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_AnGoddard_2015_BC__SM_389039364091_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 16:15:21 -129.079656 9.7087 BFGS: 1 16:15:21 -130.863654 7.8094 BFGS: 2 16:15:21 -131.923080 5.4841 BFGS: 3 16:15:21 -133.087462 6.6978 BFGS: 4 16:15:21 -133.821750 7.0201 BFGS: 5 16:15:21 -134.811905 5.5513 BFGS: 6 16:15:21 -134.927160 6.0054 BFGS: 7 16:15:21 -135.160216 3.0242 BFGS: 8 16:15:21 -135.109902 3.7315 BFGS: 9 16:15:21 -135.422692 1.1616 BFGS: 10 16:15:22 -135.465412 1.2921 BFGS: 11 16:15:22 -135.482744 0.4358 BFGS: 12 16:15:22 -135.493449 0.5140 BFGS: 13 16:15:22 -135.501021 0.3391 BFGS: 14 16:15:22 -135.503398 0.2704 BFGS: 15 16:15:22 -135.506585 0.3432 BFGS: 16 16:15:22 -135.512016 0.3989 BFGS: 17 16:15:22 -135.517949 0.2831 BFGS: 18 16:15:23 -135.524988 0.2615 BFGS: 19 16:15:23 -135.530968 0.1979 BFGS: 20 16:15:23 -135.534391 0.1831 BFGS: 21 16:15:23 -135.535907 0.1559 BFGS: 22 16:15:23 -135.536854 0.1300 BFGS: 23 16:15:23 -135.537414 0.0817 BFGS: 24 16:15:23 -135.537881 0.0574 BFGS: 25 16:15:23 -135.538167 0.0646 BFGS: 26 16:15:23 -135.538318 0.0572 BFGS: 27 16:15:24 -135.538466 0.0462 BFGS: 28 16:15:24 -135.538611 0.0203 BFGS: 29 16:15:24 -135.538662 0.0300 BFGS: 30 16:15:24 -135.538683 0.0262 BFGS: 31 16:15:24 -135.538710 0.0239 BFGS: 32 16:15:24 -135.538764 0.0232 BFGS: 33 16:15:24 -135.538831 0.0168 BFGS: 34 16:15:24 -135.538875 0.0077 BFGS: 35 16:15:24 -135.538886 0.0031 BFGS: 36 16:15:24 -135.538887 0.0026 BFGS: 37 16:15:24 -135.538887 0.0026 BFGS: 38 16:15:25 -135.538888 0.0024 BFGS: 39 16:15:25 -135.538889 0.0021 BFGS: 40 16:15:25 -135.538891 0.0023 BFGS: 41 16:15:25 -135.538892 0.0015 BFGS: 42 16:15:25 -135.538893 0.0004 BFGS: 43 16:15:25 -135.538893 0.0001 BFGS: 44 16:15:25 -135.538893 0.0000 BFGS: 45 16:15:25 -135.538893 0.0000 BFGS: 46 16:15:25 -135.538893 0.0000 BFGS: 47 16:15:25 -135.538893 0.0000 BFGS: 48 16:15:25 -135.538893 0.0000 BFGS: 49 16:15:26 -135.538893 0.0000 Minimization converged after 49 steps. Maximum force component: 7.974488563952458e-09 eV/Angstrom Maximum stress component: 1.1618246114844003e-09 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 = [[4.80039341e-02 0.00000000e+00 1.35365828e-01] [9.51996066e-01 0.00000000e+00 8.64634172e-01] [5.48003934e-01 5.00000000e-01 1.35365828e-01] [4.51996066e-01 5.00000000e-01 8.64634172e-01] [5.48170641e-01 0.00000000e+00 3.42435558e-01] [4.51829359e-01 0.00000000e+00 6.57564442e-01] [4.81706409e-02 5.00000000e-01 3.42435558e-01] [9.51829359e-01 5.00000000e-01 6.57564442e-01] [2.12575555e-01 0.00000000e+00 9.39187577e-01] [7.87424445e-01 0.00000000e+00 6.08124229e-02] [7.12575555e-01 5.00000000e-01 9.39187577e-01] [2.87424445e-01 5.00000000e-01 6.08124229e-02] [7.27205583e-01 0.00000000e+00 4.19390573e-01] [2.72794417e-01 3.02779664e-34 5.80609427e-01] [2.27205583e-01 5.00000000e-01 4.19390573e-01] [7.72794417e-01 5.00000000e-01 5.80609427e-01]] cellpar = Cell([[9.475753310769685, -2.1194807607608046e-19, 0.02537623756322518], [-5.2791604824332265e-20, 2.5443319645752056, -1.9644272587208376e-18], [0.5346141501817452, -3.264914485862931e-18, 4.1980817505578365]]) forces = [[ 4.54586962e-09 -5.95651297e-27 7.56551423e-09] [-4.54586962e-09 5.95645025e-27 -7.56551423e-09] [ 4.54586962e-09 -5.95651297e-27 7.56551423e-09] [-4.54586962e-09 5.95651297e-27 -7.56551423e-09] [-1.22278868e-09 -5.95335783e-27 7.71245718e-09] [ 1.22278868e-09 5.95335783e-27 -7.71245718e-09] [-1.22278868e-09 -5.95335783e-27 7.71245718e-09] [ 1.22278868e-09 5.95335783e-27 -7.71245718e-09] [-6.35724231e-10 -2.96863568e-27 3.84648889e-09] [ 6.35724231e-10 2.96863568e-27 -3.84648889e-09] [-6.35724231e-10 -2.96863568e-27 3.84648889e-09] [ 6.35724231e-10 2.96863568e-27 -3.84648889e-09] [-1.34411581e-10 -6.17855158e-27 7.97448856e-09] [ 1.34411581e-10 6.17855158e-27 -7.97448856e-09] [-1.34411581e-10 -6.17855158e-27 7.97448856e-09] [ 1.34411581e-10 6.17855158e-27 -7.97448856e-09]] stress = [-9.61644666e-10 -1.13716038e-09 -1.16182461e-09 -2.52499195e-25 7.73591449e-11 -1.82298809e-29] energy per atom = -8.296434599883831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0