element(s): ['B', 'C', 'N'] AFLOW prototype label: A3B10C3_oP32_51_2ef_e3f3k_ek Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9862', '0.62783301', '1.085773', '0.3435412', '0.0049706804', '0.8367538', '0.51886648', '0.50762995', '0.83716347', '0.33378711', '0.0038039552', '0.24528825', '0.59553738', '0.74107126', '0.08906855', '0.74096808', '0.25295495', '0.24861964', '0.75462604'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N'] representative atom coordinates = [[0.25 0. 0.3435412 ] [0.25 0. 0.00497068] [0.25 0.5 0.50762995] [0.25 0. 0.8367538 ] [0.25 0.5 0.83716347] [0.25 0.5 0.33378711] [0.25 0.5 0.00380396] [0.25 0.24528825 0.59553738] [0.25 0.74107126 0.08906855] [0.25 0.74096808 0.25295495] [0.25 0. 0.51886648] [0.25 0.24861964 0.75462604]] spacegroup = 51 cell = [[7.9862, 0, 0], [0, 5.014, 0], [0, 0, 8.6712]] ========================================= Step Time Energy fmax BFGS: 0 16:09:38 -229.386002 4.8162 BFGS: 1 16:09:38 -230.046891 0.9717 BFGS: 2 16:09:38 -230.112909 0.8099 BFGS: 3 16:09:38 -230.154663 0.7327 BFGS: 4 16:09:38 -230.202520 0.6530 BFGS: 5 16:09:38 -230.238804 0.5924 BFGS: 6 16:09:38 -230.283567 0.5008 BFGS: 7 16:09:38 -230.326492 0.4505 BFGS: 8 16:09:38 -230.365186 0.3873 BFGS: 9 16:09:38 -230.397472 0.2818 BFGS: 10 16:09:38 -230.421092 0.1727 BFGS: 11 16:09:38 -230.433915 0.0840 BFGS: 12 16:09:38 -230.435699 0.0406 BFGS: 13 16:09:38 -230.436113 0.0262 BFGS: 14 16:09:38 -230.436253 0.0134 BFGS: 15 16:09:38 -230.436263 0.0050 BFGS: 16 16:09:38 -230.436265 0.0041 BFGS: 17 16:09:38 -230.436267 0.0035 BFGS: 18 16:09:38 -230.436267 0.0032 BFGS: 19 16:09:38 -230.436268 0.0031 BFGS: 20 16:09:38 -230.436270 0.0027 BFGS: 21 16:09:38 -230.436272 0.0040 BFGS: 22 16:09:38 -230.436275 0.0035 BFGS: 23 16:09:38 -230.436275 0.0017 BFGS: 24 16:09:38 -230.436276 0.0004 BFGS: 25 16:09:38 -230.436276 0.0002 BFGS: 26 16:09:38 -230.436276 0.0001 BFGS: 27 16:09:38 -230.436276 0.0000 BFGS: 28 16:09:39 -230.436276 0.0000 BFGS: 29 16:09:39 -230.436276 0.0000 BFGS: 30 16:09:39 -230.436276 0.0000 BFGS: 31 16:09:39 -230.436276 0.0000 BFGS: 32 16:09:39 -230.436276 0.0000 BFGS: 33 16:09:39 -230.436276 0.0000 Minimization converged after 33 steps. Maximum force component: 3.3621765788138802e-09 eV/Angstrom Maximum stress component: 3.194950282694738e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 5.06525216e-35 3.45166564e-01] [7.50000000e-01 0.00000000e+00 6.54833436e-01] [2.50000000e-01 0.00000000e+00 5.58630464e-03] [7.50000000e-01 2.07475657e-35 9.94413695e-01] [2.50000000e-01 5.00000000e-01 5.07270510e-01] [7.50000000e-01 5.00000000e-01 4.92729490e-01] [2.50000000e-01 0.00000000e+00 8.33092204e-01] [7.50000000e-01 9.17291966e-36 1.66907796e-01] [2.50000000e-01 5.00000000e-01 8.38849995e-01] [7.50000000e-01 5.00000000e-01 1.61150005e-01] [2.50000000e-01 5.00000000e-01 3.35183780e-01] [7.50000000e-01 5.00000000e-01 