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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:41:02 -112.855898 10.431004 BFGS: 1 15:41:02 -116.664422 10.666663 BFGS: 2 15:41:02 -120.608525 5.489044 BFGS: 3 15:41:02 -122.033995 5.220471 BFGS: 4 15:41:03 -123.489760 3.973731 BFGS: 5 15:41:03 -124.529076 3.766745 BFGS: 6 15:41:03 -125.329176 3.749572 BFGS: 7 15:41:03 -125.939840 3.568874 BFGS: 8 15:41:03 -126.454478 3.185382 BFGS: 9 15:41:03 -126.941130 2.972398 BFGS: 10 15:41:03 -127.349683 2.672664 BFGS: 11 15:41:03 -127.712727 2.379079 BFGS: 12 15:41:04 -128.029081 2.090099 BFGS: 13 15:41:04 -128.307437 1.770481 BFGS: 14 15:41:04 -128.531869 1.303420 BFGS: 15 15:41:04 -128.736339 0.964062 BFGS: 16 15:41:04 -128.862043 0.719155 BFGS: 17 15:41:04 -128.941036 0.517979 BFGS: 18 15:41:04 -128.985799 0.631742 BFGS: 19 15:41:04 -129.013808 0.680442 BFGS: 20 15:41:05 -129.051544 0.689899 BFGS: 21 15:41:05 -129.093223 0.662658 BFGS: 22 15:41:05 -129.127950 0.634736 BFGS: 23 15:41:05 -129.161108 0.584708 BFGS: 24 15:41:05 -129.189890 0.528884 BFGS: 25 15:41:05 -129.214665 0.467771 BFGS: 26 15:41:05 -129.235818 0.401632 BFGS: 27 15:41:05 -129.253394 0.330501 BFGS: 28 15:41:05 -129.266734 0.253807 BFGS: 29 15:41:05 -129.272904 0.205421 BFGS: 30 15:41:06 -129.275545 0.197242 BFGS: 31 15:41:06 -129.277984 0.202279 BFGS: 32 15:41:06 -129.280829 0.207333 BFGS: 33 15:41:06 -129.287501 0.205473 BFGS: 34 15:41:06 -129.292788 0.153988 BFGS: 35 15:41:07 -129.298982 0.147257 BFGS: 36 15:41:07 -129.305174 0.014849 BFGS: 37 15:41:07 -129.305267 0.007882 BFGS: 38 15:41:07 -129.305273 0.001763 BFGS: 39 15:41:07 -129.305273 0.000500 BFGS: 40 15:41:08 -129.305273 0.000261 BFGS: 41 15:41:08 -129.305273 0.000103 BFGS: 42 15:41:08 -129.305273 0.000022 BFGS: 43 15:41:08 -129.305273 0.000001 BFGS: 44 15:41:08 -129.305273 0.000000 BFGS: 45 15:41:08 -129.305273 0.000000 BFGS: 46 15:41:08 -129.305273 0.000000 BFGS: 47 15:41:08 -129.305273 0.000000 BFGS: 48 15:41:08 -129.305273 0.000000 BFGS: 49 15:41:08 -129.305273 0.000000 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