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 14:07:15 -126.116744 10.215701 BFGS: 1 14:07:15 -121.654472 3.416890 BFGS: 2 14:07:15 -125.181546 2.889787 BFGS: 3 14:07:16 -127.296728 2.656761 BFGS: 4 14:07:16 -128.202699 1.487143 BFGS: 5 14:07:16 -128.497802 0.333080 BFGS: 6 14:07:17 -128.512995 0.043022 BFGS: 7 14:07:17 -128.513630 0.041160 BFGS: 8 14:07:17 -128.529878 0.196477 BFGS: 9 14:07:17 -128.543421 0.302677 BFGS: 10 14:07:17 -128.561892 0.312121 BFGS: 11 14:07:17 -128.583143 0.137198 BFGS: 12 14:07:17 -128.588831 0.029830 BFGS: 13 14:07:18 -128.589831 0.028917 BFGS: 14 14:07:18 -128.590032 0.019299 BFGS: 15 14:07:19 -128.590125 0.013282 BFGS: 16 14:07:19 -128.590457 0.020465 BFGS: 17 14:07:19 -128.591246 0.051697 BFGS: 18 14:07:19 -128.593308 0.103626 BFGS: 19 14:07:19 -128.597758 0.164018 BFGS: 20 14:07:19 -128.604182 0.179710 BFGS: 21 14:07:19 -128.608431 0.104516 BFGS: 22 14:07:19 -128.609788 0.017513 BFGS: 23 14:07:19 -128.609835 0.005822 BFGS: 24 14:07:19 -128.609833 0.005750 BFGS: 25 14:07:20 -128.609832 0.005677 BFGS: 26 14:07:20 -128.609837 0.005595 BFGS: 27 14:07:20 -128.609860 0.005435 BFGS: 28 14:07:20 -128.609933 0.005139 BFGS: 29 14:07:20 -128.610137 0.006748 BFGS: 30 14:07:20 -128.610615 0.009954 BFGS: 31 14:07:20 -128.611173 0.012905 BFGS: 32 14:07:20 -128.611780 0.014581 BFGS: 33 14:07:20 -128.612387 0.013756 BFGS: 34 14:07:20 -128.612904 0.009452 BFGS: 35 14:07:21 -128.613165 0.000946 BFGS: 36 14:07:21 -128.613166 0.000248 BFGS: 37 14:07:21 -128.613165 0.000014 BFGS: 38 14:07:21 -128.613165 0.000002 BFGS: 39 14:07:21 -128.613165 0.000000 BFGS: 40 14:07:21 -128.613165 0.000000 Minimization converged after 40 steps. Maximum force component: 2.031309658673706e-09 eV/Angstrom Maximum stress component: 1.7650425017684192e-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 0.00000000e+00 2.50000000e-01] [1.81234201e-01 8.65415201e-34 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 1.54068126e-32] [7.50000000e-01 1.81234201e-01 1.02575204e-33] [2.50000000e-01 6.81234201e-01 5.00000000e-01] [7.50000000e-01 8.18765799e-01 5.00000000e-01] [6.63476048e-33 2.50000000e-01 3.18765799e-01] [6.88963704e-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([8.937838078474865, 8.937838078474865, 8.937838078474865]) forces = [[ 2.03130966e-09 -2.35023701e-30 0.00000000e+00] [-2.03130966e-09 -2.35023701e-30 0.00000000e+00] [-2.03130966e-09 2.93779627e-30 3.23157589e-30] [ 2.03130966e-09 2.93779627e-30 2.93779627e-30] [ 0.00000000e+00 2.03130966e-09 2.35023701e-30] [ 4.70047402e-30 -2.03130966e-09 2.35023701e-30] [-1.17511851e-30 -2.03130966e-09 1.17511851e-30] [-2.35023701e-30 2.03130966e-09 -1.17511851e-30] [ 4.70047402e-30 0.00000000e+00 2.03130966e-09] [ 2.35023701e-30 2.35023701e-30 -2.03130966e-09] [ 1.76267776e-30 -8.81338880e-31 -2.03130966e-09] [-1.46889813e-30 -2.05645739e-30 2.03130966e-09] [-1.46514659e-09 1.33926717e-09 -7.67415109e-10] [ 1.46514659e-09 -1.33926717e-09 -7.67415109e-10] [ 1.46514659e-09 1.33926717e-09 7.67415109e-10] [-1.46514659e-09 -1.33926717e-09 7.67415109e-10] [-7.67415109e-10 -1.46514659e-09 1.33926717e-09] [-7.67415109e-10 1.46514659e-09 -1.33926717e-09] [ 7.67415109e-10 1.46514659e-09 1.33926717e-09] [ 7.67415109e-10 -1.46514659e-09 -1.33926717e-09] [ 1.33926717e-09 -7.67415109e-10 -1.46514659e-09] [-1.33926717e-09 -7.67415109e-10 1.46514659e-09] [ 1.33926717e-09 7.67415109e-10 1.46514659e-09] [-1.33926717e-09 7.67415109e-10 -1.46514659e-09] [-1.46514659e-09 1.33926717e-09 -7.67415109e-10] [ 1.46514659e-09 -1.33926717e-09 -7.67415109e-10] [ 1.46514659e-09 1.33926717e-09 7.67415109e-10] [-1.46514659e-09 -1.33926717e-09 7.67415109e-10] [-7.67415109e-10 -1.46514659e-09 1.33926717e-09] [-7.67415109e-10 1.46514659e-09 -1.33926717e-09] [ 7.67415109e-10 1.46514659e-09 1.33926717e-09] [ 7.67415109e-10 -1.46514659e-09 -1.33926717e-09] [ 1.33926717e-09 -7.67415109e-10 -1.46514659e-09] [-1.33926717e-09 -7.67415109e-10 1.46514659e-09] [ 1.33926717e-09 7.67415109e-10 1.46514659e-09] [-1.33926717e-09 7.67415109e-10 -1.46514659e-09]] stress = [-1.7650425e-11 -1.7650425e-11 -1.7650425e-11 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -3.479641604503895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0