element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:29:05 -16.458173 2.8051 BFGS: 1 15:29:05 -15.632570 12.6259 BFGS: 2 15:29:05 -16.505874 0.1659 BFGS: 3 15:29:05 -16.506126 0.0484 BFGS: 4 15:29:05 -16.506244 0.0486 BFGS: 5 15:29:05 -16.506865 0.2214 BFGS: 6 15:29:05 -16.508184 0.4469 BFGS: 7 15:29:05 -16.511515 0.8074 BFGS: 8 15:29:05 -16.515078 1.0250 BFGS: 9 15:29:05 -16.519076 1.1630 BFGS: 10 15:29:05 -16.523484 1.2460 BFGS: 11 15:29:05 -16.528267 1.2825 BFGS: 12 15:29:05 -16.533404 1.2726 BFGS: 13 15:29:05 -16.538860 1.2115 BFGS: 14 15:29:05 -16.544552 1.0891 BFGS: 15 15:29:05 -16.550315 0.8915 BFGS: 16 15:29:05 -16.555308 0.6492 BFGS: 17 15:29:05 -16.559109 0.3196 BFGS: 18 15:29:05 -16.560480 0.0636 BFGS: 19 15:29:05 -16.560571 0.0524 BFGS: 20 15:29:05 -16.560924 0.1559 BFGS: 21 15:29:05 -16.561669 0.2892 BFGS: 22 15:29:05 -16.563716 0.5060 BFGS: 23 15:29:05 -16.567023 0.6629 BFGS: 24 15:29:05 -16.570352 0.7166 BFGS: 25 15:29:05 -16.573668 0.7076 BFGS: 26 15:29:05 -16.576851 0.6216 BFGS: 27 15:29:05 -16.579822 0.4238 BFGS: 28 15:29:05 -16.581845 0.1546 BFGS: 29 15:29:05 -16.582630 0.1321 BFGS: 30 15:29:05 -16.582955 0.0989 BFGS: 31 15:29:05 -16.584178 0.0210 BFGS: 32 15:29:05 -16.584709 0.0851 BFGS: 33 15:29:05 -16.584827 0.1029 BFGS: 34 15:29:05 -16.584889 0.1140 BFGS: 35 15:29:05 -16.584985 0.0998 BFGS: 36 15:29:05 -16.585133 0.1122 BFGS: 37 15:29:05 -16.585284 0.0123 BFGS: 38 15:29:05 -16.585357 0.0123 BFGS: 39 15:29:05 -16.585366 0.0012 BFGS: 40 15:29:05 -16.585367 0.0003 BFGS: 41 15:29:05 -16.585367 0.0000 BFGS: 42 15:29:06 -16.585367 0.0000 BFGS: 43 15:29:06 -16.585367 0.0000 Minimization converged after 43 steps. Maximum force component: 2.048306165409063e-09 eV/Angstrom Maximum stress component: 5.995228112384583e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.32546111] [0.66666666 0.33333334 0.82546111] [0.66666666 0.33333334 0.67453889] [0.33333333 0.66666667 0.17453889]] cellpar = Cell([[3.365856440195297, 1.4174225079760762e-16, 4.43201371075418e-38], [-1.6829282200976485, 2.914917182700583, -6.591163520427793e-36], [-2.929500847641705e-35, -1.4126874384603716e-34, 7.26459293132434]]) forces = [[ 5.80715332e-34 -2.57304955e-34 2.04830617e-09] [-4.32160247e-34 -3.98317943e-44 2.04830617e-09] [-1.08040062e-34 1.87130876e-34 -2.04830617e-09] [ 4.32160247e-34 3.98317943e-44 -2.04830617e-09]] stress = [-1.59579801e-11 -1.59579801e-11 -5.99522811e-11 -3.10442865e-32 -1.07540563e-32 7.81042143e-28] energy per atom = -4.058243362262253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0