element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_187_jk_adjk Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7841', '1.5753642', '0.17633586', '0.49655183', '0.50994763', '0.82982853'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.17633586 0.82366414 0. ] [0.50994763 0.49005237 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.49655183 0.50344817 0. ] [0.82982853 0.17017147 0.5 ]] spacegroup = 187 cell = [[4.7841, 0, 0], [-2.39205, 4.1431521342451, 0], [0, 0, 7.5367]] ========================================= Step Time Energy fmax BFGS: 0 01:12:16 -95.983522 11.1612 BFGS: 1 01:12:16 -98.641591 6.5067 BFGS: 2 01:12:16 -100.034091 2.0145 BFGS: 3 01:12:16 -100.354968 2.0010 BFGS: 4 01:12:16 -100.536232 1.9096 BFGS: 5 01:12:16 -100.707571 1.7854 BFGS: 6 01:12:16 -100.870817 1.6428 BFGS: 7 01:12:16 -101.023140 1.4897 BFGS: 8 01:12:16 -101.162378 1.3311 BFGS: 9 01:12:16 -101.287187 1.1704 BFGS: 10 01:12:16 -101.396811 1.0095 BFGS: 11 01:12:16 -101.490885 0.8499 BFGS: 12 01:12:16 -101.569290 0.6923 BFGS: 13 01:12:16 -101.632062 0.5372 BFGS: 14 01:12:16 -101.679325 0.3849 BFGS: 15 01:12:16 -101.711249 0.2355 BFGS: 16 01:12:16 -101.728014 0.0981 BFGS: 17 01:12:16 -101.730851 0.0133 BFGS: 18 01:12:16 -101.730861 0.0063 BFGS: 19 01:12:16 -101.730865 0.0007 BFGS: 20 01:12:16 -101.730865 0.0002 BFGS: 21 01:12:16 -101.730865 0.0001 BFGS: 22 01:12:16 -101.730865 0.0000 BFGS: 23 01:12:16 -101.730865 0.0000 BFGS: 24 01:12:16 -101.730865 0.0000 BFGS: 25 01:12:16 -101.730865 0.0000 BFGS: 26 01:12:16 -101.730865 0.0000 BFGS: 27 01:12:16 -101.730865 0.0000 Minimization converged after 27 steps. Maximum force component: 6.853672587102069e-09 eV/Angstrom Maximum stress component: 1.8130755016109565e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.61227331e-01 8.38772669e-01 0.00000000e+00] [1.61227331e-01 3.22454661e-01 0.00000000e+00] [6.77545339e-01 8.38772669e-01 0.00000000e+00] [4.94560664e-01 5.05439336e-01 5.00000000e-01] [4.94560664e-01 9.89121328e-01 5.00000000e-01] [1.08786721e-02 5.05439336e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 4.61393019e-70] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [4.83687106e-01 5.16312894e-01 1.16155067e-36] [4.83687106e-01 9.67374212e-01 2.16016207e-36] [3.26257880e-02 5.16312894e-01 0.00000000e+00] [8.17020439e-01 1.82979561e-01 5.00000000e-01] [8.17020439e-01 6.34040879e-01 5.00000000e-01] [3.65959121e-01 1.82979561e-01 5.00000000e-01]] cellpar = Cell([[5.043684292948202, -2.1757097492188897e-17, 2.2118765509973568e-37], [-2.521842146474101, 4.367958726361697, -2.211875258236552e-37], [-6.756011944843805e-36, 3.916844090730758e-36, 7.5367]]) forces = [[ 1.84578362e-09 -1.06566367e-09 1.07927567e-46] [ 8.30878114e-26 2.13132734e-09 -5.39637362e-47] [-1.84578362e-09 -1.06566367e-09 -5.39638309e-47] [-1.35684511e-09 7.83374891e-10 -7.93381144e-47] [-1.56350428e-25 -1.56674978e-09 3.96690224e-47] [ 1.35684511e-09 7.83374891e-10 3.96690920e-47] [-3.31563780e-30 1.14857062e-30 -1.74486260e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.33085956e-09 -3.07777320e-09 3.11708640e-46] [-3.47993239e-25 6.15554640e-09 -1.55854184e-46] [-5.33085956e-09 -3.07777320e-09 -1.55854457e-46] [-5.93545457e-09 3.42683629e-09 -3.47060817e-46] [-1.23235748e-24 -6.85367259e-09 1.73530256e-46] [ 5.93545457e-09 3.42683629e-09 1.73530561e-46]] stress = [ 1.81307550e-11 1.81307550e-11 -1.52317986e-53 -4.99228582e-34 -8.64689269e-34 -9.95285757e-27] energy per atom = -7.266490335372308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0