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 16:27:13 -58.962478 1.5307 BFGS: 1 16:27:13 -59.116596 1.1626 BFGS: 2 16:27:13 -59.259030 1.0564 BFGS: 3 16:27:13 -59.323789 0.8830 BFGS: 4 16:27:13 -59.409303 0.6189 BFGS: 5 16:27:13 -59.458791 0.3437 BFGS: 6 16:27:13 -59.471491 0.1421 BFGS: 7 16:27:13 -59.474114 0.1483 BFGS: 8 16:27:13 -59.483272 0.1976 BFGS: 9 16:27:13 -59.484944 0.1656 BFGS: 10 16:27:13 -59.485657 0.1315 BFGS: 11 16:27:13 -59.486503 0.0924 BFGS: 12 16:27:13 -59.488105 0.0900 BFGS: 13 16:27:13 -59.489535 0.0701 BFGS: 14 16:27:13 -59.490162 0.0363 BFGS: 15 16:27:13 -59.490278 0.0227 BFGS: 16 16:27:13 -59.490306 0.0180 BFGS: 17 16:27:13 -59.490356 0.0138 BFGS: 18 16:27:13 -59.490443 0.0177 BFGS: 19 16:27:13 -59.490543 0.0170 BFGS: 20 16:27:13 -59.490601 0.0105 BFGS: 21 16:27:13 -59.490617 0.0109 BFGS: 22 16:27:13 -59.490625 0.0109 BFGS: 23 16:27:13 -59.490639 0.0102 BFGS: 24 16:27:13 -59.490662 0.0106 BFGS: 25 16:27:13 -59.490687 0.0087 BFGS: 26 16:27:13 -59.490699 0.0034 BFGS: 27 16:27:13 -59.490700 0.0005 BFGS: 28 16:27:13 -59.490701 0.0000 BFGS: 29 16:27:13 -59.490701 0.0000 BFGS: 30 16:27:13 -59.490701 0.0000 BFGS: 31 16:27:13 -59.490701 0.0000 BFGS: 32 16:27:13 -59.490701 0.0000 BFGS: 33 16:27:13 -59.490701 0.0000 BFGS: 34 16:27:13 -59.490701 0.0000 Minimization converged after 34 steps. Maximum force component: 3.285144903715345e-09 eV/Angstrom Maximum stress component: 1.8557633682697276e-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([[4.759019881361527, -3.5520529187989307e-35, 0.0], [-1.7064366189828261e-35, 2.5790178226592113, 0.0], [0.0, 0.0, 4.12103718164527]]) forces = [[-3.04889707e-09 5.08621584e-31 3.16554437e-09] [ 3.04889707e-09 -2.27564583e-44 3.16554437e-09] [ 3.04889707e-09 5.08621584e-31 -3.16554437e-09] [-3.04889707e-09 -1.27155396e-31 -3.16554437e-09] [ 3.28514490e-09 1.52586475e-30 3.21539692e-09] [-3.28514490e-09 -2.54310792e-31 3.21539692e-09] [-3.28514490e-09 2.45197726e-44 -3.21539692e-09] [ 3.28514490e-09 5.08621584e-31 -3.21539692e-09]] stress = [-9.70674350e-11 -1.85576337e-10 1.21249777e-10 0.00000000e+00 0.00000000e+00 -2.00853125e-33] energy per atom = -7.43633756694798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0