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 16:04:44 -40.340205 4.0388 BFGS: 1 16:04:44 -40.724312 4.1145 BFGS: 2 16:04:44 -41.419959 1.2998 BFGS: 3 16:04:44 -41.291316 10.6664 BFGS: 4 16:04:44 -41.421544 0.2131 BFGS: 5 16:04:44 -41.421621 0.0596 BFGS: 6 16:04:44 -41.421705 0.1206 BFGS: 7 16:04:44 -41.422520 0.5886 BFGS: 8 16:04:44 -41.423585 0.8839 BFGS: 9 16:04:44 -41.425425 1.0769 BFGS: 10 16:04:44 -41.427481 1.1674 BFGS: 11 16:04:44 -41.429728 1.2289 BFGS: 12 16:04:44 -41.432096 1.2899 BFGS: 13 16:04:44 -41.434357 1.3741 BFGS: 14 16:04:44 -41.436790 1.4638 BFGS: 15 16:04:44 -41.439631 1.5305 BFGS: 16 16:04:44 -41.443006 1.5650 BFGS: 17 16:04:44 -41.446896 1.5727 BFGS: 18 16:04:45 -41.451208 1.5632 BFGS: 19 16:04:45 -41.455825 1.5449 BFGS: 20 16:04:45 -41.460636 1.5238 BFGS: 21 16:04:45 -41.465550 1.5038 BFGS: 22 16:04:45 -41.470495 1.4869 BFGS: 23 16:04:45 -41.475413 1.4743 BFGS: 24 16:04:45 -41.480287 1.4632 BFGS: 25 16:04:45 -41.485111 1.4505 BFGS: 26 16:04:45 -41.489875 1.4342 BFGS: 27 16:04:45 -41.494568 1.4129 BFGS: 28 16:04:45 -41.499176 1.3859 BFGS: 29 16:04:45 -41.503682 1.3523 BFGS: 30 16:04:45 -41.508062 1.3111 BFGS: 31 16:04:45 -41.512222 1.2595 BFGS: 32 16:04:45 -41.516300 1.1864 BFGS: 33 16:04:45 -41.520196 1.1084 BFGS: 34 16:04:45 -41.523851 1.0237 BFGS: 35 16:04:45 -41.527232 0.9217 BFGS: 36 16:04:45 -41.530329 0.7885 BFGS: 37 16:04:45 -41.533210 0.6030 BFGS: 38 16:04:45 -41.536219 0.3359 BFGS: 39 16:04:46 -41.538855 0.1449 BFGS: 40 16:04:46 -41.540650 0.1243 BFGS: 41 16:04:46 -41.541012 0.0678 BFGS: 42 16:04:46 -41.541048 0.0034 BFGS: 43 16:04:46 -41.541050 0.0052 BFGS: 44 16:04:46 -41.541050 0.0031 BFGS: 45 16:04:46 -41.541049 0.0003 BFGS: 46 16:04:46 -41.541049 0.0000 BFGS: 47 16:04:46 -41.541049 0.0000 BFGS: 48 16:04:46 -41.541049 0.0000 BFGS: 49 16:04:46 -41.541049 0.0000 Minimization converged after 49 steps. Maximum force component: 5.834303848374268e-11 eV/Angstrom Maximum stress component: 2.440486636498145e-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([[2.552783621534141, 4.144332246196056e-18, -4.951518814975999e-16], [-1.2763918107670704, 2.210775466613407, -3.3835549935030688e-15], [-2.4723344651739214e-15, -1.9545445891222142e-14, 9.083676260082465]]) forces = [[ 1.58791127e-26 1.25534932e-25 -5.83419117e-11] [ 1.58791127e-26 1.25534932e-25 -5.83419117e-11] [ 1.58791127e-26 1.25534932e-25 -5.83419117e-11] [-1.58794194e-26 -1.25537356e-25 5.83430385e-11] [-1.58794194e-26 -1.25537356e-25 5.83430385e-11] [-1.58794194e-26 -1.25537356e-25 5.83430385e-11]] stress = [ 2.44048664e-10 2.44048664e-10 -6.53992673e-13 5.23568404e-25 6.71274112e-26 -4.67765485e-27] energy per atom = -6.8678286934948405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0