element(s): ['C', 'N'] AFLOW prototype label: A3B4_hR7_160_b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7808966', '2.1576985', '0.66253263', '0.48714429', '0.016681115', '0.16742874', '0.65664018'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.15682106 0.84317894 0.33032323] [0. 0. 0.66253263] [0.83692952 0.16307048 0.33049922]] spacegroup = 160 cell = [[4.7809, 0, 0], [-2.39045, 4.140380852953, 0], [0, 0, 10.3157]] ========================================= Step Time Energy fmax BFGS: 0 08:59:33 -143.863694 11.140406 BFGS: 1 08:59:34 -147.890868 6.461570 BFGS: 2 08:59:34 -149.933016 2.106437 BFGS: 3 08:59:34 -150.314420 2.135893 BFGS: 4 08:59:34 -150.511869 2.093959 BFGS: 5 08:59:34 -150.701446 2.021841 BFGS: 6 08:59:34 -150.886292 1.932774 BFGS: 7 08:59:34 -151.064855 1.833415 BFGS: 8 08:59:34 -151.235679 1.727859 BFGS: 9 08:59:34 -151.397662 1.618775 BFGS: 10 08:59:34 -151.550034 1.507921 BFGS: 11 08:59:34 -151.692292 1.396457 BFGS: 12 08:59:34 -151.824139 1.285144 BFGS: 13 08:59:34 -151.945421 1.174481 BFGS: 14 08:59:34 -152.056086 1.064791 BFGS: 15 08:59:34 -152.156149 0.956286 BFGS: 16 08:59:34 -152.245670 0.849099 BFGS: 17 08:59:34 -152.324738 0.743315 BFGS: 18 08:59:34 -152.393457 0.638985 BFGS: 19 08:59:34 -152.451946 0.536133 BFGS: 20 08:59:34 -152.500327 0.434770 BFGS: 21 08:59:34 -152.538724 0.334889 BFGS: 22 08:59:34 -152.567264 0.236470 BFGS: 23 08:59:34 -152.586066 0.139466 BFGS: 24 08:59:34 -152.595242 0.043766 BFGS: 25 08:59:34 -152.596261 0.011051 BFGS: 26 08:59:34 -152.596271 0.009512 BFGS: 27 08:59:34 -152.596293 0.004061 BFGS: 28 08:59:34 -152.596295 0.003202 BFGS: 29 08:59:34 -152.596297 0.000922 BFGS: 30 08:59:34 -152.596297 0.000308 BFGS: 31 08:59:34 -152.596297 0.000091 BFGS: 32 08:59:34 -152.596297 0.000030 BFGS: 33 08:59:34 -152.596297 0.000005 BFGS: 34 08:59:34 -152.596297 0.000001 BFGS: 35 08:59:34 -152.596297 0.000000 BFGS: 36 08:59:34 -152.596297 0.000000 BFGS: 37 08:59:34 -152.596297 0.000000 Minimization converged after 37 steps. Maximum force component: 4.91687249523192e-09 eV/Angstrom Maximum stress component: 3.1143406281463264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.72106003e-01 8.27893997e-01 3.30238092e-01] [1.72106003e-01 3.44212005e-01 3.30238092e-01] [6.55787995e-01 8.27893997e-01 3.30238092e-01] [8.38772669e-01 1.61227331e-01 6.63571426e-01] [8.38772669e-01 6.77545339e-01 6.63571426e-01] [3.22454661e-01 1.61227331e-01 6.63571426e-01] [5.05439336e-01 4.94560664e-01 9.96904759e-01] [5.05439336e-01 1.08786721e-02 9.96904759e-01] [9.89121328e-01 4.94560664e-01 9.96904759e-01] [2.57503482e-16 1.43454153e-16 6.63571426e-01] [6.66666667e-01 3.33333333e-01 9.96904759e-01] [3.33333333e-01 6.66666667e-01 3.30238092e-01] [8.49646227e-01 1.50353773e-01 3.30238092e-01] [8.49646227e-01 6.99292455e-01 3.30238092e-01] [3.00707545e-01 1.50353773e-01 3.30238092e-01] [5.16312894e-01 4.83687106e-01 6.63571426e-01] [5.16312894e-01 3.26257880e-02 6.63571426e-01] [9.67374212e-01 4.83687106e-01 6.63571426e-01] [1.82979561e-01 8.17020439e-01 9.96904759e-01] [1.82979561e-01 3.65959121e-01 9.96904759e-01] [6.34040879e-01 8.17020439e-01 9.96904759e-01]] cellpar = Cell([[5.043684292889678, -1.8167341728407106e-18, -7.702663472189895e-22], [-2.521842146444839, 4.367958726311015, -9.798738466904782e-18], [-1.6708689569904363e-21, 4.4408437061338443e-16, 10.31568449433639]]) forces = [[-1.22612318e-10 7.07902550e-11 4.48970999e-09] [-3.28419725e-26 -1.41580510e-10 4.48970999e-09] [ 1.22612318e-10 7.07902550e-11 4.48970999e-09] [-1.22612318e-10 7.07902550e-11 4.48970999e-09] [ 2.89737933e-26 -1.41580510e-10 4.48970999e-09] [ 1.22612318e-10 7.07902550e-11 4.48970999e-09] [-1.22612318e-10 7.07902550e-11 4.48970999e-09] [ 3.85261646e-26 -1.41580510e-10 4.48970999e-09] [ 1.22612318e-10 7.07902550e-11 4.48970999e-09] [ 7.96403731e-31 -2.11668574e-25 -4.91687250e-09] [ 1.23848877e-30 -2.11668574e-25 -4.91687250e-09] [ 1.07270688e-30 -2.11668574e-25 -4.91687250e-09] [ 9.88692171e-11 -5.70821691e-11 -2.85075249e-09] [-4.41361843e-27 1.14164338e-10 -2.85075249e-09] [-9.88692171e-11 -5.70821691e-11 -2.85075249e-09] [ 9.88692171e-11 -5.70821691e-11 -2.85075249e-09] [ 8.51107864e-27 1.14164338e-10 -2.85075249e-09] [-9.88692171e-11 -5.70821691e-11 -2.85075249e-09] [ 9.88692171e-11 -5.70821691e-11 -2.85075249e-09] [ 8.51107864e-27 1.14164338e-10 -2.85075249e-09] [-9.88692171e-11 -5.70821691e-11 -2.85075249e-09]] stress = [-3.11434063e-11 -3.11434063e-11 3.15245415e-20 1.34070600e-27 -5.04130392e-33 2.36862317e-27] energy per atom = -7.266490335372309 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0