element(s): ['B', 'C', 'N'] AFLOW prototype label: A2BC_oP8_51_ef_e_f Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5102', '1.0162537', '3.1479165', '0.084992323', '0.55185044', '0.68825935', '0.19478452'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'N'] representative atom coordinates = [[0.25 0. 0.08499232] [0.25 0.5 0.68825935] [0.25 0. 0.55185044] [0.25 0.5 0.19478452]] spacegroup = 51 cell = [[2.5102, 0, 0], [0, 2.551, 0], [0, 0, 7.9019]] ========================================= Step Time Energy fmax BFGS: 0 16:01:10 -48.941960 2.320786 BFGS: 1 16:01:10 -49.166156 1.223065 BFGS: 2 16:01:10 -49.519387 13.602049 BFGS: 3 16:01:10 -50.983510 13.343298 BFGS: 4 16:01:10 -51.119428 1.511049 BFGS: 5 16:01:10 -51.142969 1.234564 BFGS: 6 16:01:10 -51.218041 0.657358 BFGS: 7 16:01:10 -51.265577 0.637826 BFGS: 8 16:01:10 -51.304250 0.774964 BFGS: 9 16:01:10 -51.336239 0.852744 BFGS: 10 16:01:10 -51.366931 0.848532 BFGS: 11 16:01:10 -51.397124 0.770606 BFGS: 12 16:01:10 -51.426866 0.631353 BFGS: 13 16:01:10 -51.452429 0.473268 BFGS: 14 16:01:10 -51.473784 0.352280 BFGS: 15 16:01:10 -51.489896 0.328525 BFGS: 16 16:01:10 -51.497153 0.289349 BFGS: 17 16:01:10 -51.499783 0.256033 BFGS: 18 16:01:10 -51.503188 0.200780 BFGS: 19 16:01:10 -51.507004 0.174630 BFGS: 20 16:01:10 -51.513060 0.183294 BFGS: 21 16:01:10 -51.517920 0.122488 BFGS: 22 16:01:10 -51.519992 0.090171 BFGS: 23 16:01:10 -51.520366 0.054903 BFGS: 24 16:01:10 -51.520447 0.037572 BFGS: 25 16:01:10 -51.520554 0.022498 BFGS: 26 16:01:10 -51.520655 0.018432 BFGS: 27 16:01:10 -51.520702 0.008536 BFGS: 28 16:01:10 -51.520709 0.002886 BFGS: 29 16:01:10 -51.520709 0.000495 BFGS: 30 16:01:10 -51.520709 0.000152 BFGS: 31 16:01:10 -51.520709 0.000029 BFGS: 32 16:01:10 -51.520709 0.000004 BFGS: 33 16:01:10 -51.520709 0.000001 BFGS: 34 16:01:10 -51.520709 0.000000 BFGS: 35 16:01:10 -51.520709 0.000000 BFGS: 36 16:01:10 -51.520709 0.000000 BFGS: 37 16:01:10 -51.520709 0.000000 Minimization converged after 37 steps. Maximum force component: 4.746537052291445e-09 eV/Angstrom Maximum stress component: 2.9858733606188796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'C', 'C', 'N', 'N'] basis = [[2.50000000e-01 1.03349452e-34 1.16336239e-01] [7.50000000e-01 1.30869261e-34 8.83663761e-01] [2.50000000e-01 5.00000000e-01 6.93946528e-01] [7.50000000e-01 5.00000000e-01 3.06053472e-01] [2.50000000e-01 2.33256421e-37 5.60134586e-01] [7.50000000e-01 2.67315049e-36 4.39865414e-01] [2.50000000e-01 5.00000000e-01 1.92484306e-01] [7.50000000e-01 5.00000000e-01 8.07515694e-01]] cellpar = Cell([[2.5650356521779396, -3.846079973383059e-36, 0.0], [-2.994856883095102e-36, 2.661025388785384, 0.0], [0.0, 0.0, 7.318282367072544]]) forces = [[-3.16165054e-32 4.74065958e-68 -3.69460396e-09] [-1.26466022e-31 1.89626383e-67 3.69460396e-09] [-2.52932043e-31 6.55993405e-32 2.45151588e-09] [ 0.00000000e+00 0.00000000e+00 -2.45151588e-09] [ 5.05864087e-31 -6.55993405e-32 4.74653705e-09] [-5.05864087e-31 7.58505532e-67 -4.74653705e-09] [ 0.00000000e+00 0.00000000e+00 3.77007528e-09] [ 5.53288845e-32 -8.29615426e-68 -3.77007528e-09]] stress = [-2.74376863e-10 -9.55215977e-11 -2.98587336e-10 0.00000000e+00 0.00000000e+00 -2.25729359e-34] energy per atom = -6.440088655960681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0