -50.465742 0.958081 BFGS: 6 17:01:48 -50.516813 0.825909 BFGS: 7 17:01:48 -50.553273 0.672710 BFGS: 8 17:01:48 -50.583127 0.571489 BFGS: 9 17:01:48 -50.610326 0.556227 BFGS: 10 17:01:49 -50.636491 0.518601 BFGS: 11 17:01:49 -50.661999 0.558056 BFGS: 12 17:01:49 -50.686710 0.684114 BFGS: 13 17:01:49 -50.710386 0.747785 BFGS: 14 17:01:49 -50.732767 0.707506 BFGS: 15 17:01:49 -50.751795 0.468734 BFGS: 16 17:01:49 -50.761929 0.362532 BFGS: 17 17:01:49 -50.767317 0.284551 BFGS: 18 17:01:49 -50.773155 0.346003 BFGS: 19 17:01:49 -50.777967 0.328367 BFGS: 20 17:01:49 -50.783789 0.207579 BFGS: 21 17:01:49 -50.787898 0.146746 BFGS: 22 17:01:49 -50.790264 0.152032 BFGS: 23 17:01:49 -50.791787 0.146843 BFGS: 24 17:01:49 -50.793339 0.148627 BFGS: 25 17:01:49 -50.794585 0.106084 BFGS: 26 17:01:49 -50.795208 0.079500 BFGS: 27 17:01:49 -50.795450 0.055803 BFGS: 28 17:01:49 -50.795581 0.054809 BFGS: 29 17:01:49 -50.795662 0.033247 BFGS: 30 17:01:49 -50.795693 0.010297 BFGS: 31 17:01:49 -50.795700 0.005928 BFGS: 32 17:01:49 -50.795701 0.003292 BFGS: 33 17:01:49 -50.795702 0.001090 BFGS: 34 17:01:49 -50.795702 0.000221 BFGS: 35 17:01:49 -50.795702 0.000043 BFGS: 36 17:01:49 -50.795702 0.000019 BFGS: 37 17:01:49 -50.795702 0.000005 BFGS: 38 17:01:49 -50.795702 0.000001 BFGS: 39 17:01:49 -50.795702 0.000000 BFGS: 40 17:01:49 -50.795702 0.000000 BFGS: 41 17:01:49 -50.795702 0.000000 BFGS: 42 17:01:49 -50.795702 0.000000 BFGS: 43 17:01:49 -50.795702 0.000000 BFGS: 44 17:01:49 -50.795702 0.000000 Minimization converged after 44 steps. Maximum force component: 9.209539103549602e-09 eV/Angstrom Maximum stress component: 1.9579801481817852e-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([2.659365260955689, 2.554814118625072, 7.260284304360611]) forces = [[ 0.00000000e+00 0.00000000e+00 -5.67180147e-09] [ 0.00000000e+00 0.00000000e+00 -6.96719438e-09] [ 0.00000000e+00 0.00000000e+00 4.05767819e-09] [ 0.00000000e+00 0.00000000e+00 9.20953910e-09] [ 0.00000000e+00 0.00000000e+00 2.42929654e-09] [ 0.00000000e+00 0.00000000e+00 1.64229180e-09] [ 0.00000000e+00 0.00000000e+00 3.17147589e-09] [ 0.00000000e+00 0.00000000e+00 -7.87128651e-09]] stress = [ 5.81696042e-11 -3.92129286e-11 -1.95798015e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.349462702288476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0