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 10:42:58 -16.458173 2.805102 BFGS: 1 10:42:58 -15.632570 12.625943 BFGS: 2 10:42:59 -16.505874 0.165872 BFGS: 3 10:42:59 -16.506126 0.048400 BFGS: 4 10:42:59 -16.506244 0.048570 BFGS: 5 10:42:59 -16.506865 0.221365 BFGS: 6 10:42:59 -16.508184 0.446944 BFGS: 7 10:42:59 -16.511515 0.807362 BFGS: 8 10:42:59 -16.515078 1.024988 BFGS: 9 10:42:59 -16.519076 1.162987 BFGS: 10 10:42:59 -16.523484 1.246025 BFGS: 11 10:43:00 -16.528267 1.282462 BFGS: 12 10:43:00 -16.533404 1.272650 BFGS: 13 10:43:00 -16.538860 1.211545 BFGS: 14 10:43:00 -16.544552 1.089083 BFGS: 15 10:43:00 -16.550315 0.891450 BFGS: 16 10:43:00 -16.555308 0.649154 BFGS: 17 10:43:00 -16.559109 0.319589 BFGS: 18 10:43:00 -16.560480 0.063570 BFGS: 19 10:43:01 -16.560571 0.052353 BFGS: 20 10:43:01 -16.560924 0.155916 BFGS: 21 10:43:01 -16.561669 0.289175 BFGS: 22 10:43:01 -16.563716 0.505963 BFGS: 23 10:43:01 -16.567023 0.662857 BFGS: 24 10:43:01 -16.570352 0.716626 BFGS: 25 10:43:01 -16.573668 0.707594 BFGS: 26 10:43:02 -16.576851 0.621641 BFGS: 27 10:43:02 -16.579822 0.423835 BFGS: 28 10:43:02 -16.581845 0.154560 BFGS: 29 10:43:02 -16.582630 0.132057 BFGS: 30 10:43:02 -16.582955 0.098940 BFGS: 31 10:43:02 -16.584178 0.020990 BFGS: 32 10:43:02 -16.584709 0.085105 BFGS: 33 10:43:03 -16.584827 0.102895 BFGS: 34 10:43:03 -16.584889 0.114004 BFGS: 35 10:43:03 -16.584985 0.099820 BFGS: 36 10:43:03 -16.585133 0.112193 BFGS: 37 10:43:03 -16.585284 0.012284 BFGS: 38 10:43:03 -16.585357 0.012279 BFGS: 39 10:43:03 -16.585366 0.001151 BFGS: 40 10:43:03 -16.585367 0.000255 BFGS: 41 10:43:04 -16.585367 0.000018 BFGS: 42 10:43:04 -16.585367 0.000000 BFGS: 43 10:43:04 -16.585367 0.000000 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