element(s): ['B', 'N'] AFLOW prototype label: AB_tP8_131_j_l Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1294', '0.28730256', '0.71602778', '0.71577242'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.71602778 0. 0. ] [0.71577242 0. 0.5 ]] spacegroup = 131 cell = [[9.1294, 0, 0], [0, 9.1294, 0], [0, 0, 2.6229]] ========================================= Step Time Energy fmax BFGS: 0 12:07:05 -48.196329 5.632761 BFGS: 1 12:07:05 -48.459005 4.874836 BFGS: 2 12:07:05 -48.684728 4.149193 BFGS: 3 12:07:05 -48.875222 3.454478 BFGS: 4 12:07:05 -49.032310 2.789092 BFGS: 5 12:07:05 -49.158068 2.150856 BFGS: 6 12:07:05 -49.255187 1.536257 BFGS: 7 12:07:05 -49.327709 0.938735 BFGS: 8 12:07:05 -49.382452 0.401499 BFGS: 9 12:07:05 -49.430134 0.534222 BFGS: 10 12:07:05 -49.480552 0.937488 BFGS: 11 12:07:05 -49.535928 1.694235 BFGS: 12 12:07:05 -49.597032 2.651027 BFGS: 13 12:07:05 -49.694706 2.915013 BFGS: 14 12:07:05 -49.895835 3.014972 BFGS: 15 12:07:05 -50.041440 2.847619 BFGS: 16 12:07:05 -50.169954 2.537843 BFGS: 17 12:07:05 -50.285226 2.152475 BFGS: 18 12:07:05 -50.381466 1.734343 BFGS: 19 12:07:05 -50.457111 1.279870 BFGS: 20 12:07:05 -50.509158 0.785263 BFGS: 21 12:07:05 -50.529244 0.496214 BFGS: 22 12:07:05 -50.530624 0.491982 BFGS: 23 12:07:05 -50.540261 0.079305 BFGS: 24 12:07:05 -50.540245 0.093120 BFGS: 25 12:07:05 -50.540323 0.000266 BFGS: 26 12:07:05 -50.540323 0.000019 BFGS: 27 12:07:05 -50.540323 0.000000 BFGS: 28 12:07:05 -50.540323 0.000000 Minimization converged after 28 steps. Maximum force component: 4.0962537536568966e-09 eV/Angstrom Maximum stress component: 1.485770619117841e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.33577373e-01 0.00000000e+00 0.00000000e+00] [2.66422627e-01 3.58529479e-35 0.00000000e+00] [0.00000000e+00 7.33577373e-01 5.00000000e-01] [3.30076819e-35 2.66422627e-01 5.00000000e-01] [6.98222827e-01 1.68697640e-34 5.00000000e-01] [3.01777173e-01 1.68697640e-34 5.00000000e-01] [2.36237635e-36 6.98222827e-01 0.00000000e+00] [0.00000000e+00 3.01777173e-01 0.00000000e+00]] cellpar = Cell([[9.133168400215862, 1.401208405966525e-35, 1.4701680953268514e-31], [-2.1887191837944535e-35, 9.133168400215864, -2.5296496173158207e-17], [3.744806253139284e-32, -8.11859710837438e-18, 2.676894642486347]]) forces = [[-4.09625375e-09 -6.28036505e-45 -6.59374854e-41] [ 4.09625375e-09 6.28192734e-45 6.59374854e-41] [ 9.81490969e-45 -4.09625375e-09 1.13455388e-26] [-9.81959657e-45 4.09625375e-09 -1.13455388e-26] [ 4.09625319e-09 6.28515183e-45 -3.29952739e-32] [-4.09625319e-09 -6.28348947e-45 -6.59374764e-41] [-9.81490835e-45 4.09625319e-09 -1.13455703e-26] [ 9.81647064e-45 -4.09625319e-09 1.13455538e-26]] stress = [ 1.18469870e-11 1.18469870e-11 -1.48577062e-11 1.79875167e-27 2.52079611e-34 -8.20271765e-51] energy per atom = -6.31754040549194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0