element(s): ['B', 'N'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8893', '0.52995316', '0.87709897', '0.34049326', '0.092227347', '0.67766328', '0.10799456'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.34049326 0.25 0.09222735] [0.67766328 0.25 0.10799456]] spacegroup = 62 cell = [[4.8893, 0, 0], [0, 2.5911, 0], [0, 0, 4.2884]] ========================================= Step Time Energy fmax BFGS: 0 15:47:06 -58.962478 1.530737 BFGS: 1 15:47:06 -59.116596 1.162637 BFGS: 2 15:47:07 -59.259030 1.056376 BFGS: 3 15:47:07 -59.323789 0.882957 BFGS: 4 15:47:07 -59.409303 0.618870 BFGS: 5 15:47:07 -59.458791 0.343680 BFGS: 6 15:47:07 -59.471491 0.142112 BFGS: 7 15:47:07 -59.474114 0.148307 BFGS: 8 15:47:07 -59.483272 0.197623 BFGS: 9 15:47:07 -59.484944 0.165600 BFGS: 10 15:47:07 -59.485657 0.131535 BFGS: 11 15:47:07 -59.486503 0.092444 BFGS: 12 15:47:07 -59.488105 0.090006 BFGS: 13 15:47:07 -59.489535 0.070071 BFGS: 14 15:47:07 -59.490162 0.036283 BFGS: 15 15:47:08 -59.490278 0.022677 BFGS: 16 15:47:08 -59.490306 0.018045 BFGS: 17 15:47:08 -59.490356 0.013797 BFGS: 18 15:47:08 -59.490443 0.017710 BFGS: 19 15:47:08 -59.490543 0.016986 BFGS: 20 15:47:08 -59.490601 0.010453 BFGS: 21 15:47:08 -59.490617 0.010890 BFGS: 22 15:47:08 -59.490625 0.010928 BFGS: 23 15:47:08 -59.490639 0.010160 BFGS: 24 15:47:08 -59.490662 0.010628 BFGS: 25 15:47:08 -59.490687 0.008672 BFGS: 26 15:47:08 -59.490699 0.003421 BFGS: 27 15:47:08 -59.490700 0.000477 BFGS: 28 15:47:08 -59.490701 0.000040 BFGS: 29 15:47:08 -59.490701 0.000004 BFGS: 30 15:47:08 -59.490701 0.000000 BFGS: 31 15:47:08 -59.490701 0.000000 BFGS: 32 15:47:09 -59.490701 0.000000 BFGS: 33 15:47:09 -59.490701 0.000000 BFGS: 34 15:47:09 -59.490701 0.000000 Minimization converged after 34 steps. Maximum force component: 3.285156371984043e-09 eV/Angstrom Maximum stress component: 1.8557776436669808e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[0.33484556 0.25 0.10132718] [0.16515444 0.75 0.60132718] [0.66515444 0.75 0.89867282] [0.83484556 0.25 0.39867282] [0.66515444 0.25 0.10132718] [0.83484556 0.75 0.60132718] [0.33484556 0.75 0.89867282] [0.16515444 0.25 0.39867282]] cellpar = Cell([[4.759019881361529, -3.1813722016869516e-35, 0.0], [5.3528161928703406e-36, 2.579017822659211, 0.0], [0.0, 0.0, 4.121037181645269]]) forces = [[-3.04890314e-09 5.08621584e-31 3.16556744e-09] [ 3.04890314e-09 -2.03817087e-44 3.16556744e-09] [ 3.04890314e-09 -2.03817087e-44 -3.16556744e-09] [-3.04890314e-09 2.03817087e-44 -3.16556744e-09] [ 3.28515637e-09 2.54310792e-31 3.21542289e-09] [-3.28515637e-09 -5.08621584e-31 3.21542289e-09] [-3.28515637e-09 2.19610454e-44 -3.21542289e-09] [ 3.28515637e-09 -2.19610454e-44 -3.21542289e-09]] stress = [-9.70658459e-11 -1.85577764e-10 1.21250664e-10 0.00000000e+00 0.00000000e+00 1.00426562e-33] energy per atom = -7.436337566947981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0