element(s): ['C', 'N'] AFLOW prototype label: AB2_tI24_122_d_e Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.479', '0.53031332', '0.94297342', '0.43079052', '0.31107343', '0.28538343'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.94297342 0.25 0.125 ] [0.43079052 0.31107343 0.28538343]] spacegroup = 122 cell = [[6.479, 0, 0], [0, 6.479, 0], [0, 0, 3.4359]] ========================================= Step Time Energy fmax BFGS: 0 13:43:24 -112.855898 10.4310 BFGS: 1 13:43:24 -116.664422 10.6667 BFGS: 2 13:43:24 -120.608525 5.4890 BFGS: 3 13:43:24 -122.033995 5.2205 BFGS: 4 13:43:24 -123.489760 3.9737 BFGS: 5 13:43:24 -124.529076 3.7667 BFGS: 6 13:43:24 -125.329176 3.7496 BFGS: 7 13:43:25 -125.939840 3.5689 BFGS: 8 13:43:25 -126.454478 3.1854 BFGS: 9 13:43:25 -126.941130 2.9724 BFGS: 10 13:43:25 -127.349683 2.6727 BFGS: 11 13:43:25 -127.712727 2.3791 BFGS: 12 13:43:25 -128.029081 2.0901 BFGS: 13 13:43:25 -128.307437 1.7705 BFGS: 14 13:43:25 -128.531869 1.3034 BFGS: 15 13:43:25 -128.736339 0.9641 BFGS: 16 13:43:25 -128.862043 0.7192 BFGS: 17 13:43:26 -128.941036 0.5180 BFGS: 18 13:43:26 -128.985799 0.6317 BFGS: 19 13:43:26 -129.013808 0.6804 BFGS: 20 13:43:26 -129.051544 0.6899 BFGS: 21 13:43:26 -129.093223 0.6627 BFGS: 22 13:43:26 -129.127950 0.6347 BFGS: 23 13:43:26 -129.161108 0.5847 BFGS: 24 13:43:26 -129.189890 0.5289 BFGS: 25 13:43:26 -129.214665 0.4678 BFGS: 26 13:43:27 -129.235818 0.4016 BFGS: 27 13:43:27 -129.253394 0.3305 BFGS: 28 13:43:27 -129.266734 0.2538 BFGS: 29 13:43:27 -129.272904 0.2054 BFGS: 30 13:43:27 -129.275545 0.1972 BFGS: 31 13:43:27 -129.277984 0.2023 BFGS: 32 13:43:27 -129.280829 0.2073 BFGS: 33 13:43:27 -129.287501 0.2055 BFGS: 34 13:43:27 -129.292788 0.1540 BFGS: 35 13:43:28 -129.298982 0.1473 BFGS: 36 13:43:28 -129.305174 0.0148 BFGS: 37 13:43:28 -129.305267 0.0079 BFGS: 38 13:43:28 -129.305273 0.0018 BFGS: 39 13:43:28 -129.305273 0.0005 BFGS: 40 13:43:28 -129.305273 0.0003 BFGS: 41 13:43:28 -129.305273 0.0001 BFGS: 42 13:43:28 -129.305273 0.0000 BFGS: 43 13:43:28 -129.305273 0.0000 BFGS: 44 13:43:28 -129.305273 0.0000 BFGS: 45 13:43:29 -129.305273 0.0000 BFGS: 46 13:43:29 -129.305273 0.0000 BFGS: 47 13:43:29 -129.305273 0.0000 BFGS: 48 13:43:29 -129.305273 0.0000 BFGS: 49 13:43:29 -129.305273 0.0000 Minimization converged after 49 steps. Maximum force component: 5.95544685644995e-09 eV/Angstrom Maximum stress component: 1.8600796782500426e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.94035026 0.25 0.125 ] [0.05964974 0.75 0.125 ] [0.25 0.05964974 0.875 ] [0.75 0.94035026 0.875 ] [0.55964974 0.25 0.625 ] [0.44035026 0.75 0.625 ] [0.75 0.55964974 0.375 ] [0.25 0.44035026 0.375 ] [0.42637558 0.31432888 0.29689535] [0.57362442 0.68567112 0.29689535] [0.31432888 0.57362442 0.70310465] [0.68567112 0.42637558 0.70310465] [0.07362442 0.31432888 0.45310465] [0.92637558 0.68567112 0.45310465] [0.18567112 0.57362442 0.04689535] [0.81432888 0.42637558 0.04689535] [0.92637558 0.81432888 0.79689535] [0.07362442 0.18567112 0.79689535] [0.81432888 0.07362442 0.20310465] [0.18567112 0.92637558 0.20310465] [0.57362442 0.81432888 0.95310465] [0.42637558 0.18567112 0.95310465] [0.68567112 0.07362442 0.54689535] [0.31432888 0.92637558 0.54689535]] cellpar = Cell([[6.807875706656024, -1.1608668616858699e-36, 7.425772204003869e-37], [9.86616578184987e-36, 6.80787570665603, 8.989140462767146e-19], [-2.0308219650846454e-36, 4.787276202233377e-19, 3.420675955966181]]) forces = [[-3.32293164e-09 5.66266349e-46 -2.52978519e-30] [ 3.32293164e-09 2.68523350e-30 3.62807320e-46] [-2.68523350e-30 3.32293164e-09 4.41164234e-28] [-1.34261675e-30 -3.32293164e-09 -4.38086328e-28] [ 3.32293164e-09 3.69219606e-30 3.62940279e-46] [-3.32293164e-09 5.66809221e-46 1.34921877e-30] [-1.34261675e-30 3.32293164e-09 4.37074414e-28] [-8.39135468e-31 -3.32293164e-09 -4.40784766e-28] [-5.32438107e-10 5.95544686e-09 5.75785909e-09] [ 5.32438107e-10 -5.95544686e-09 5.75785909e-09] [ 5.95544686e-09 5.32438107e-10 -5.75785909e-09] [-5.95544686e-09 -5.32438107e-10 -5.75785909e-09] [ 5.32438107e-10 5.95544686e-09 -5.75785909e-09] [-5.32438107e-10 -5.95544686e-09 -5.75785909e-09] [-5.95544686e-09 5.32438107e-10 5.75785909e-09] [ 5.95544686e-09 -5.32438107e-10 5.75785909e-09] [-5.32438107e-10 5.95544686e-09 5.75785909e-09] [ 5.32438107e-10 -5.95544686e-09 5.75785909e-09] [ 5.95544686e-09 5.32438107e-10 -5.75785909e-09] [-5.95544686e-09 -5.32438107e-10 -5.75785909e-09] [ 5.32438107e-10 5.95544686e-09 -5.75785909e-09] [-5.32438107e-10 -5.95544686e-09 -5.75785909e-09] [-5.95544686e-09 5.32438107e-10 5.75785909e-09] [ 5.95544686e-09 -5.32438107e-10 5.75785909e-09]] stress = [ 1.23411813e-10 1.23411813e-10 -1.86007968e-10 -2.14702680e-27 4.23435137e-33 2.93817149e-50] energy per atom = -5.283707327486225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0