element(s): ['C', 'N'] AFLOW prototype label: AB2_hP6_164_c_2d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.363', '4.5256877', '0.073825071', '0.46689141', '0.87828925'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0. 0. 0.07382507] [0.33333333 0.66666667 0.53310859] [0.33333333 0.66666667 0.12171075]] spacegroup = 164 cell = [[2.363, 0, 0], [-1.1815, 2.0464180291426, 0], [0, 0, 10.6942]] ========================================= Step Time Energy fmax BFGS: 0 13:16:42 -22.833334 16.129345 BFGS: 1 13:16:42 -25.960871 13.461861 BFGS: 2 13:16:42 -28.667826 10.324212 BFGS: 3 13:16:42 -29.654325 5.709958 BFGS: 4 13:16:43 -30.701825 5.023204 BFGS: 5 13:16:43 -31.350889 3.493417 BFGS: 6 13:16:43 -31.821373 3.281012 BFGS: 7 13:16:43 -32.141531 2.576480 BFGS: 8 13:16:43 -32.371393 1.293825 BFGS: 9 13:16:43 -32.482068 0.585864 BFGS: 10 13:16:43 -32.496354 0.517390 BFGS: 11 13:16:43 -32.497640 0.763858 BFGS: 12 13:16:43 -32.498889 0.142768 BFGS: 13 13:16:43 -32.499428 0.158687 BFGS: 14 13:16:43 -32.499687 0.131741 BFGS: 15 13:16:43 -32.499962 0.092174 BFGS: 16 13:16:43 -32.500579 0.168293 BFGS: 17 13:16:43 -32.502133 0.283733 BFGS: 18 13:16:43 -32.504851 0.392482 BFGS: 19 13:16:43 -32.507739 0.455819 BFGS: 20 13:16:43 -32.510745 0.492176 BFGS: 21 13:16:44 -32.513821 0.669786 BFGS: 22 13:16:44 -32.517035 0.917520 BFGS: 23 13:16:44 -32.520624 1.155234 BFGS: 24 13:16:44 -32.524984 1.340621 BFGS: 25 13:16:44 -32.530509 1.423164 BFGS: 26 13:16:44 -32.537145 1.383865 BFGS: 27 13:16:44 -32.544073 1.281836 BFGS: 28 13:16:44 -32.550969 1.199649 BFGS: 29 13:16:44 -32.556883 1.228039 BFGS: 30 13:16:44 -32.562718 0.914050 BFGS: 31 13:16:44 -32.565379 1.573392 BFGS: 32 13:16:44 -32.569671 1.188205 BFGS: 33 13:16:44 -32.573546 1.239825 BFGS: 34 13:16:45 -32.578655 0.972017 BFGS: 35 13:16:45 -32.582951 0.989571 BFGS: 36 13:16:45 -32.588421 0.348040 BFGS: 37 13:16:45 -32.590059 0.709745 BFGS: 38 13:16:45 -32.591348 0.090895 BFGS: 39 13:16:45 -32.591545 0.075456 BFGS: 40 13:16:45 -32.591679 0.011280 BFGS: 41 13:16:45 -32.591692 0.015059 BFGS: 42 13:16:45 -32.591692 0.007726 BFGS: 43 13:16:45 -32.591691 0.000683 BFGS: 44 13:16:45 -32.591691 0.000111 BFGS: 45 13:16:45 -32.591691 0.000100 BFGS: 46 13:16:45 -32.591691 0.000025 BFGS: 47 13:16:45 -32.591691 0.000001 BFGS: 48 13:16:45 -32.591691 0.000000 BFGS: 49 13:16:45 -32.591691 0.000000 Minimization converged after 49 steps. Maximum force component: 3.928237373086886e-09 eV/Angstrom Maximum stress component: 3.388711801901054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 9.22234578e-02] [1.05679417e-34 0.00000000e+00 9.07776542e-01] [3.33333333e-01 6.66666667e-01 5.16025580e-01] [6.66666667e-01 3.33333333e-01 4.83974420e-01] [3.33333333e-01 6.66666667e-01 1.32620699e-01] [6.66666667e-01 3.33333333e-01 8.67379301e-01]] cellpar = Cell([[2.5457408687018037, -2.2048347712689045e-17, 1.9885567819411743e-23], [-1.2728704343509019, 2.204676263748027, 3.9771135638825885e-23], [6.833177050932397e-23, 1.9725683048879103e-22, 8.57819016083898]]) forces = [[-9.72826342e-31 6.70058073e-31 3.92823737e-09] [ 6.38120435e-31 -6.70058073e-31 -3.92823737e-09] [ 1.00211695e-30 -1.74495865e-30 -2.51171967e-10] [-3.32705133e-31 5.85503377e-31 2.51171967e-10] [-9.81088577e-31 6.46207057e-31 2.89101827e-09] [ 1.48314744e-30 -9.36070876e-31 -2.89101827e-09]] stress = [-3.38871180e-10 -3.38871180e-10 -2.72166479e-10 8.92367429e-31 3.09727204e-31 5.37503485e-26] energy per atom = -5.327936099161139 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0