element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_199_b_c Parameter names: ['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: ['9.0534', '0.34734597', '0.39674742', '0.81678195', '0.90023643'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.34734597 0. 0.25 ] [0.89674742 0.31678195 0.40023643]] spacegroup = 199 cell = [[9.0534, 0, 0], [0, 9.0534, 0], [0, 0, 9.0534]] ========================================= Step Time Energy fmax BFGS: 0 12:53:30 -93.227148 8.556730 BFGS: 1 12:53:30 -101.931550 5.031226 BFGS: 2 12:53:31 -104.902941 1.141189 BFGS: 3 12:53:31 -105.431290 0.980162 BFGS: 4 12:53:31 -105.590698 0.177325 BFGS: 5 12:53:31 -105.596180 0.088822 BFGS: 6 12:53:31 -105.597614 0.098094 BFGS: 7 12:53:32 -105.606240 0.171320 BFGS: 8 12:53:32 -105.621886 0.301581 BFGS: 9 12:53:32 -105.646832 0.390990 BFGS: 10 12:53:32 -105.671972 0.407230 BFGS: 11 12:53:33 -105.696317 0.376568 BFGS: 12 12:53:33 -105.717932 0.312952 BFGS: 13 12:53:33 -105.734955 0.224892 BFGS: 14 12:53:33 -105.745901 0.117240 BFGS: 15 12:53:34 -105.749664 0.061098 BFGS: 16 12:53:34 -105.749963 0.061851 BFGS: 17 12:53:34 -105.753981 0.058134 BFGS: 18 12:53:34 -105.757726 0.055972 BFGS: 19 12:53:34 -105.767228 0.129227 BFGS: 20 12:53:35 -105.775008 0.164483 BFGS: 21 12:53:35 -105.782737 0.183429 BFGS: 22 12:53:35 -105.790493 0.192908 BFGS: 23 12:53:35 -105.798212 0.196212 BFGS: 24 12:53:36 -105.805817 0.195356 BFGS: 25 12:53:36 -105.813244 0.191702 BFGS: 26 12:53:36 -105.820442 0.186201 BFGS: 27 12:53:36 -105.827378 0.179516 BFGS: 28 12:53:37 -105.834031 0.172104 BFGS: 29 12:53:37 -105.840389 0.164280 BFGS: 30 12:53:37 -105.846447 0.156256 BFGS: 31 12:53:37 -105.852205 0.148175 BFGS: 32 12:53:37 -105.857665 0.140133 BFGS: 33 12:53:38 -105.862834 0.132195 BFGS: 34 12:53:38 -105.867716 0.124403 BFGS: 35 12:53:38 -105.872319 0.116785 BFGS: 36 12:53:38 -105.876651 0.109358 BFGS: 37 12:53:39 -105.880718 0.102132 BFGS: 38 12:53:39 -105.884529 0.095115 BFGS: 39 12:53:39 -105.888092 0.088309 BFGS: 40 12:53:39 -105.891413 0.081715 BFGS: 41 12:53:39 -105.894500 0.075333 BFGS: 42 12:53:40 -105.897361 0.069163 BFGS: 43 12:53:40 -105.900002 0.063202 BFGS: 44 12:53:40 -105.902431 0.057451 BFGS: 45 12:53:40 -105.904655 0.051910 BFGS: 46 12:53:40 -105.906680 0.046579 BFGS: 47 12:53:40 -105.908512 0.041464 BFGS: 48 12:53:41 -105.910158 0.036572 BFGS: 49 12:53:41 -105.911625 0.031916 BFGS: 50 12:53:41 -105.912919 0.027521 BFGS: 51 12:53:41 -105.914045 0.023428 BFGS: 52 12:53:42 -105.915011 0.019706 BFGS: 53 12:53:42 -105.915823 0.016479 BFGS: 54 12:53:42 -105.916486 0.013947 BFGS: 55 12:53:42 -105.917010 0.012386 BFGS: 56 12:53:42 -105.917402 0.012027 BFGS: 57 12:53:42 -105.917675 0.012836 BFGS: 58 12:53:43 -105.917849 0.014488 BFGS: 59 12:53:43 -105.917960 0.016047 BFGS: 60 12:53:43 -105.918121 0.017480 BFGS: 61 12:53:43 -105.918511 0.019594 BFGS: 62 12:53:43 -105.919149 0.021548 BFGS: 63 12:53:44 -105.920142 0.022724 BFGS: 64 12:53:44 -105.921625 0.021807 BFGS: 65 12:53:44 -105.923798 0.015662 BFGS: 66 12:53:44 -105.926951 0.015259 BFGS: 67 12:53:45 -105.928848 0.159600 BFGS: 68 12:53:45 -105.930738 0.054647 BFGS: 69 12:53:45 -105.931637 0.029988 BFGS: 70 12:53:45 -105.932312 0.021229 BFGS: 71 12:53:46 -105.932784 0.018478 BFGS: 72 12:53:46 -105.933046 0.014061 BFGS: 73 12:53:46 -105.933119 0.007344 BFGS: 74 12:53:46 -105.933180 0.001043 BFGS: 75 12:53:47 -105.933196 0.000508 BFGS: 76 12:53:47 -105.933198 0.000034 BFGS: 77 12:53:47 -105.933198 0.000149 BFGS: 78 12:53:47 -105.933198 0.000139 BFGS: 79 12:53:48 -105.933198 0.000056 BFGS: 80 12:53:48 -105.933198 0.000010 BFGS: 81 12:53:48 -105.933198 0.000000 BFGS: 82 12:53:48 -105.933198 0.000000 BFGS: 83 12:53:49 -105.933198 0.000000 Minimization converged after 83 steps. Maximum force component: 1.8045012075948373e-09 eV/Angstrom