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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 15:22:55 -125.994323 11.902552 BFGS: 1 15:22:55 -127.736129 7.630214 BFGS: 2 15:22:55 -129.718621 9.948081 BFGS: 3 15:22:55 -131.004398 8.265069 BFGS: 4 15:22:55 -132.398948 7.288642 BFGS: 5 15:22:55 -130.589809 9.883359 BFGS: 6 15:22:55 -133.114135 3.520146 BFGS: 7 15:22:55 -132.748636 9.336634 BFGS: 8 15:22:56 -133.222601 1.285819 BFGS: 9 15:22:56 -133.215077 2.572822 BFGS: 10 15:22:56 -133.240611 0.249686 BFGS: 11 15:22:56 -133.242355 0.311920 BFGS: 12 15:22:56 -133.248937 0.340732 BFGS: 13 15:22:56 -133.253994 0.532905 BFGS: 14 15:22:56 -133.259936 0.461366 BFGS: 15 15:22:56 -133.263260 0.186333 BFGS: 16 15:22:56 -133.264524 0.115956 BFGS: 17 15:22:56 -133.265019 0.057726 BFGS: 18 15:22:56 -133.265136 0.035052 BFGS: 19 15:22:56 -133.265197 0.023465 BFGS: 20 15:22:57 -133.265254 0.023040 BFGS: 21 15:22:57 -133.265343 0.043340 BFGS: 22 15:22:57 -133.265455 0.052906 BFGS: 23 15:22:57 -133.265536 0.033257 BFGS: 24 15:22:57 -133.265559 0.008865 BFGS: 25 15:22:57 -133.265562 0.002410 BFGS: 26 15:22:57 -133.265562 0.002227 BFGS: 27 15:22:57 -133.265563 0.002007 BFGS: 28 15:22:57 -133.265563 0.002195 BFGS: 29 15:22:57 -133.265565 0.003210 BFGS: 30 15:22:57 -133.265566 0.002716 BFGS: 31 15:22:57 -133.265566 0.001183 BFGS: 32 15:22:58 -133.265566 0.000319 BFGS: 33 15:22:58 -133.265566 0.000096 BFGS: 34 15:22:58 -133.265566 0.000030 BFGS: 35 15:22:58 -133.265566 0.000003 BFGS: 36 15:22:58 -133.265566 0.000000 BFGS: 37 15:22:58 -133.265566 0.000000 BFGS: 38 15:22:58 -133.265566 0.000000 BFGS: 39 15:22:58 -133.265566 0.000000 Minimization converged after 39 steps. Maximum force component: 2.9257723892136693e-09 eV/Angstrom Maximum stress component: 3.198558000185896e-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 = [[5.05588422e-02 0.00000000e+00 1.33645132e-01] [9.49441158e-01 4.52088761e-34 8.66354868e-01] [5.50558842e-01 5.00000000e-01 1.33645132e-01] [4.49441158e-01 5.00000000e-01 8.66354868e-01] [5.50975122e-01 0.00000000e+00 3.46059959e-01] [4.49024878e-01 7.53481268e-35 6.53940041e-01] [5.09751219e-02 5.00000000e-01 3.46059959e-01] [9.49024878e-01 5.00000000e-01 6.53940041e-01] [2.11200876e-01 0.00000000e+00 9.40983978e-01] [7.88799124e-01 6.59296109e-35 5.90160222e-02] [7.11200876e-01 5.00000000e-01 9.40983978e-01] [2.88799124e-01 5.00000000e-01 5.90160222e-02] [7.25735585e-01 3.01392507e-34 4.21284084e-01] [2.74264415e-01 7.53481268e-35 5.78715916e-01] [2.25735585e-01 5.00000000e-01 4.21284084e-01] [7.74264415e-01 5.00000000e-01 5.78715916e-01]] cellpar = Cell([[9.222008834916492, 1.1675378848293608e-19, 0.015010503127063212], [3.358376124976157e-20, 2.5560422356196564, 1.0997378785857688e-18], [0.5161157368049023, 1.7850744930960026e-18, 4.20286506105435]]) forces = [[-2.01872140e-09 1.21418934e-27 2.92577239e-09] [ 2.01872140e-09 -1.21418934e-27 -2.92577239e-09] [-2.01872140e-09 1.21418934e-27 2.92577239e-09] [ 2.01872140e-09 -1.21418934e-27 -2.92577239e-09] [-1.10987657e-09 1.08831829e-27 2.60268046e-09] [ 1.10987657e-09 -1.08831829e-27 -2.60268046e-09] [-1.10987657e-09 1.08831829e-27 2.60268046e-09] [ 1.10987657e-09 -1.08831829e-27 -2.60268046e-09] [-1.15803512e-09 -6.65082463e-28 -1.53858709e-09] [ 1.15803512e-09 6.65082463e-28 1.53858709e-09] [-1.15803512e-09 -6.65082463e-28 -1.53858709e-09] [ 1.15803512e-09 6.65082463e-28 1.53858709e-09] [-2.19171011e-09 2.76928803e-28 7.16269361e-10] [ 2.19171011e-09 -2.76928803e-28 -7.16269361e-10] [-2.19171011e-09 2.76928803e-28 7.16269361e-10] [ 2.19171011e-09 -2.76928803e-28 -7.16269361e-10]] stress = [-2.13889115e-10 -2.25483826e-10 -3.19855800e-10 1.00152976e-31 -1.97025856e-12 2.58339242e-30] energy per atom = -8.220861847962516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0