element(s): ['B', 'N'] AFLOW prototype label: AB_hR2_160_a_a 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: ['2.5114485', '4.8418561', '0.9997266', '0.33313037'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0.9997266 ] [0. 0. 0.33313037]] spacegroup = 160 cell = [[2.5114, 0, 0], [-1.2557, 2.1749361990642, 0], [0, 0, 12.1601]] ========================================= Step Time Energy fmax BFGS: 0 13:18:44 -40.340205 4.038786 BFGS: 1 13:18:44 -40.724312 4.114467 BFGS: 2 13:18:44 -41.419959 1.299802 BFGS: 3 13:18:44 -41.291316 10.666405 BFGS: 4 13:18:45 -41.421544 0.213067 BFGS: 5 13:18:45 -41.421621 0.059560 BFGS: 6 13:18:45 -41.421705 0.120606 BFGS: 7 13:18:45 -41.422520 0.588593 BFGS: 8 13:18:45 -41.423585 0.883869 BFGS: 9 13:18:45 -41.425425 1.076942 BFGS: 10 13:18:45 -41.427481 1.167374 BFGS: 11 13:18:45 -41.429728 1.228863 BFGS: 12 13:18:45 -41.432096 1.289875 BFGS: 13 13:18:45 -41.434357 1.374150 BFGS: 14 13:18:45 -41.436790 1.463775 BFGS: 15 13:18:45 -41.439631 1.530511 BFGS: 16 13:18:45 -41.443006 1.565036 BFGS: 17 13:18:46 -41.446896 1.572730 BFGS: 18 13:18:46 -41.451208 1.563202 BFGS: 19 13:18:46 -41.455825 1.544857 BFGS: 20 13:18:46 -41.460636 1.523812 BFGS: 21 13:18:46 -41.465550 1.503791 BFGS: 22 13:18:46 -41.470495 1.486861 BFGS: 23 13:18:46 -41.475413 1.474298 BFGS: 24 13:18:46 -41.480287 1.463239 BFGS: 25 13:18:46 -41.485111 1.450518 BFGS: 26 13:18:46 -41.489875 1.434176 BFGS: 27 13:18:46 -41.494568 1.412930 BFGS: 28 13:18:46 -41.499176 1.385883 BFGS: 29 13:18:46 -41.503682 1.352305 BFGS: 30 13:18:46 -41.508062 1.311063 BFGS: 31 13:18:46 -41.512222 1.259518 BFGS: 32 13:18:46 -41.516300 1.186400 BFGS: 33 13:18:46 -41.520196 1.108370 BFGS: 34 13:18:46 -41.523851 1.023669 BFGS: 35 13:18:47 -41.527232 0.921748 BFGS: 36 13:18:47 -41.530329 0.788463 BFGS: 37 13:18:47 -41.533210 0.602968 BFGS: 38 13:18:47 -41.536219 0.335908 BFGS: 39 13:18:47 -41.538855 0.144926 BFGS: 40 13:18:47 -41.540650 0.124305 BFGS: 41 13:18:47 -41.541012 0.067809 BFGS: 42 13:18:48 -41.541048 0.003397 BFGS: 43 13:18:48 -41.541050 0.005168 BFGS: 44 13:18:48 -41.541050 0.003080 BFGS: 45 13:18:48 -41.541049 0.000334 BFGS: 46 13:18:48 -41.541049 0.000021 BFGS: 47 13:18:49 -41.541049 0.000001 BFGS: 48 13:18:49 -41.541049 0.000000 BFGS: 49 13:18:49 -41.541049 0.000000 Minimization converged after 49 steps. Maximum force component: 5.837331031890776e-11 eV/Angstrom Maximum stress component: 2.4543158619050737e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'N', 'N', 'N'] basis = [[2.79120808e-20 5.58241617e-20 9.99818158e-01] [6.66666667e-01 3.33333333e-01 3.33151491e-01] [3.33333333e-01 6.66666667e-01 6.66484825e-01] [6.80823666e-17 1.36164733e-16 3.33038812e-01] [6.66666667e-01 3.33333333e-01 6.66372145e-01] [3.33333333e-01 6.66666667e-01 9.99705479e-01]] cellpar = Cell([[2.552783621534144, 7.029372460322873e-18, -4.951518805687191e-16], [-1.276391810767072, 2.2107754666134087, -3.3835549920600545e-15], [-2.4723344619495534e-15, -1.9545445883582595e-14, 9.083676260082465]]) forces = [[ 1.58872110e-26 1.25602880e-25 -5.83733103e-11] [ 1.58872110e-26 1.25602880e-25 -5.83733103e-11] [ 1.58872390e-26 1.25602880e-25 -5.83733103e-11] [-1.58860253e-26 -1.25589580e-25 5.83673094e-11] [-1.58860253e-26 -1.25589580e-25 5.83673094e-11] [-1.58860253e-26 -1.25589580e-25 5.83673094e-11]] stress = [ 2.45431586e-10 2.45431586e-10 -6.53025682e-13 5.26546353e-25 6.75027650e-26 -3.86702270e-25] energy per atom = -6.867828693494574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0