element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_e_g Parameter names: ['a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9501', '0.60263894', '0.15454126', '0.37577381'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.60263894 0. 0.5 ] [0. 0.15454126 0.37577381]] spacegroup = 204 cell = [[8.9501, 0, 0], [0, 8.9501, 0], [0, 0, 8.9501]] ========================================= Step Time Energy fmax BFGS: 0 17:22:56 -113.702413 42.8584 BFGS: 1 17:22:56 -118.050003 3.7388 BFGS: 2 17:22:56 -121.301706 4.2195 BFGS: 3 17:22:56 -124.489238 5.5698 BFGS: 4 17:22:56 -127.985534 4.4551 BFGS: 5 17:22:56 -128.808729 1.2444 BFGS: 6 17:22:56 -128.926842 1.6666 BFGS: 7 17:22:56 -128.991326 0.4953 BFGS: 8 17:22:57 -128.999268 0.2646 BFGS: 9 17:22:57 -129.005991 0.0610 BFGS: 10 17:22:57 -129.006212 0.0153 BFGS: 11 17:22:57 -129.006244 0.0211 BFGS: 12 17:22:57 -129.006296 0.0273 BFGS: 13 17:22:57 -129.006448 0.0388 BFGS: 14 17:22:57 -129.006822 0.0787 BFGS: 15 17:22:57 -129.007786 0.1424 BFGS: 16 17:22:57 -129.009564 0.2090 BFGS: 17 17:22:57 -129.011520 0.2476 BFGS: 18 17:22:58 -129.013670 0.2696 BFGS: 19 17:22:58 -129.015962 0.2805 BFGS: 20 17:22:58 -129.018344 0.2832 BFGS: 21 17:22:58 -129.020765 0.2798 BFGS: 22 17:22:58 -129.023177 0.2715 BFGS: 23 17:22:58 -129.025535 0.2597 BFGS: 24 17:22:58 -129.027803 0.2454 BFGS: 25 17:22:58 -129.029953 0.2294 BFGS: 26 17:22:58 -129.031964 0.2126 BFGS: 27 17:22:58 -129.033823 0.1954 BFGS: 28 17:22:58 -129.035525 0.1783 BFGS: 29 17:22:58 -129.037068 0.1615 BFGS: 30 17:22:58 -129.038457 0.1453 BFGS: 31 17:22:58 -129.039694 0.1297 BFGS: 32 17:22:58 -129.040787 0.1148 BFGS: 33 17:22:58 -129.041740 0.1005 BFGS: 34 17:22:58 -129.042561 0.0868 BFGS: 35 17:22:58 -129.043254 0.0737 BFGS: 36 17:22:58 -129.043824 0.0609 BFGS: 37 17:22:59 -129.044277 0.0486 BFGS: 38 17:22:59 -129.044617 0.0364 BFGS: 39 17:22:59 -129.044847 0.0242 BFGS: 40 17:22:59 -129.044971 0.0115 BFGS: 41 17:22:59 -129.044995 0.0018 BFGS: 42 17:22:59 -129.044995 0.0003 BFGS: 43 17:22:59 -129.044995 0.0001 BFGS: 44 17:22:59 -129.044995 0.0000 BFGS: 45 17:22:59 -129.044995 0.0000 BFGS: 46 17:22:59 -129.044995 0.0000 BFGS: 47 17:22:59 -129.044995 0.0000 Minimization converged after 47 steps. Maximum force component: 1.706062212252529e-09 eV/Angstrom Maximum stress component: 2.928852446791813e-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 = [[5.80675883e-01 1.09907268e-32 5.00000000e-01] [4.19324117e-01 1.09579153e-32 5.00000000e-01] [5.00000000e-01 5.80675883e-01 0.00000000e+00] [5.00000000e-01 4.19324117e-01 0.00000000e+00] [9.92367035e-17 5.00000000e-01 5.80675883e-01] [1.98473407e-16 5.00000000e-01 4.19324117e-01] [8.06758833e-02 5.00000000e-01 0.00000000e+00] [9.19324117e-01 5.00000000e-01 2.11356428e-35] [9.92367035e-17 8.06758833e-02 5.00000000e-01] [1.98473407e-16 9.19324117e-01 5.00000000e-01] [5.00000000e-01 2.23765490e-33 8.06758833e-02] [5.00000000e-01 1.97916269e-32 9.19324117e-01] [9.92367035e-17 1.47505620e-01 3.79257659e-01] [1.98473407e-16 8.52494380e-01 3.79257659e-01] [9.92367035e-17 1.47505620e-01 6.20742341e-01] [1.98473407e-16 8.52494380e-01 6.20742341e-01] [3.79257659e-01 