Maximum stress component: 2.8370201014043922e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.46607429e-01 2.99453185e-34 2.50000000e-01] [1.53392571e-01 0.00000000e+00 7.50000000e-01] [6.53392571e-01 5.00000000e-01 2.50000000e-01] [8.46607429e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.46607429e-01 0.00000000e+00] [7.50000000e-01 1.53392571e-01 0.00000000e+00] [2.50000000e-01 6.53392571e-01 5.00000000e-01] [7.50000000e-01 8.46607429e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.46607429e-01] [1.12367837e-35 7.50000000e-01 1.53392571e-01] [5.00000000e-01 2.50000000e-01 6.53392571e-01] [5.00000000e-01 7.50000000e-01 8.46607429e-01] [9.07596780e-01 3.18562534e-01 4.16540741e-01] [5.92403220e-01 6.81437466e-01 9.16540741e-01] [9.24032204e-02 8.18562534e-01 8.34592585e-02] [4.07596780e-01 1.81437466e-01 5.83459259e-01] [4.16540741e-01 9.07596780e-01 3.18562534e-01] [9.16540741e-01 5.92403220e-01 6.81437466e-01] [8.34592585e-02 9.24032204e-02 8.18562534e-01] [5.83459259e-01 4.07596780e-01 1.81437466e-01] [3.18562534e-01 4.16540741e-01 9.07596780e-01] [6.81437466e-01 9.16540741e-01 5.92403220e-01] [8.18562534e-01 8.34592585e-02 9.24032204e-02] [1.81437466e-01 5.83459259e-01 4.07596780e-01] [4.07596780e-01 8.18562534e-01 9.16540741e-01] [9.24032204e-02 1.81437466e-01 4.16540741e-01] [5.92403220e-01 3.18562534e-01 5.83459259e-01] [9.07596780e-01 6.81437466e-01 8.34592585e-02] [9.16540741e-01 4.07596780e-01 8.18562534e-01] [4.16540741e-01 9.24032204e-02 1.81437466e-01] [5.83459259e-01 5.92403220e-01 3.18562534e-01] [8.34592585e-02 9.07596780e-01 6.81437466e-01] [8.18562534e-01 9.16540741e-01 4.07596780e-01] [1.81437466e-01 4.16540741e-01 9.24032204e-02] [3.18562534e-01 5.83459259e-01 5.92403220e-01] [6.81437466e-01 8.34592585e-02 9.07596780e-01]] cellpar = Cell([9.705477960305632, 9.705477960305632, 9.705477960305632]) forces = [[-1.69046154e-09 0.00000000e+00 -6.38022677e-31] [ 1.69046154e-09 0.00000000e+00 0.00000000e+00] [ 1.69046154e-09 0.00000000e+00 -6.38022677e-31] [-1.69046154e-09 -2.55209071e-30 -2.55209071e-30] [ 1.27604535e-30 -1.69046154e-09 -1.27604535e-30] [ 0.00000000e+00 1.69046154e-09 -1.27604535e-30] [ 4.46615874e-30 1.69046154e-09 -3.82813606e-30] [ 0.00000000e+00 -1.69046154e-09 -1.27604535e-30] [-1.27604535e-30 -1.27604535e-30 -1.69046154e-09] [-1.27604535e-30 0.00000000e+00 1.69046154e-09] [ 6.38022677e-31 1.91406803e-30 1.69046154e-09] [-1.91406803e-30 0.00000000e+00 -1.69046154e-09] [-1.80450121e-09 1.46028505e-09 8.40704966e-10] [ 1.80450121e-09 -1.46028505e-09 8.40704966e-10] [ 1.80450121e-09 1.46028505e-09 -8.40704966e-10] [-1.80450121e-09 -1.46028505e-09 -8.40704966e-10] [ 8.40704966e-10 -1.80450121e-09 1.46028505e-09] [ 8.40704966e-10 1.80450121e-09 -1.46028505e-09] [-8.40704966e-10 1.80450121e-09 1.46028505e-09] [-8.40704966e-10 -1.80450121e-09 -1.46028505e-09] [ 1.46028505e-09 8.40704966e-10 -1.80450121e-09] [-1.46028505e-09 8.40704966e-10 1.80450121e-09] [ 1.46028505e-09 -8.40704966e-10 1.80450121e-09] [-1.46028505e-09 -8.40704966e-10 -1.80450121e-09] [-1.80450121e-09 1.46028505e-09 8.40704966e-10] [ 1.80450121e-09 -1.46028505e-09 8.40704966e-10] [ 1.80450121e-09 1.46028505e-09 -8.40704966e-10] [-1.80450121e-09 -1.46028505e-09 -8.40704966e-10] [ 8.40704966e-10 -1.80450121e-09 1.46028505e-09] [ 8.40704966e-10 1.80450121e-09 -1.46028505e-09] [-8.40704966e-10 1.80450121e-09 1.46028505e-09] [-8.40704966e-10 -1.80450121e-09 -1.46028505e-09] [ 1.46028505e-09 8.40704966e-10 -1.80450121e-09] [-1.46028505e-09 8.40704966e-10 1.80450121e-09] [ 1.46028505e-09 -8.40704966e-10 1.80450121e-09] [-1.46028505e-09 -8.40704966e-10 -1.80450121e-09]] stress = [-2.8370201e-11 -2.8370201e-11 -2.8370201e-11 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -2.855566887193173 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0