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 16:13:41 -112.855898 10.431004 BFGS: 1 16:13:41 -116.664422 10.666663 BFGS: 2 16:13:41 -120.608525 5.489044 BFGS: 3 16:13:42 -122.033995 5.220471 BFGS: 4 16:13:42 -123.489760 3.973731 BFGS: 5 16:13:43 -124.529076 3.766745 BFGS: 6 16:13:43 -125.329176 3.749572 BFGS: 7 16:13:44 -125.939840 3.568874 BFGS: 8 16:13:44 -126.454478 3.185382 BFGS: 9 16:13:45 -126.941130 2.972398 BFGS: 10 16:13:45 -127.349683 2.672664 BFGS: 11 16:13:46 -127.712727 2.379079 BFGS: 12 16:13:46 -128.029081 2.090099 BFGS: 13 16:13:47 -128.307437 1.770481 BFGS: 14 16:13:47 -128.531869 1.303420 BFGS: 15 16:13:48 -128.736339 0.964062 BFGS: 16 16:13:48 -128.862043 0.719155 BFGS: 17 16:13:48 -128.941036 0.517979 BFGS: 18 16:13:49 -128.985799 0.631742 BFGS: 19 16:13:49 -129.013808 0.680442 BFGS: 20 16:13:50 -129.051544 0.689899 BFGS: 21 16:13:50 -129.093223 0.662658 BFGS: 22 16:13:51 -129.127950 0.634736 BFGS: 23 16:13:51 -129.161108 0.584708 BFGS: 24 16:13:51 -129.189890 0.528884 BFGS: 25 16:13:52 -129.214665 0.467771 BFGS: 26 16:13:52 -129.235818 0.401632 BFGS: 27 16:13:52 -129.253394 0.330501 BFGS: 28 16:13:53 -129.266734 0.253807 BFGS: 29 16:13:53 -129.272904 0.205421 BFGS: 30 16:13:53 -129.275545 0.197242 BFGS: 31 16:13:54 -129.277984 0.202279 BFGS: 32 16:13:54 -129.280829 0.207333 BFGS: 33 16:13:54 -129.287501 0.205473 BFGS: 34 16:13:55 -129.292788 0.153988 BFGS: 35 16:13:55 -129.298982 0.147257 BFGS: 36 16:13:56 -129.305174 0.014849 BFGS: 37 16:13:56 -129.305267 0.007882 BFGS: 38 16:13:57 -129.305273 0.001763 BFGS: 39 16:13:57 -129.305273 0.000500 BFGS: 40 16:13:57 -129.305273 0.000261 BFGS: 41 16:13:57 -129.305273 0.000103 BFGS: 42 16:13:57 -129.305273 0.000022 BFGS: 43 16:13:57 -129.305273 0.000001 BFGS: 44 16:13:57 -129.305273 0.000000 BFGS: 45 16:13:57 -129.305273 0.000000 BFGS: 46 16:13:57 -129.305273 0.000000 BFGS: 47 16:13:58 -129.305273 0.000000 BFGS: 48 16:13:58 -129.305273 0.000000 BFGS: 49 16:13:58 -129.305273 0.000000 Minimization converged after 49 steps. Maximum force component: 5.955509580314724e-09 eV/Angstrom Maximum stress component: 1.860039443402042e-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([[6.807875706656031, 2.8890421091125694e-36, -5.282020237810265e-38], [-8.485324527256583e-36, 6.807875706656031, 2.1095030476935742e-18], [6.2820149175043e-37, 1.1379391969973843e-18, 3.4206759559661837]]) forces = [[-3.32290855e-09 -4.02785024e-30 -1.85517580e-30] [ 3.32290855e-09 4.02785024e-30 -1.01191407e-30] [ 3.02088768e-30 3.32290855e-09 1.02812574e-27] [-2.68523350e-30 -3.32290855e-09 -1.03267935e-27] [ 3.32290855e-09 2.68523350e-30 -2.02382815e-30] [-3.32290855e-09 2.18175222e-30 -2.02382815e-30] [-2.68523350e-30 3.32290855e-09 1.03234205e-27] [-2.01392512e-30 -3.32290855e-09 -1.02829439e-27] [-5.32427281e-10 5.95550958e-09 5.75795259e-09] [ 5.32427281e-10 -5.95550958e-09 5.75795259e-09] [ 5.95550958e-09 5.32427281e-10 -5.75795259e-09] [-5.95550958e-09 -5.32427281e-10 -5.75795259e-09] [ 5.32427281e-10 5.95550958e-09 -5.75795259e-09] [-5.32427281e-10 -5.95550958e-09 -5.75795259e-09] [-5.95550958e-09 5.32427281e-10 5.75795259e-09] [ 5.95550958e-09 -5.32427281e-10 5.75795259e-09] [-5.32427281e-10 5.95550958e-09 5.75795259e-09] [ 5.32427281e-10 -5.95550958e-09 5.75795259e-09] [ 5.95550958e-09 5.32427281e-10 -5.75795259e-09] [-5.95550958e-09 -5.32427281e-10 -5.75795259e-09] [ 5.32427281e-10 5.95550958e-09 -5.75795259e-09] [-5.32427281e-10 -5.95550958e-09 -5.75795259e-09] [-5.95550958e-09 5.32427281e-10 5.75795259e-09] [ 5.95550958e-09 -5.32427281e-10 5.75795259e-09]] stress = [ 1.23416274e-10 1.23416274e-10 -1.86003944e-10 2.05542759e-27 -3.12892162e-47 -4.65717476e-63] energy per atom = -5.28370732748623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0