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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 14:07:17 -113.702413 42.858406 BFGS: 1 14:07:18 -118.050003 3.738782 BFGS: 2 14:07:18 -121.301706 4.219499 BFGS: 3 14:07:18 -124.489238 5.569780 BFGS: 4 14:07:18 -127.985534 4.455106 BFGS: 5 14:07:18 -128.808729 1.244362 BFGS: 6 14:07:19 -128.926842 1.666559 BFGS: 7 14:07:19 -128.991326 0.495262 BFGS: 8 14:07:20 -128.999268 0.264638 BFGS: 9 14:07:20 -129.005991 0.060996 BFGS: 10 14:07:21 -129.006212 0.015328 BFGS: 11 14:07:21 -129.006244 0.021067 BFGS: 12 14:07:21 -129.006296 0.027312 BFGS: 13 14:07:22 -129.006448 0.038799 BFGS: 14 14:07:22 -129.006822 0.078661 BFGS: 15 14:07:23 -129.007786 0.142421 BFGS: 16 14:07:23 -129.009564 0.209007 BFGS: 17 14:07:24 -129.011520 0.247595 BFGS: 18 14:07:24 -129.013670 0.269600 BFGS: 19 14:07:25 -129.015962 0.280495 BFGS: 20 14:07:25 -129.018344 0.283245 BFGS: 21 14:07:27 -129.020765 0.279770 BFGS: 22 14:07:28 -129.023177 0.271523 BFGS: 23 14:07:28 -129.025535 0.259718 BFGS: 24 14:07:29 -129.027803 0.245396 BFGS: 25 14:07:30 -129.029953 0.229444 BFGS: 26 14:07:31 -129.031964 0.212589 BFGS: 27 14:07:31 -129.033823 0.195395 BFGS: 28 14:07:32 -129.035525 0.178280 BFGS: 29 14:07:32 -129.037068 0.161525 BFGS: 30 14:07:32 -129.038457 0.145308 BFGS: 31 14:07:32 -129.039694 0.129721 BFGS: 32 14:07:32 -129.040787 0.114791 BFGS: 33 14:07:32 -129.041740 0.100505 BFGS: 34 14:07:32 -129.042561 0.086817 BFGS: 35 14:07:32 -129.043254 0.073659 BFGS: 36 14:07:32 -129.043824 0.060944 BFGS: 37 14:07:32 -129.044277 0.048564 BFGS: 38 14:07:32 -129.044617 0.036380 BFGS: 39 14:07:32 -129.044847 0.024179 BFGS: 40 14:07:32 -129.044971 0.011546 BFGS: 41 14:07:32 -129.044995 0.001767 BFGS: 42 14:07:32 -129.044995 0.000255 BFGS: 43 14:07:32 -129.044995 0.000066 BFGS: 44 14:07:32 -129.044995 0.000005 BFGS: 45 14:07:32 -129.044995 0.000000 BFGS: 46 14:07:33 -129.044995 0.000000 BFGS: 47 14:07:33 -129.044995 0.000000 Minimization converged after 47 steps. Maximum force component: 1.706569794410718e-09 eV/Angstrom Maximum stress component: 2.930669859604465e-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 1.09509367e-32 5.00000000e-01] [4.19324117e-01 1.10067885e-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 2.20190908e-36] [9.19324117e-01 5.00000000e-01 8.01601702e-36] [9.92367035e-17 8.06758833e-02 5.00000000e-01] [1.98473407e-16 9.19324117e-01 5.00000000e-01] [5.00000000e-01 2.26497289e-33 8.06758833e-02] [5.00000000e-01 1.97811483e-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 3.41523018e-33 1.47505620e-01] [3.79257659e-01 1.86294544e-32 8.52494380e-01] [6.20742341e-01 3.40015606e-33 1.47505620e-01] [6.20742341e-01 1.86336978e-32 8.52494380e-01] [1.47505620e-01 3.79257659e-01 1.31441085e-35] [8.52494380e-01 3.79257659e-01 7.42996493e-38] [1.47505620e-01 6.20742341e-01 0.00000000e+00] [8.52494380e-01 6.20742341e-01 0.00000000e+00] [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([[9.27579359661965, -3.410604097331727e-36, -7.515171278464542e-68], [1.74747253385842e-35, 9.27579359661965, 1.5844383080262754e-38], [5.541852474937778e-71, -2.0439186059478073e-31, 9.27579359661965]]) forces = [[ 1.70656979e-09 -6.27486357e-46 -1.38264874e-77] [-1.70656979e-09 6.27486357e-46 1.38264874e-77] [ 3.21501747e-45 1.70656979e-09 2.91506547e-48] [-3.21501747e-45 -1.70656979e-09 -2.91506547e-48] [ 1.01959557e-80 -3.76042192e-41 1.70656979e-09] [-1.01959557e-80 3.76042192e-41 -1.70656979e-09] [ 1.70656979e-09 -6.27486357e-46 -1.38264874e-77] [-1.70656979e-09 6.27486357e-46 1.38264874e-77] [ 3.21501747e-45 1.70656979e-09 2.91506547e-48] [-3.21501747e-45 -1.70656979e-09 -2.91506547e-48] [ 1.01959557e-80 -3.76042192e-41 1.70656979e-09] [-1.01959557e-80 3.76042192e-41 -1.70656979e-09] [ 2.38193715e-33 3.63142780e-10 -1.59559434e-09] [-2.38193715e-33 -3.63142780e-10 -1.59559434e-09] [ 2.38193715e-33 3.63142780e-10 1.59559434e-09] [-4.76387431e-33 -3.63142780e-10 1.59559434e-09] [-1.59559434e-09 2.38193714e-33 3.63142780e-10] [-1.59559434e-09 -2.38193714e-33 -3.63142780e-10] [ 1.59559434e-09 2.97742143e-33 3.63142780e-10] [ 1.59559434e-09 -3.57290572e-33 -3.63142780e-10] [ 3.63142780e-10 -1.59559434e-09 2.38193715e-33] [-3.63142780e-10 -1.59559434e-09 -2.38193715e-33] [ 3.63142780e-10 1.59559434e-09 2.97742144e-33] [-3.63142780e-10 1.59559434e-09 -3.57290573e-33] [ 2.38193715e-33 3.63142780e-10 -1.59559434e-09] [-2.38193715e-33 -3.63142780e-10 -1.59559434e-09] [ 2.38193715e-33 3.63142780e-10 1.59559434e-09] [-2.38193715e-33 -3.63142780e-10 1.59559434e-09] [-1.59559434e-09 2.38193714e-33 3.63142780e-10] [-1.59559434e-09 -2.38193714e-33 -3.63142780e-10] [ 1.59559434e-09 2.38193714e-33 3.63142780e-10] [ 1.59559434e-09 -2.38193714e-33 -3.63142780e-10] [ 3.63142780e-10 -1.59559434e-09 2.38193715e-33] [-3.63142780e-10 -1.59559434e-09 -2.38193715e-33] [ 3.63142780e-10 1.59559434e-09 2.38193715e-33] [-3.63142780e-10 1.59559434e-09 -2.38193715e-33]] stress = [-2.93066986e-11 -2.93066986e-11 -2.93066986e-11 -9.89317576e-60 -8.41781855e-66 -3.82020826e-34] energy per atom = -3.4916368954345014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0