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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 16:23:43 -125.994323 11.902552 BFGS: 1 16:23:44 -127.736129 7.630214 BFGS: 2 16:23:44 -129.718621 9.948081 BFGS: 3 16:23:45 -131.004398 8.265069 BFGS: 4 16:23:45 -132.398948 7.288642 BFGS: 5 16:23:45 -130.589809 9.883359 BFGS: 6 16:23:45 -133.114135 3.520146 BFGS: 7 16:23:46 -132.748636 9.336634 BFGS: 8 16:23:46 -133.222601 1.285819 BFGS: 9 16:23:47 -133.215077 2.572822 BFGS: 10 16:23:47 -133.240611 0.249686 BFGS: 11 16:23:48 -133.242355 0.311920 BFGS: 12 16:23:48 -133.248937 0.340732 BFGS: 13 16:23:48 -133.253994 0.532905 BFGS: 14 16:23:49 -133.259936 0.461366 BFGS: 15 16:23:49 -133.263260 0.186333 BFGS: 16 16:23:49 -133.264524 0.115956 BFGS: 17 16:23:50 -133.265019 0.057726 BFGS: 18 16:23:50 -133.265136 0.035052 BFGS: 19 16:23:50 -133.265197 0.023465 BFGS: 20 16:23:51 -133.265254 0.023040 BFGS: 21 16:23:51 -133.265343 0.043340 BFGS: 22 16:23:51 -133.265455 0.052906 BFGS: 23 16:23:52 -133.265536 0.033257 BFGS: 24 16:23:52 -133.265559 0.008865 BFGS: 25 16:23:52 -133.265562 0.002410 BFGS: 26 16:23:52 -133.265562 0.002227 BFGS: 27 16:23:53 -133.265563 0.002007 BFGS: 28 16:23:53 -133.265563 0.002195 BFGS: 29 16:23:53 -133.265565 0.003210 BFGS: 30 16:23:54 -133.265566 0.002716 BFGS: 31 16:23:55 -133.265566 0.001183 BFGS: 32 16:23:55 -133.265566 0.000319 BFGS: 33 16:23:55 -133.265566 0.000096 BFGS: 34 16:23:55 -133.265566 0.000030 BFGS: 35 16:23:56 -133.265566 0.000003 BFGS: 36 16:23:56 -133.265566 0.000000 BFGS: 37 16:23:56 -133.265566 0.000000 BFGS: 38 16:23:57 -133.265566 0.000000 BFGS: 39 16:23:57 -133.265566 0.000000 Minimization converged after 39 steps. Maximum force component: 2.927474195124493e-09 eV/Angstrom Maximum stress component: 3.2006587352510723e-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 1.13022190e-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 9.88944164e-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 4.70925792e-35 9.40983978e-01] [7.88799124e-01 0.00000000e+00 5.90160222e-02] [7.11200876e-01 5.00000000e-01 9.40983978e-01] [2.88799124e-01 5.00000000e-01 5.90160222e-02] [7.25735585e-01 2.59009186e-35 4.21284084e-01] [2.74264415e-01 0.00000000e+00 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, -1.1827679558816992e-19, 0.015010503127065578], [-3.2092225267187045e-20, 2.556042235619656, -4.321656841772628e-20], [0.5161157368048992, -8.079144832930998e-20, 4.202865061054349]]) forces = [[-2.01852359e-09 -2.58437244e-29 2.92747420e-09] [ 2.01852359e-09 2.58437244e-29 -2.92747420e-09] [-2.01852359e-09 -2.58437244e-29 2.92747420e-09] [ 2.01852359e-09 2.58437244e-29 -2.92747420e-09] [-1.10954325e-09 -3.17777892e-29 2.60467208e-09] [ 1.10954325e-09 3.17777892e-29 -2.60467208e-09] [-1.10954325e-09 -3.17777892e-29 2.60467208e-09] [ 1.10954325e-09 3.17777892e-29 -2.60467208e-09] [-1.15809425e-09 4.20115325e-29 -1.54047476e-09] [ 1.15809425e-09 -4.20115325e-29 1.54047476e-09] [-1.15809425e-09 4.20115325e-29 -1.54047476e-09] [ 1.15809425e-09 -4.20115325e-29 1.54047476e-09] [-2.19129678e-09 1.53747609e-29 7.17601610e-10] [ 2.19129678e-09 -1.53747609e-29 -7.17601610e-10] [-2.19129678e-09 1.53747609e-29 7.17601610e-10] [ 2.19129678e-09 -1.53747609e-29 -7.17601610e-10]] stress = [-2.14105857e-10 -2.25683083e-10 -3.20065874e-10 -9.57239217e-32 -1.96781686e-12 -2.47118666e-30] energy per atom = -8.220861847962519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0