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 13:07:39 -113.702413 42.858406 BFGS: 1 13:07:40 -118.050003 3.738782 BFGS: 2 13:07:40 -121.301706 4.219499 BFGS: 3 13:07:40 -124.489238 5.569780 BFGS: 4 13:07:40 -127.985534 4.455106 BFGS: 5 13:07:40 -128.808729 1.244362 BFGS: 6 13:07:40 -128.926842 1.666559 BFGS: 7 13:07:40 -128.991326 0.495262 BFGS: 8 13:07:40 -128.999268 0.264638 BFGS: 9 13:07:40 -129.005991 0.060996 BFGS: 10 13:07:40 -129.006212 0.015328 BFGS: 11 13:07:40 -129.006244 0.021067 BFGS: 12 13:07:40 -129.006296 0.027312 BFGS: 13 13:07:40 -129.006448 0.038799 BFGS: 14 13:07:40 -129.006822 0.078661 BFGS: 15 13:07:40 -129.007786 0.142421 BFGS: 16 13:07:40 -129.009564 0.209007 BFGS: 17 13:07:40 -129.011520 0.247595 BFGS: 18 13:07:40 -129.013670 0.269600 BFGS: 19 13:07:40 -129.015962 0.280495 BFGS: 20 13:07:40 -129.018344 0.283245 BFGS: 21 13:07:40 -129.020765 0.279770 BFGS: 22 13:07:40 -129.023177 0.271523 BFGS: 23 13:07:40 -129.025535 0.259718 BFGS: 24 13:07:41 -129.027803 0.245396 BFGS: 25 13:07:41 -129.029953 0.229444 BFGS: 26 13:07:41 -129.031964 0.212589 BFGS: 27 13:07:41 -129.033823 0.195395 BFGS: 28 13:07:41 -129.035525 0.178280 BFGS: 29 13:07:41 -129.037068 0.161525 BFGS: 30 13:07:41 -129.038457 0.145308 BFGS: 31 13:07:41 -129.039694 0.129721 BFGS: 32 13:07:41 -129.040787 0.114791 BFGS: 33 13:07:41 -129.041740 0.100505 BFGS: 34 13:07:41 -129.042561 0.086817 BFGS: 35 13:07:41 -129.043254 0.073659 BFGS: 36 13:07:41 -129.043824 0.060944 BFGS: 37 13:07:41 -129.044277 0.048564 BFGS: 38 13:07:41 -129.044617 0.036380 BFGS: 39 13:07:41 -129.044847 0.024179 BFGS: 40 13:07:41 -129.044971 0.011546 BFGS: 41 13:07:41 -129.044995 0.001767 BFGS: 42 13:07:41 -129.044995 0.000255 BFGS: 43 13:07:41 -129.044995 0.000066 BFGS: 44 13:07:41 -129.044995 0.000005 BFGS: 45 13:07:41 -129.044995 0.000000 BFGS: 46 13:07:41 -129.044995 0.000000 BFGS: 47 13:07:41 -129.044995 0.000000 Minimization converged after 47 steps. Maximum force component: 1.706369588797577e-09 eV/Angstrom Maximum stress component: 2.9299101231373917e-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 1.10369143e-32 5.00000000e-01] [4.19324117e-01 1.11150388e-32 5.00000000e-01] [5.00000000e-01 5.80675883e-01 1.34574521e-35] [5.00000000e-01 4.19324117e-01 9.99181259e-35] [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 2.19347248e-35] [9.92367035e-17 8.06758833e-02 5.00000000e-01] [1.98473407e-16 9.19324117e-01 5.00000000e-01] [5.00000000e-01 2.24229780e-33 8.06758833e-02] [5.00000000e-01 1.98030917e-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 3.40640203e-33 1.47505620e-01] [3.79257659e-01 1.86198230e-32 8.52494380e-01] [6.20742341e-01 3.41162318e-33 1.47505620e-01] [6.20742341e-01 1.86367305e-32 8.52494380e-01] [1.47505620e-01 3.79257659e-01 0.00000000e+00] [8.52494380e-01 3.79257659e-01 0.00000000e+00] [1.47505620e-01 6.20742341e-01 9.08002799e-36] [8.52494380e-01 6.20742341e-01 7.25672598e-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([[9.275793596619634, -8.185906217152827e-36, -1.8037623569893353e-67], [-4.80302761586423e-36, 9.275793596619634, -4.571591004741715e-48], [8.744086779900805e-80, -2.0439187643916368e-31, 9.275793596619634]]) forces = [[ 1.70636959e-09 -1.50587454e-45 -3.31819073e-77] [-1.70636959e-09 1.50587454e-45 2.38193715e-33] [-8.83562163e-46 1.70636959e-09 -8.40987219e-58] [ 2.45637269e-33 -1.70636959e-09 8.40987219e-58] [ 7.70857892e-71 -1.48871110e-34 1.70636959e-09] [-1.23337263e-69 2.38193719e-33 -1.70636959e-09] [ 1.70636959e-09 -1.50587454e-45 -3.31819073e-77] [-1.70636959e-09 1.50587454e-45 2.38193715e-33] [-8.83562163e-46 1.70636959e-09 -8.40987219e-58] [ 2.38193715e-33 -1.70636959e-09 8.40987219e-58] [ 3.85428946e-71 -7.44355736e-35 1.70636959e-09] [-1.31045842e-69 2.53080826e-33 -1.70636959e-09] [-1.87944063e-46 3.62964878e-10 -1.59519962e-09] [-2.38193715e-33 -3.62964878e-10 -1.59519962e-09] [ 2.38193715e-33 3.62964878e-10 1.59519962e-09] [ 1.19096858e-33 -3.62964878e-10 1.59519962e-09] [-1.59519962e-09 -7.99651411e-42 3.62964878e-10] [-1.59519962e-09 -2.38193714e-33 -3.62964878e-10] [ 1.59519962e-09 2.38193714e-33 3.62964878e-10] [ 1.59519962e-09 1.19096858e-33 -3.62964878e-10] [ 3.62964878e-10 -1.59519962e-09 2.97742144e-34] [-3.62964878e-10 -1.59519962e-09 -2.97742144e-33] [ 3.62964878e-10 1.59519962e-09 2.38193715e-33] [-3.62964878e-10 1.59519962e-09 1.19096858e-33] [-2.97742144e-34 3.62964878e-10 -1.59519962e-09] [-2.67967930e-33 -3.62964878e-10 -1.59519962e-09] [ 2.38193715e-33 3.62964878e-10 1.59519962e-09] [-3.58453628e-33 -3.62964878e-10 1.59519962e-09] [-1.59519962e-09 -7.99651411e-42 3.62964878e-10] [-1.59519962e-09 -2.38193714e-33 -3.62964878e-10] [ 1.59519962e-09 2.38193714e-33 3.62964878e-10] [ 1.59519962e-09 -3.57290572e-33 -3.62964878e-10] [ 3.62964878e-10 -1.59519962e-09 7.86196909e-58] [-3.62964878e-10 -1.59519962e-09 -2.38193715e-33] [ 3.62964878e-10 1.59519962e-09 2.38193715e-33] [-3.62964878e-10 1.59519962e-09 -3.57290573e-33]] stress = [-2.92991012e-11 -2.92991012e-11 -2.92991012e-11 2.49513945e-59 1.68356384e-65 7.64041652e-34] energy per atom = -3.491636895434498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0