element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_c_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5117', '3.1870048'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0. 0. 0.25 ]] spacegroup = 194 cell = [[2.5117, 0, 0], [-1.25585, 2.1751960066854, 0], [0, 0, 8.0048]] ========================================= Step Time Energy fmax BFGS: 0 15:50:06 -26.890977 4.0695 BFGS: 1 15:50:06 -27.348103 9.3519 BFGS: 2 15:50:06 -26.947734 10.4810 BFGS: 3 15:50:06 -27.521121 9.4804 BFGS: 4 15:50:06 -27.073511 3.8464 BFGS: 5 15:50:06 -27.191106 4.7426 BFGS: 6 15:50:06 -27.206803 11.0425 BFGS: 7 15:50:06 -27.409819 10.9442 BFGS: 8 15:50:06 -27.574363 7.1067 BFGS: 9 15:50:06 -27.607306 3.3591 BFGS: 10 15:50:06 -27.613251 0.5831 BFGS: 11 15:50:06 -27.613509 0.0581 BFGS: 12 15:50:06 -27.613571 0.0678 BFGS: 13 15:50:06 -27.614139 0.6093 BFGS: 14 15:50:06 -27.615215 1.2437 BFGS: 15 15:50:06 -27.617048 1.8500 BFGS: 16 15:50:06 -27.618990 2.2202 BFGS: 17 15:50:06 -27.621046 2.4529 BFGS: 18 15:50:06 -27.623196 2.5934 BFGS: 19 15:50:06 -27.625430 2.6741 BFGS: 20 15:50:07 -27.627752 2.7283 BFGS: 21 15:50:07 -27.630278 2.7518 BFGS: 22 15:50:07 -27.633110 2.7341 BFGS: 23 15:50:07 -27.636265 2.6800 BFGS: 24 15:50:07 -27.639701 2.6008 BFGS: 25 15:50:07 -27.643346 2.5091 BFGS: 26 15:50:07 -27.647097 2.4168 BFGS: 27 15:50:07 -27.650829 2.3359 BFGS: 28 15:50:07 -27.654399 2.2645 BFGS: 29 15:50:07 -27.657688 2.1694 BFGS: 30 15:50:07 -27.660613 2.0420 BFGS: 31 15:50:07 -27.662958 1.8482 BFGS: 32 15:50:07 -27.663710 1.5770 BFGS: 33 15:50:07 -27.664433 1.1764 BFGS: 34 15:50:07 -27.665182 0.1101 BFGS: 35 15:50:07 -27.665188 0.0090 BFGS: 36 15:50:07 -27.665188 0.0022 BFGS: 37 15:50:07 -27.665189 0.0005 BFGS: 38 15:50:07 -27.665189 0.0000 BFGS: 39 15:50:07 -27.665189 0.0000 BFGS: 40 15:50:07 -27.665189 0.0000 Minimization converged after 40 steps. Maximum force component: 1.0069016109880629e-30 eV/Angstrom Maximum stress component: 2.418833726446646e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333336e-09 2.50000000e-01] [9.99999997e-01 3.33333336e-09 7.50000000e-01]] cellpar = Cell([[2.552798863079578, 1.3889074462588314e-17, -1.0632360671440688e-29], [-1.276399431539789, 2.210788666178947, -2.1264898095338445e-29], [-2.7546008008073267e-29, -7.948868705474782e-29, 6.142566342242583]]) forces = [[ 4.19542338e-32 -7.26668645e-32 6.98960282e-61] [-4.19542338e-32 7.26668645e-32 -6.98960282e-61] [ 1.00690161e-30 -5.81334916e-31 -4.73206098e-33] [-9.64947377e-31 5.08668052e-31 -2.09690408e-60]] stress = [-2.41883373e-10 -2.41883373e-10 -2.02350242e-11 -4.84086611e-33 -3.73987708e-39 -8.84759990e-26] energy per atom = -6.860617634216779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0