element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5546', '1.6540359', '0.00022218536', '0.37477781'] 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 0.50022219] [0.33333333 0.66666667 0.87477781]] spacegroup = 186 cell = [[2.5546, 0, 0], [-1.2773, 2.2123484965077, 0], [0, 0, 4.2254]] ========================================= Step Time Energy fmax BFGS: 0 15:40:16 2.637084 13.8766 BFGS: 1 15:40:16 0.083022 25.6758 BFGS: 2 15:40:17 -4.453183 41.9480 BFGS: 3 15:40:17 -10.432423 45.7869 BFGS: 4 15:40:17 -15.588457 35.7204 BFGS: 5 15:40:17 -19.864551 18.5110 BFGS: 6 15:40:17 -21.793282 8.2609 BFGS: 7 15:40:17 -22.534906 5.7609 BFGS: 8 15:40:17 -22.733989 5.3082 BFGS: 9 15:40:17 -22.890573 2.8139 BFGS: 10 15:40:17 -23.009018 3.9547 BFGS: 11 15:40:17 -23.143847 3.7904 BFGS: 12 15:40:17 -23.264479 4.1874 BFGS: 13 15:40:17 -23.366682 4.6920 BFGS: 14 15:40:17 -23.491573 5.3374 BFGS: 15 15:40:17 -23.624735 6.1762 BFGS: 16 15:40:17 -23.767848 7.3526 BFGS: 17 15:40:17 -23.968025 8.6337 BFGS: 18 15:40:17 -24.239615 10.3169 BFGS: 19 15:40:17 -24.646117 12.3867 BFGS: 20 15:40:17 -25.258610 14.3364 BFGS: 21 15:40:17 -24.899882 9.0976 BFGS: 22 15:40:18 -25.250075 7.4869 BFGS: 23 15:40:18 -26.510223 7.7745 BFGS: 24 15:40:18 -26.937383 8.1093 BFGS: 25 15:40:18 -27.228260 3.6988 BFGS: 26 15:40:18 -27.423385 4.7028 BFGS: 27 15:40:18 -27.550147 4.0904 BFGS: 28 15:40:18 -27.631474 3.3637 BFGS: 29 15:40:18 -27.681845 1.6831 BFGS: 30 15:40:18 -27.701322 2.2619 BFGS: 31 15:40:18 -27.699130 4.1407 BFGS: 32 15:40:18 -27.707889 0.3755 BFGS: 33 15:40:18 -27.708268 0.1439 BFGS: 34 15:40:18 -27.708272 0.0508 BFGS: 35 15:40:18 -27.708272 0.0487 BFGS: 36 15:40:18 -27.708271 0.0487 BFGS: 37 15:40:18 -27.708271 0.0486 BFGS: 38 15:40:18 -27.708271 0.0486 BFGS: 39 15:40:18 -27.708271 0.0485 BFGS: 40 15:40:18 -27.708274 0.0610 BFGS: 41 15:40:18 -27.708283 0.1323 BFGS: 42 15:40:19 -27.708308 0.2454 BFGS: 43 15:40:19 -27.708380 0.4226 BFGS: 44 15:40:19 -27.708567 0.6815 BFGS: 45 15:40:19 -27.709000 0.9972 BFGS: 46 15:40:19 -27.709809 1.2055 BFGS: 47 15:40:19 -27.710807 1.0023 BFGS: 48 15:40:19 -27.711377 0.4305 BFGS: 49 15:40:19 -27.711495 0.0921 BFGS: 50 15:40:19 -27.711522 0.0055 BFGS: 51 15:40:19 -27.711528 0.0026 BFGS: 52 15:40:19 -27.711529 0.0004 BFGS: 53 15:40:19 -27.711529 0.0000 BFGS: 54 15:40:19 -27.711529 0.0000 BFGS: 55 15:40:19 -27.711529 0.0000 Minimization converged after 55 steps. Maximum force component: 6.355193091564132e-11 eV/Angstrom Maximum stress component: 1.7797919656019666e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.33333333 0.66666667 0.4375 ] [0.66666666 0.33333334 0.9375 ] [0.33333333 0.66666667 0.9375 ] [0.66666666 0.33333334 0.4375 ]] cellpar = Cell([[2.552767090892744, -8.895238159628092e-18, -1.9780677568545475e-33], [-1.276383545446372, 2.210761150658016, -3.821712330116949e-33], [-3.8376209864532626e-34, -1.340982754691388e-32, 5.865734270190514]]) forces = [[-4.15784644e-45 -1.45287937e-43 6.35519309e-11] [-4.15784644e-45 -1.45287937e-43 6.35519309e-11] [ 4.15781117e-45 1.45286705e-43 -6.35513917e-11] [ 4.15781117e-45 1.45286705e-43 -6.35513917e-11]] stress = [ 1.77979197e-10 1.77979197e-10 -6.24203237e-12 4.91902423e-43 4.09641320e-44 4.00320410e-26] energy per atom = -6.8722026991311544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.