3.40550633e-33 1.47505620e-01] [3.79257659e-01 1.86366501e-32 8.52494380e-01] [6.20742341e-01 3.41033639e-33 1.47505620e-01] [6.20742341e-01 1.86371875e-32 8.52494380e-01] [1.47505620e-01 3.79257659e-01 2.15445835e-37] [8.52494380e-01 3.79257659e-01 0.00000000e+00] [1.47505620e-01 6.20742341e-01 7.42550732e-37] [8.52494380e-01 6.20742341e-01 9.76841760e-36] [5.00000000e-01 6.47505620e-01 8.79257659e-01] [5.00000000e-01 3.52494380e-01 8.79257659e-01] [5.00000000e-01 6.47505620e-01 1.20742341e-01] [5.00000000e-01 3.52494380e-01 1.20742341e-01] [8.79257659e-01 5.00000000e-01 6.47505620e-01] [8.79257659e-01 5.00000000e-01 3.52494380e-01] [1.20742341e-01 5.00000000e-01 6.47505620e-01] [1.20742341e-01 5.00000000e-01 3.52494380e-01] [6.47505620e-01 8.79257659e-01 5.00000000e-01] [3.52494380e-01 8.79257659e-01 5.00000000e-01] [6.47505620e-01 1.20742341e-01 5.00000000e-01] [3.52494380e-01 1.20742341e-01 5.00000000e-01]] cellpar = Cell([[9.275793596619685, 2.3441997916716012e-36, 5.165438290289961e-68], [-8.238569013761647e-36, 9.275793596619685, -1.0691055848218604e-50], [-1.1707385376362651e-83, -2.0439187643916473e-31, 9.275793596619685]]) forces = [[ 1.70606221e-09 4.31159948e-46 9.50059850e-78] [-1.70606221e-09 -4.31159948e-46 2.38193715e-33] [-1.51528935e-45 1.70606221e-09 -1.96636613e-60] [ 4.76387431e-33 -1.70606221e-09 1.96636613e-60] [-7.14581146e-32 -3.75930375e-41 1.70606221e-09] [-3.70227824e-69 4.16839005e-33 -1.70606221e-09] [ 1.70606221e-09 4.31159948e-46 -9.52774861e-33] [-1.70606221e-09 -4.31159948e-46 -9.50059850e-78] [-9.52774861e-33 1.70606221e-09 -1.96636613e-60] [ 1.51528935e-45 -1.70606221e-09 1.96636613e-60] [ 8.46235027e-69 -9.52774865e-33 1.70606221e-09] [ 2.15329584e-93 3.75930375e-41 -1.70606221e-09] [-2.38193715e-33 3.62714735e-10 -1.59468140e-09] [ 3.22155765e-46 -3.62714735e-10 -1.59468140e-09] [-2.38193715e-33 3.62714735e-10 1.59468140e-09] [-5.35935859e-33 -3.62714735e-10 1.59468140e-09] [-1.59468140e-09 -2.38193716e-33 3.62714735e-10] [-1.59468140e-09 7.99200697e-42 -3.62714735e-10] [ 1.59468140e-09 -2.38193716e-33 3.62714735e-10] [ 1.59468140e-09 -4.76387430e-33 -3.62714735e-10] [ 3.62714735e-10 -1.59468140e-09 -2.97742144e-33] [-3.62714735e-10 -1.59468140e-09 1.83799130e-60] [ 3.62714735e-10 1.59468140e-09 -2.67967930e-33] [-3.62714735e-10 1.59468140e-09 -1.83799130e-60] [-3.22155765e-46 3.62714735e-10 -1.59468140e-09] [ 3.22155765e-46 -3.62714735e-10 -1.59468140e-09] [-3.22155765e-46 3.62714735e-10 1.59468140e-09] [-4.76387431e-33 -3.62714735e-10 1.59468140e-09] [-1.59468140e-09 -7.99281300e-42 3.62714735e-10] [-1.59468140e-09 7.99200697e-42 -3.62714735e-10] [ 1.59468140e-09 -7.99200697e-42 3.62714735e-10] [ 1.59468140e-09 -4.76387430e-33 -3.62714735e-10] [ 3.62714735e-10 -1.59468140e-09 1.83799130e-60] [-3.62714735e-10 -1.59468140e-09 1.19096858e-33] [ 3.62714735e-10 1.59468140e-09 -1.83799130e-60] [-3.62714735e-10 1.59468140e-09 -3.57290573e-33]] stress = [-2.92885245e-11 -2.92885245e-11 -2.92885245e-11 -9.06821790e-59 -3.36712768e-65 -1.52808330e-33] energy per atom = -3.4916368954344974 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0