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 12:43:14 2.637084 13.876595 BFGS: 1 12:43:15 0.083022 25.675787 BFGS: 2 12:43:15 -4.453183 41.948004 BFGS: 3 12:43:15 -10.432423 45.786862 BFGS: 4 12:43:16 -15.588457 35.720369 BFGS: 5 12:43:16 -19.864551 18.511033 BFGS: 6 12:43:17 -21.793282 8.260860 BFGS: 7 12:43:17 -22.534906 5.760875 BFGS: 8 12:43:17 -22.733989 5.308179 BFGS: 9 12:43:17 -22.890573 2.813899 BFGS: 10 12:43:18 -23.009018 3.954725 BFGS: 11 12:43:18 -23.143847 3.790351 BFGS: 12 12:43:18 -23.264479 4.187369 BFGS: 13 12:43:19 -23.366682 4.691994 BFGS: 14 12:43:19 -23.491573 5.337384 BFGS: 15 12:43:19 -23.624735 6.176217 BFGS: 16 12:43:20 -23.767848 7.352611 BFGS: 17 12:43:20 -23.968025 8.633701 BFGS: 18 12:43:20 -24.239615 10.316873 BFGS: 19 12:43:21 -24.646117 12.386679 BFGS: 20 12:43:21 -25.258610 14.336367 BFGS: 21 12:43:21 -24.899882 9.097631 BFGS: 22 12:43:22 -25.250075 7.486858 BFGS: 23 12:43:22 -26.510223 7.774491 BFGS: 24 12:43:22 -26.937383 8.109326 BFGS: 25 12:43:23 -27.228260 3.698824 BFGS: 26 12:43:23 -27.423385 4.702824 BFGS: 27 12:43:23 -27.550147 4.090442 BFGS: 28 12:43:24 -27.631474 3.363734 BFGS: 29 12:43:24 -27.681845 1.683092 BFGS: 30 12:43:24 -27.701322 2.261898 BFGS: 31 12:43:24 -27.699130 4.140653 BFGS: 32 12:43:25 -27.707889 0.375459 BFGS: 33 12:43:25 -27.708268 0.143878 BFGS: 34 12:43:25 -27.708272 0.050767 BFGS: 35 12:43:26 -27.708272 0.048663 BFGS: 36 12:43:26 -27.708271 0.048659 BFGS: 37 12:43:26 -27.708271 0.048635 BFGS: 38 12:43:27 -27.708271 0.048605 BFGS: 39 12:43:27 -27.708271 0.048536 BFGS: 40 12:43:27 -27.708274 0.060951 BFGS: 41 12:43:27 -27.708283 0.132279 BFGS: 42 12:43:28 -27.708308 0.245415 BFGS: 43 12:43:28 -27.708380 0.422614 BFGS: 44 12:43:28 -27.708567 0.681489 BFGS: 45 12:43:29 -27.709000 0.997247 BFGS: 46 12:43:29 -27.709809 1.205535 BFGS: 47 12:43:29 -27.710807 1.002326 BFGS: 48 12:43:30 -27.711377 0.430514 BFGS: 49 12:43:30 -27.711495 0.092085 BFGS: 50 12:43:30 -27.711522 0.005518 BFGS: 51 12:43:30 -27.711528 0.002644 BFGS: 52 12:43:31 -27.711529 0.000388 BFGS: 53 12:43:31 -27.711529 0.000009 BFGS: 54 12:43:31 -27.711529 0.000000 BFGS: 55 12:43:32 -27.711529 0.000000 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.