element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_d_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: ['8.2499', '0.61224648', '0.86542177', '0.66869671'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.61224648 0. 0. ] [0. 0.86542177 0.66869671]] spacegroup = 204 cell = [[8.2499, 0, 0], [0, 8.2499, 0], [0, 0, 8.2499]] ========================================= Step Time Energy fmax BFGS: 0 13:07:36 -113.242686 45.949543 BFGS: 1 13:07:36 -118.315995 3.692125 BFGS: 2 13:07:36 -121.463214 4.035800 BFGS: 3 13:07:37 -124.091591 5.189726 BFGS: 4 13:07:37 -127.883789 2.590432 BFGS: 5 13:07:37 -128.939255 1.976226 BFGS: 6 13:07:37 -128.603012 5.438559 BFGS: 7 13:07:37 -129.097579 0.869541 BFGS: 8 13:07:37 -129.125566 0.697148 BFGS: 9 13:07:37 -129.158960 0.045431 BFGS: 10 13:07:37 -129.159046 0.032145 BFGS: 11 13:07:37 -129.159126 0.023364 BFGS: 12 13:07:37 -129.159390 0.070855 BFGS: 13 13:07:37 -129.160019 0.139803 BFGS: 14 13:07:37 -129.161684 0.250253 BFGS: 15 13:07:37 -129.164421 0.346123 BFGS: 16 13:07:37 -129.167430 0.400354 BFGS: 17 13:07:37 -129.170671 0.430706 BFGS: 18 13:07:38 -129.174058 0.445438 BFGS: 19 13:07:38 -129.177516 0.449030 BFGS: 20 13:07:38 -129.180980 0.444321 BFGS: 21 13:07:38 -129.184396 0.433316 BFGS: 22 13:07:38 -129.187718 0.417499 BFGS: 23 13:07:38 -129.190910 0.397984 BFGS: 24 13:07:38 -129.193946 0.375602 BFGS: 25 13:07:38 -129.196805 0.350967 BFGS: 26 13:07:38 -129.199475 0.324537 BFGS: 27 13:07:38 -129.201946 0.296652 BFGS: 28 13:07:38 -129.204210 0.267577 BFGS: 29 13:07:38 -129.206264 0.237525 BFGS: 30 13:07:38 -129.208105 0.206678 BFGS: 31 13:07:38 -129.209731 0.175209 BFGS: 32 13:07:38 -129.211143 0.143299 BFGS: 33 13:07:39 -129.212341 0.111156 BFGS: 34 13:07:39 -129.213327 0.079047 BFGS: 35 13:07:39 -129.214104 0.047341 BFGS: 36 13:07:39 -129.214680 0.016596 BFGS: 37 13:07:39 -129.215063 0.012256 BFGS: 38 13:07:39 -129.215271 0.037238 BFGS: 39 13:07:39 -129.215340 0.049402 BFGS: 40 13:07:39 -129.215368 0.043157 BFGS: 41 13:07:39 -129.215415 0.012633 BFGS: 42 13:07:39 -129.215420 0.001847 BFGS: 43 13:07:39 -129.215420 0.000073 BFGS: 44 13:07:39 -129.215420 0.000029 BFGS: 45 13:07:40 -129.215420 0.000001 BFGS: 46 13:07:40 -129.215420 0.000000 BFGS: 47 13:07:40 -129.215420 0.000000 Minimization converged after 47 steps. Maximum force component: 3.2626260359277466e-11 eV/Angstrom Maximum stress component: 9.722458838897582e-13 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 = [[5.87554083e-01 2.15644367e-35 0.00000000e+00] [4.12445917e-01 0.00000000e+00 1.83198311e-35] [0.00000000e+00 5.87554083e-01 2.02803005e-35] [3.03036086e-35 4.12445917e-01 0.00000000e+00] [2.20679396e-35 0.00000000e+00 5.87554083e-01] [2.52154138e-35 4.33184672e-35 4.12445917e-01] [8.75540834e-02 5.00000000e-01 5.00000000e-01] [9.12445917e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.75540834e-02 5.00000000e-01] [5.00000000e-01 9.12445917e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.75540834e-02] [5.00000000e-01 5.00000000e-01 9.12445917e-01] [0.00000000e+00 8.68943403e-01 6.59995189e-01] [1.25380429e-36 1.31056597e-01 6.59995189e-01] [8.78642420e-36 