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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 -126.116744 10.2157 BFGS: 1 17:21:00 -121.654472 3.4169 BFGS: 2 17:21:00 -125.181546 2.8898 BFGS: 3 17:21:00 -127.296728 2.6568 BFGS: 4 17:21:00 -128.202699 1.4871 BFGS: 5 17:21:00 -128.497802 0.3331 BFGS: 6 17:21:00 -128.512995 0.0430 BFGS: 7 17:21:00 -128.513630 0.0412 BFGS: 8 17:21:00 -128.529878 0.1965 BFGS: 9 17:21:00 -128.543421 0.3027 BFGS: 10 17:21:00 -128.561892 0.3121 BFGS: 11 17:21:00 -128.583143 0.1372 BFGS: 12 17:21:00 -128.588831 0.0298 BFGS: 13 17:21:00 -128.589831 0.0289 BFGS: 14 17:21:00 -128.590032 0.0193 BFGS: 15 17:21:00 -128.590125 0.0133 BFGS: 16 17:21:00 -128.590457 0.0205 BFGS: 17 17:21:01 -128.591246 0.0517 BFGS: 18 17:21:01 -128.593308 0.1036 BFGS: 19 17:21:01 -128.597758 0.1640 BFGS: 20 17:21:01 -128.604182 0.1797 BFGS: 21 17:21:01 -128.608431 0.1045 BFGS: 22 17:21:01 -128.609788 0.0175 BFGS: 23 17:21:01 -128.609835 0.0058 BFGS: 24 17:21:01 -128.609833 0.0058 BFGS: 25 17:21:01 -128.609832 0.0057 BFGS: 26 17:21:01 -128.609837 0.0056 BFGS: 27 17:21:01 -128.609860 0.0054 BFGS: 28 17:21:01 -128.609933 0.0051 BFGS: 29 17:21:01 -128.610137 0.0067 BFGS: 30 17:21:01 -128.610615 0.0100 BFGS: 31 17:21:01 -128.611173 0.0129 BFGS: 32 17:21:01 -128.611780 0.0146 BFGS: 33 17:21:01 -128.612387 0.0138 BFGS: 34 17:21:01 -128.612904 0.0095 BFGS: 35 17:21:01 -128.613165 0.0009 BFGS: 36 17:21:01 -128.613166 0.0002 BFGS: 37 17:21:01 -128.613165 0.0000 BFGS: 38 17:21:01 -128.613165 0.0000 BFGS: 39 17:21:01 -128.613165 0.0000 BFGS: 40 17:21:01 -128.613165 0.0000 Minimization converged after 40 steps. Maximum force component: 2.031330460956691e-09 eV/Angstrom Maximum stress component: 1.7650330459608346e-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 = [[3.18765799e-01 5.52375283e-33 2.50000000e-01] [1.81234201e-01 1.43119590e-33 7.50000000e-01] [6.81234201e-01 5.00000000e-01 2.50000000e-01] [8.18765799e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.18765799e-01 0.00000000e+00] [7.50000000e-01 1.81234201e-01 0.00000000e+00] [2.50000000e-01 6.81234201e-01 5.00000000e-01] [7.50000000e-01 8.18765799e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.18765799e-01] [3.82565616e-33 7.50000000e-01 1.81234201e-01] [5.00000000e-01 2.50000000e-01 6.81234201e-01] [5.00000000e-01 7.50000000e-01 8.18765799e-01] [9.07843525e-01 3.28808289e-01 3.97318154e-01] [5.92156475e-01 6.71191711e-01 8.97318154e-01] [9.21564746e-02 8.28808289e-01 1.02681846e-01] [4.07843525e-01 1.71191711e-01 6.02681846e-01] [3.97318154e-01 9.07843525e-01 3.28808289e-01] [8.97318154e-01 5.92156475e-01 6.71191711e-01] [1.02681846e-01 9.21564746e-02 8.28808289e-01] [6.02681846e-01 4.07843525e-01 1.71191711e-01] [3.28808289e-01 3.97318154e-01 