element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 09:37:13 -125.605637 11.782669 BFGS: 1 09:37:13 -127.479509 8.080286 BFGS: 2 09:37:13 -129.291582 9.987298 BFGS: 3 09:37:13 -130.751219 8.153519 BFGS: 4 09:37:13 -132.135617 7.544226 BFGS: 5 09:37:13 -130.513954 10.578936 BFGS: 6 09:37:13 -132.667193 3.674557 BFGS: 7 09:37:14 -132.549248 7.531711 BFGS: 8 09:37:14 -132.811456 2.743651 BFGS: 9 09:37:14 -132.811193 3.602481 BFGS: 10 09:37:14 -132.869025 0.662353 BFGS: 11 09:37:14 -132.871936 0.393767 BFGS: 12 09:37:14 -132.876390 0.308002 BFGS: 13 09:37:14 -132.880876 0.515557 BFGS: 14 09:37:15 -132.888343 0.635479 BFGS: 15 09:37:15 -132.895119 0.491053 BFGS: 16 09:37:15 -132.899737 0.278561 BFGS: 17 09:37:15 -132.901905 0.147347 BFGS: 18 09:37:16 -132.902740 0.078131 BFGS: 19 09:37:16 -132.903127 0.058014 BFGS: 20 09:37:16 -132.903291 0.034763 BFGS: 21 09:37:17 -132.903385 0.044425 BFGS: 22 09:37:17 -132.903539 0.059257 BFGS: 23 09:37:17 -132.903762 0.063731 BFGS: 24 09:37:18 -132.903970 0.041475 BFGS: 25 09:37:18 -132.904060 0.017746 BFGS: 26 09:37:18 -132.904077 0.005750 BFGS: 27 09:37:19 -132.904079 0.006360 BFGS: 28 09:37:19 -132.904081 0.005416 BFGS: 29 09:37:19 -132.904083 0.005013 BFGS: 30 09:37:19 -132.904087 0.008466 BFGS: 31 09:37:20 -132.904092 0.011664 BFGS: 32 09:37:20 -132.904096 0.008271 BFGS: 33 09:37:20 -132.904098 0.002868 BFGS: 34 09:37:21 -132.904098 0.000330 BFGS: 35 09:37:21 -132.904098 0.000035 BFGS: 36 09:37:21 -132.904098 0.000005 BFGS: 37 09:37:21 -132.904098 0.000002 BFGS: 38 09:37:21 -132.904098 0.000001 BFGS: 39 09:37:21 -132.904098 0.000000 BFGS: 40 09:37:21 -132.904098 0.000000 Minimization converged after 40 steps. Maximum force component: 5.214478661139939e-09 eV/Angstrom Maximum stress component: 3.6295606742279863e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.11845830e-02 7.51527383e-35 1.33470990e-01] [9.48815417e-01 0.00000000e+00 8.66529010e-01] [5.51184583e-01 5.00000000e-01 1.33470990e-01] [4.48815417e-01 5.00000000e-01 8.66529010e-01] [5.52204064e-01 0.00000000e+00 3.46687135e-01] [4.47795936e-01 0.00000000e+00 6.53312865e-01] [5.22040640e-02 5.00000000e-01 3.46687135e-01] [9.47795936e-01 5.00000000e-01 6.53312865e-01] [2.11123671e-01 0.00000000e+00 9.41052781e-01] [7.88876329e-01 4.69704615e-35 5.89472190e-02] [7.11123671e-01 5.00000000e-01 9.41052781e-01] [2.88876329e-01 5.00000000e-01 5.89472190e-02] [7.25015466e-01 0.00000000e+00 4.21161201e-01] [2.74984534e-01 0.00000000e+00 5.78838799e-01] [2.25015466e-01 5.00000000e-01 4.21161201e-01] [7.74984534e-01 5.00000000e-01 5.78838799e-01]] cellpar = Cell([[9.196631947192266, -1.263823624974174e-18, -0.0018579398196940599], [-3.378249033965422e-19, 2.56268765031435, 1.780234868052868e-18], [0.5072294377708952, 2.822235577122188e-18, 4.205213428039409]]) forces = [[ 1.62774732e-10 1.87217238e-27 2.75491493e-09] [-1.62774732e-10 -1.87217238e-27 -2.75491493e-09] [ 1.62774732e-10 1.87217238e-27 2.75491493e-09] [-1.62774732e-10 -1.87217238e-27 -2.75491493e-09] [-2.15379631e-09 3.88160893e-27 5.21447866e-09] [ 2.15379631e-09 -3.88160893e-27 -5.21447866e-09] [-2.15379631e-09 3.88160893e-27 5.21447866e-09] [ 2.15379631e-09 -3.88160893e-27 -5.21447866e-09] [-2.35594813e-10 -1.00723075e-27 -1.51169691e-09] [ 2.35594813e-10 1.00723075e-27 1.51169691e-09] [-2.35594813e-10 -1.00723075e-27 -1.51169691e-09] [ 2.35594813e-10 1.00723075e-27 1.51169691e-09] [-9.16448242e-10 -4.15308271e-28 -7.86872011e-10] [ 9.16448242e-10 4.15308271e-28 7.86872011e-10] [-9.16448242e-10 -4.15308271e-28 -7.86872011e-10] [ 9.16448242e-10 4.15308271e-28 7.86872011e-10]] stress = [ 1.80698061e-10 1.82098264e-10 3.62956067e-10 -7.03112334e-30 -5.86822467e-11 2.18635561e-29] energy per atom = -8.19827007766345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0