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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 14:16:35 -22.833334 16.129345 BFGS: 1 14:16:35 -25.960871 13.461861 BFGS: 2 14:16:36 -28.667826 10.324212 BFGS: 3 14:16:36 -29.654325 5.709958 BFGS: 4 14:16:36 -30.701825 5.023204 BFGS: 5 14:16:37 -31.350889 3.493417 BFGS: 6 14:16:37 -31.821373 3.281012 BFGS: 7 14:16:37 -32.141531 2.576480 BFGS: 8 14:16:38 -32.371393 1.293825 BFGS: 9 14:16:38 -32.482068 0.585864 BFGS: 10 14:16:38 -32.496354 0.517390 BFGS: 11 14:16:38 -32.497640 0.763858 BFGS: 12 14:16:39 -32.498889 0.142768 BFGS: 13 14:16:39 -32.499428 0.158687 BFGS: 14 14:16:39 -32.499687 0.131741 BFGS: 15 14:16:39 -32.499962 0.092174 BFGS: 16 14:16:39 -32.500579 0.168293 BFGS: 17 14:16:40 -32.502133 0.283733 BFGS: 18 14:16:40 -32.504851 0.392482 BFGS: 19 14:16:40 -32.507739 0.455819 BFGS: 20 14:16:41 -32.510745 0.492176 BFGS: 21 14:16:41 -32.513821 0.669786 BFGS: 22 14:16:41 -32.517035 0.917520 BFGS: 23 14:16:41 -32.520624 1.155234 BFGS: 24 14:16:41 -32.524984 1.340621 BFGS: 25 14:16:42 -32.530509 1.423164 BFGS: 26 14:16:42 -32.537145 1.383865 BFGS: 27 14:16:42 -32.544073 1.281836 BFGS: 28 14:16:42 -32.550969 1.199649 BFGS: 29 14:16:42 -32.556883 1.228039 BFGS: 30 14:16:42 -32.562718 0.914050 BFGS: 31 14:16:42 -32.565379 1.573392 BFGS: 32 14:16:42 -32.569671 1.188205 BFGS: 33 14:16:43 -32.573546 1.239825 BFGS: 34 14:16:43 -32.578655 0.972017 BFGS: 35 14:16:43 -32.582951 0.989571 BFGS: 36 14:16:43 -32.588421 0.348040 BFGS: 37 14:16:43 -32.590059 0.709745 BFGS: 38 14:16:43 -32.591348 0.090895 BFGS: 39 14:16:43 -32.591545 0.075456 BFGS: 40 14:16:43 -32.591679 0.011280 BFGS: 41 14:16:43 -32.591692 0.015059 BFGS: 42 14:16:44 -32.591692 0.007726 BFGS: 43 14:16:44 -32.591691 0.000683 BFGS: 44 14:16:44 -32.591691 0.000111 BFGS: 45 14:16:44 -32.591691 0.000100 BFGS: 46 14:16:44 -32.591691 0.000025 BFGS: 47 14:16:44 -32.591691 0.000001 BFGS: 48 14:16:45 -32.591691 0.000000 BFGS: 49 14:16:45 -32.591691 0.000000 Minimization converged after 49 steps. Maximum force component: 3.928130840427403e-09 eV/Angstrom Maximum stress component: 3.388553854414228e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 6.44422784e-34 9.22234578e-02] [1.21776322e-33 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([[2.545740868701804, -2.1257969243971243e-17, 2.0082521785912516e-23], [-1.272870434350902, 2.204676263748027, 4.0165043571825055e-23], [6.900855345861453e-23, 1.9921053457856384e-22, 8.578190160839013]]) forces = [[ 1.03571817e-30 6.70950265e-31 3.92813084e-09] [-2.60465211e-30 4.88505010e-31 -3.92813084e-09] [ 5.35327393e-30 -4.64365404e-30 -2.51171803e-10] [-8.03092119e-30 5.83294007e-33 2.51171803e-10] [ 2.32555780e-32 6.71330709e-32 2.89081222e-09] [-1.90608532e-31 -6.71330709e-32 -2.89081222e-09]] stress = [-3.38855385e-10 -3.38855385e-10 -2.72149447e-10 9.27236532e-31 3.36857700e-31 -1.24597131e-25] energy per atom = -5.3279360991611355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0