9.07843525e-01] [6.71191711e-01 8.97318154e-01 5.92156475e-01] [8.28808289e-01 1.02681846e-01 9.21564746e-02] [1.71191711e-01 6.02681846e-01 4.07843525e-01] [4.07843525e-01 8.28808289e-01 8.97318154e-01] [9.21564746e-02 1.71191711e-01 3.97318154e-01] [5.92156475e-01 3.28808289e-01 6.02681846e-01] [9.07843525e-01 6.71191711e-01 1.02681846e-01] [8.97318154e-01 4.07843525e-01 8.28808289e-01] [3.97318154e-01 9.21564746e-02 1.71191711e-01] [6.02681846e-01 5.92156475e-01 3.28808289e-01] [1.02681846e-01 9.07843525e-01 6.71191711e-01] [8.28808289e-01 8.97318154e-01 4.07843525e-01] [1.71191711e-01 3.97318154e-01 9.21564746e-02] [3.28808289e-01 6.02681846e-01 5.92156475e-01] [6.71191711e-01 1.02681846e-01 9.07843525e-01]] cellpar = Cell([8.937838078474872, 8.937838078474872, 8.937838078474872]) forces = [[ 2.03133046e-09 2.35023701e-30 -2.35023701e-30] [-2.03133046e-09 -2.35023701e-30 2.35023701e-30] [-2.03133046e-09 1.17511851e-30 0.00000000e+00] [ 2.03133046e-09 3.52535552e-30 2.35023701e-30] [-2.35023701e-30 2.03133046e-09 2.35023701e-30] [ 2.35023701e-30 -2.03133046e-09 -4.70047402e-30] [ 0.00000000e+00 -2.03133046e-09 2.35023701e-30] [ 2.35023701e-30 2.03133046e-09 4.70047402e-30] [ 2.35023701e-30 -2.35023701e-30 2.03133046e-09] [-4.70047402e-30 -7.05071104e-30 -2.03133046e-09] [ 2.35023701e-30 -5.87559253e-31 -2.03133046e-09] [ 4.70047402e-30 2.35023701e-30 2.03133046e-09] [-1.46514085e-09 1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 -1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 1.33926336e-09 7.67421336e-10] [-1.46514085e-09 -1.33926336e-09 7.67421336e-10] [-7.67421336e-10 -1.46514085e-09 1.33926336e-09] [-7.67421336e-10 1.46514085e-09 -1.33926336e-09] [ 7.67421336e-10 1.46514085e-09 1.33926336e-09] [ 7.67421336e-10 -1.46514085e-09 -1.33926336e-09] [ 1.33926336e-09 -7.67421336e-10 -1.46514085e-09] [-1.33926336e-09 -7.67421336e-10 1.46514085e-09] [ 1.33926336e-09 7.67421336e-10 1.46514085e-09] [-1.33926336e-09 7.67421336e-10 -1.46514085e-09] [-1.46514085e-09 1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 -1.33926336e-09 -7.67421336e-10] [ 1.46514085e-09 1.33926336e-09 7.67421336e-10] [-1.46514085e-09 -1.33926336e-09 7.67421336e-10] [-7.67421336e-10 -1.46514085e-09 1.33926336e-09] [-7.67421336e-10 1.46514085e-09 -1.33926336e-09] [ 7.67421336e-10 1.46514085e-09 1.33926336e-09] [ 7.67421336e-10 -1.46514085e-09 -1.33926336e-09] [ 1.33926336e-09 -7.67421336e-10 -1.46514085e-09] [-1.33926336e-09 -7.67421336e-10 1.46514085e-09] [ 1.33926336e-09 7.67421336e-10 1.46514085e-09] [-1.33926336e-09 7.67421336e-10 -1.46514085e-09]] stress = [-1.76503305e-11 -1.76503305e-11 -1.76503305e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.4796416045039003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0