8.68943403e-01 3.40004811e-01] [0.00000000e+00 1.31056597e-01 3.40004811e-01] [6.59995189e-01 0.00000000e+00 8.68943403e-01] [6.59995189e-01 0.00000000e+00 1.31056597e-01] [3.40004811e-01 6.29241224e-36 8.68943403e-01] [3.40004811e-01 0.00000000e+00 1.31056597e-01] [8.68943403e-01 6.59995189e-01 0.00000000e+00] [1.31056597e-01 6.59995189e-01 0.00000000e+00] [8.68943403e-01 3.40004811e-01 9.40998719e-36] [1.31056597e-01 3.40004811e-01 0.00000000e+00] [5.00000000e-01 3.68943403e-01 1.59995189e-01] [5.00000000e-01 6.31056597e-01 1.59995189e-01] [5.00000000e-01 3.68943403e-01 8.40004811e-01] [5.00000000e-01 6.31056597e-01 8.40004811e-01] [1.59995189e-01 5.00000000e-01 3.68943403e-01] [1.59995189e-01 5.00000000e-01 6.31056597e-01] [8.40004811e-01 5.00000000e-01 3.68943403e-01] [8.40004811e-01 5.00000000e-01 6.31056597e-01] [3.68943403e-01 1.59995189e-01 5.00000000e-01] [6.31056597e-01 1.59995189e-01 5.00000000e-01] [3.68943403e-01 8.40004811e-01 5.00000000e-01] [6.31056597e-01 8.40004811e-01 5.00000000e-01]] cellpar = Cell([[8.54779843002643, 8.829543935169903e-36, 0.0], [2.2690717900186964e-35, 8.54779843002643, 0.0], [0.0, 0.0, 8.54779843002643]]) forces = [[ 3.26262604e-11 -2.19499479e-33 0.00000000e+00] [-3.26262604e-11 -3.37016603e-47 6.09111055e-32] [ 8.66086485e-47 3.26262604e-11 0.00000000e+00] [-8.66086485e-47 -3.26262604e-11 -2.56771201e-51] [ 0.00000000e+00 0.00000000e+00 3.26262604e-11] [ 0.00000000e+00 0.00000000e+00 -3.26262604e-11] [ 3.26262604e-11 -1.09749740e-33 0.00000000e+00] [-3.26262604e-11 -3.37016603e-47 0.00000000e+00] [ 8.66086485e-47 3.26262604e-11 -1.09749740e-33] [-8.66086485e-47 -3.26262604e-11 1.37187175e-34] [-1.09749740e-33 -1.13367220e-69 3.26262604e-11] [ 0.00000000e+00 0.00000000e+00 -3.26262604e-11] [-5.90312876e-47 -2.22376193e-11 1.00475176e-11] [ 5.90312876e-47 2.22376193e-11 1.00475176e-11] [-6.85935873e-34 -2.22376193e-11 -1.00475176e-11] [-1.09749740e-33 2.22376193e-11 -1.00475176e-11] [ 1.00475176e-11 1.03786956e-47 -2.22376193e-11] [ 1.00475176e-11 1.03786956e-47 2.22376193e-11] [-1.00475176e-11 -1.09749740e-33 -2.22376193e-11] [-1.00475176e-11 -1.03786956e-47 2.22376193e-11] [-2.22376193e-11 1.00475176e-11 0.00000000e+00] [ 2.22376193e-11 1.00475176e-11 0.00000000e+00] [-2.22376193e-11 -1.00475176e-11 -1.09749740e-33] [ 2.22376193e-11 -1.00475176e-11 0.00000000e+00] [-5.90312876e-47 -2.22376193e-11 1.00475176e-11] [ 5.90312876e-47 2.22376193e-11 1.00475176e-11] [-1.09749740e-33 -2.22376193e-11 -1.00475176e-11] [-1.09749740e-33 2.22376193e-11 -1.00475176e-11] [ 1.00475176e-11 1.03786956e-47 -2.22376193e-11] [ 1.00475176e-11 1.03786956e-47 2.22376193e-11] [-1.00475176e-11 -1.03786956e-47 -2.22376193e-11] [-1.00475176e-11 -1.03786956e-47 2.22376193e-11] [-2.22376193e-11 1.00475176e-11 0.00000000e+00] [ 2.22376193e-11 1.00475176e-11 0.00000000e+00] [-2.22376193e-11 -1.00475176e-11 0.00000000e+00] [ 2.22376193e-11 -1.00475176e-11 0.00000000e+00]] stress = [-9.72245884e-13 -9.72245884e-13 -9.72245884e-13 0.00000000e+00 0.00000000e+00 4.49863386e-34] energy per atom = -3.496370926219597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0