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 17:21:00 -93.227148 8.5567 BFGS: 1 17:21:00 -101.931550 5.0312 BFGS: 2 17:21:00 -104.902941 1.1412 BFGS: 3 17:21:00 -105.431290 0.9802 BFGS: 4 17:21:00 -105.590698 0.1773 BFGS: 5 17:21:00 -105.596180 0.0888 BFGS: 6 17:21:00 -105.597614 0.0981 BFGS: 7 17:21:00 -105.606240 0.1713 BFGS: 8 17:21:00 -105.621886 0.3016 BFGS: 9 17:21:00 -105.646832 0.3910 BFGS: 10 17:21:00 -105.671972 0.4072 BFGS: 11 17:21:00 -105.696317 0.3766 BFGS: 12 17:21:00 -105.717932 0.3130 BFGS: 13 17:21:00 -105.734955 0.2249 BFGS: 14 17:21:00 -105.745901 0.1172 BFGS: 15 17:21:00 -105.749664 0.0611 BFGS: 16 17:21:00 -105.749963 0.0619 BFGS: 17 17:21:01 -105.753981 0.0581 BFGS: 18 17:21:01 -105.757726 0.0560 BFGS: 19 17:21:01 -105.767228 0.1292 BFGS: 20 17:21:01 -105.775008 0.1645 BFGS: 21 17:21:01 -105.782737 0.1834 BFGS: 22 17:21:01 -105.790493 0.1929 BFGS: 23 17:21:01 -105.798212 0.1962 BFGS: 24 17:21:01 -105.805817 0.1954 BFGS: 25 17:21:01 -105.813244 0.1917 BFGS: 26 17:21:01 -105.820442 0.1862 BFGS: 27 17:21:01 -105.827378 0.1795 BFGS: 28 17:21:01 -105.834031 0.1721 BFGS: 29 17:21:01 -105.840389 0.1643 BFGS: 30 17:21:01 -105.846447 0.1563 BFGS: 31 17:21:01 -105.852205 0.1482 BFGS: 32 17:21:01 -105.857665 0.1401 BFGS: 33 17:21:01 -105.862834 0.1322 BFGS: 34 17:21:01 -105.867716 0.1244 BFGS: 35 17:21:01 -105.872319 0.1168 BFGS: 36 17:21:01 -105.876651 0.1094 BFGS: 37 17:21:01 -105.880718 0.1021 BFGS: 38 17:21:01 -105.884529 0.0951 BFGS: 39 17:21:01 -105.888092 0.0883 BFGS: 40 17:21:01 -105.891413 0.0817 BFGS: 41 17:21:01 -105.894500 0.0753 BFGS: 42 17:21:01 -105.897361 0.0692 BFGS: 43 17:21:01 -105.900002 0.0632 BFGS: 44 17:21:01 -105.902431 0.0575 BFGS: 45 17:21:01 -105.904655 0.0519 BFGS: 46 17:21:01 -105.906680 0.0466 BFGS: 47 17:21:02 -105.908512 0.0415 BFGS: 48 17:21:02 -105.910158 0.0366 BFGS: 49 17:21:02 -105.911625 0.0319 BFGS: 50 17:21:02 -105.912919 0.0275 BFGS: 51 17:21:02 -105.914045 0.0234 BFGS: 52 17:21:02 -105.915011 0.0197 BFGS: 53 17:21:02 -105.915823 0.0165 BFGS: 54 17:21:02 -105.916486 0.0139 BFGS: 55 17:21:02 -105.917010 0.0124 BFGS: 56 17:21:02 -105.917402 0.0120 BFGS: 57 17:21:02 -105.917675 0.0128 BFGS: 58 17:21:02 -105.917849 0.0145 BFGS: 59 17:21:02 -105.917960 0.0160 BFGS: 60 17:21:02 -105.918121 0.0175 BFGS: 61 17:21:02 -105.918511 0.0196 BFGS: 62 17:21:02 -105.919149 0.0215 BFGS: 63 17:21:02 -105.920142 0.0227 BFGS: 64 17:21:02 -105.921625 0.0218 BFGS: 65 17:21:02 -105.923798 0.0157 BFGS: 66 17:21:02 -105.926951 0.0153 BFGS: 67 17:21:02 -105.928848 0.1596 BFGS: 68 17:21:02 -105.930738 0.0546 BFGS: 69 17:21:02 -105.931637 0.0300 BFGS: 70 17:21:02 -105.932312 0.0212 BFGS: 71 17:21:02 -105.932784 0.0185 BFGS: 72 17:21:02 -105.933046 0.0141 BFGS: 73 17:21:02 -105.933119 0.0073 BFGS: 74 17:21:02 -105.933180 0.0010 BFGS: 75 17:21:02 -105.933196 0.0005 BFGS: 76 17:21:02 -105.933198 0.0000 BFGS: 77 17:21:02 -105.933198 0.0001 BFGS: 78 17:21:02 -105.933198 0.0001 BFGS: 79 17:21:02 -105.933198 0.0001 BFGS: 80 17:21:02 -105.933198 0.0000 BFGS: 81 17:21:02 -105.933198 0.0000 BFGS: 82 17:21:02 -105.933198 0.0000 BFGS: 83 17:21:02 -105.933198 0.0000 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