6.64816220e-01] [2.50000000e-01 5.00000000e-01 4.02144338e-03] [7.50000000e-01 5.00000000e-01 9.95978557e-01] [2.50000000e-01 2.41541559e-01 5.94094412e-01] [2.50000000e-01 7.58458441e-01 5.94094412e-01] [7.50000000e-01 2.41541559e-01 4.05905588e-01] [7.50000000e-01 7.58458441e-01 4.05905588e-01] [2.50000000e-01 7.41548119e-01 9.07191438e-02] [2.50000000e-01 2.58451881e-01 9.07191438e-02] [7.50000000e-01 7.41548119e-01 9.09280856e-01] [7.50000000e-01 2.58451881e-01 9.09280856e-01] [2.50000000e-01 7.42929952e-01 2.53910027e-01] [2.50000000e-01 2.57070048e-01 2.53910027e-01] [7.50000000e-01 7.42929952e-01 7.46089973e-01] [7.50000000e-01 2.57070048e-01 7.46089973e-01] [2.50000000e-01 6.31408658e-36 5.10500951e-01] [7.50000000e-01 0.00000000e+00 4.89499049e-01] [2.50000000e-01 2.51216531e-01 7.56885785e-01] [2.50000000e-01 7.48783469e-01 7.56885785e-01] [7.50000000e-01 2.51216531e-01 2.43114215e-01] [7.50000000e-01 7.48783469e-01 2.43114215e-01]] cellpar = Cell([[7.986200000000001, -5.444812341851271e-36, 0.0], [1.563927986836831e-36, 5.080312432497919, 0.0], [0.0, 0.0, 8.78514844699323]]) forces = [[-6.15234469e-33 4.19453085e-69 -7.39884362e-10] [ 0.00000000e+00 0.00000000e+00 7.39884362e-10] [-2.46093788e-32 1.67781234e-68 9.21152654e-10] [ 0.00000000e+00 0.00000000e+00 -9.21152654e-10] [ 0.00000000e+00 0.00000000e+00 -3.21266336e-09] [ 0.00000000e+00 0.00000000e+00 3.21266336e-09] [ 0.00000000e+00 0.00000000e+00 1.15515653e-09] [-7.71076030e-68 -2.50478742e-31 -1.15515653e-09] [ 2.46093788e-32 -1.67781234e-68 -2.33582392e-09] [ 0.00000000e+00 0.00000000e+00 2.33582392e-09] [-7.38281363e-32 5.03343702e-68 2.53645027e-09] [ 4.92187575e-32 -3.35562468e-68 -2.53645027e-09] [ 2.46093788e-32 -1.67781234e-68 3.36217658e-09] [ 0.00000000e+00 0.00000000e+00 -3.36217658e-09] [-4.92187575e-32 -1.40292136e-09 9.10374655e-10] [ 3.69140681e-32 1.40292136e-09 9.10374655e-10] [-1.47656273e-31 -1.40292136e-09 -9.10374655e-10] [ 9.84375150e-32 1.40292136e-09 -9.10374655e-10] [ 3.58810255e-48 1.16557042e-11 -9.59754618e-10] [ 2.46093788e-32 -1.16557042e-11 -9.59754618e-10] [ 3.58810255e-48 1.16557042e-11 9.59754618e-10] [-3.58810255e-48 -1.16557042e-11 9.59754618e-10] [ 1.23046894e-32 1.11008848e-09 -2.80715229e-10] [-2.46093788e-32 -1.11008848e-09 -2.80715229e-10] [ 7.38281363e-32 1.11008848e-09 2.80715229e-10] [-3.41730644e-46 -1.11008848e-09 2.80715229e-10] [ 2.46093788e-32 -1.67781234e-68 -8.24948998e-11] [ 0.00000000e+00 0.00000000e+00 8.24948998e-11] [ 9.84375150e-32 5.90952200e-10 -4.71936351e-10] [ 1.47656273e-31 -5.90952200e-10 -4.71936351e-10] [ 1.81919261e-46 5.90952200e-10 4.71936351e-10] [ 1.96875030e-31 -5.90952200e-10 4.71936351e-10]] stress = [ 7.08224104e-32 3.19495028e-11 -2.75014738e-11 0.00000000e+00 0.00000000e+00 6.07602919e-34] energy per atom = -7.201133614148857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0