element(s): ['B', 'C'] AFLOW prototype label: AB7_oP8_25_a_bcdef Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1245', '0.49076007', '0.71878232', '0.34398855', '0.63805088', '0.35539998', '0.59810497', '0.25846126', '0.10141967', '0.25424919', '0.85810814'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.34398855] [0. 0.5 0.63805088] [0.5 0. 0.35539998] [0.5 0.5 0.59810497] [0.25846126 0. 0.10141967] [0.25424919 0.5 0.85810814]] spacegroup = 25 cell = [[5.1245, 0, 0], [0, 2.5149, 0], [0, 0, 3.6834]] ========================================= Step Time Energy fmax BFGS: 0 09:31:41 -49.551317 1.8615 BFGS: 1 09:31:41 -49.632830 0.7941 BFGS: 2 09:31:41 -49.673022 0.7354 BFGS: 3 09:31:41 -49.699109 0.6263 BFGS: 4 09:31:41 -49.726743 0.5228 BFGS: 5 09:31:41 -49.743431 0.3412 BFGS: 6 09:31:41 -49.753390 0.2365 BFGS: 7 09:31:41 -49.757872 0.1762 BFGS: 8 09:31:41 -49.759475 0.1286 BFGS: 9 09:31:41 -49.760227 0.1197 BFGS: 10 09:31:41 -49.760957 0.1083 BFGS: 11 09:31:41 -49.762039 0.1415 BFGS: 12 09:31:41 -49.763452 0.1836 BFGS: 13 09:31:41 -49.764620 0.1422 BFGS: 14 09:31:41 -49.765171 0.0599 BFGS: 15 09:31:41 -49.765381 0.0478 BFGS: 16 09:31:41 -49.765508 0.0454 BFGS: 17 09:31:41 -49.765621 0.0406 BFGS: 18 09:31:41 -49.765724 0.0340 BFGS: 19 09:31:41 -49.765842 0.0412 BFGS: 20 09:31:41 -49.765967 0.0441 BFGS: 21 09:31:41 -49.766049 0.0260 BFGS: 22 09:31:41 -49.766072 0.0068 BFGS: 23 09:31:41 -49.766074 0.0010 BFGS: 24 09:31:41 -49.766074 0.0001 BFGS: 25 09:31:41 -49.766074 0.0000 BFGS: 26 09:31:41 -49.766074 0.0000 BFGS: 27 09:31:41 -49.766074 0.0000 BFGS: 28 09:31:41 -49.766074 0.0000 BFGS: 29 09:31:41 -49.766074 0.0000 BFGS: 30 09:31:41 -49.766074 0.0000 BFGS: 31 09:31:41 -49.766074 0.0000 BFGS: 32 09:31:41 -49.766074 0.0000 Minimization converged after 32 steps. Maximum force component: 9.077673834845257e-09 eV/Angstrom Maximum stress component: 2.2454422254921745e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.53031610e-01] [0.00000000e+00 5.00000000e-01 6.22745339e-01] [5.00000000e-01 0.00000000e+00 3.59109094e-01] [5.00000000e-01 5.00000000e-01 6.04750379e-01] [2.58030912e-01 6.35501454e-37 1.00748269e-01] [7.41969088e-01 0.00000000e+00 1.00748269e-01] [2.52751727e-01 5.00000000e-01 8.56733520e-01] [7.47248273e-01 5.00000000e-01 8.56733520e-01]] cellpar = Cell([5.197186500134434, 2.5908460700074087, 3.684969355849442]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.92240085e-09] [ 0.00000000e+00 0.00000000e+00 -3.80645948e-09] [ 0.00000000e+00 0.00000000e+00 -1.35493539e-09] [ 0.00000000e+00 0.00000000e+00 -9.07767383e-09] [-1.57317043e-09 0.00000000e+00 8.00036187e-09] [ 1.57317043e-09 0.00000000e+00 8.00036187e-09] [-2.84114676e-09 0.00000000e+00 1.08037337e-09] [ 2.84114676e-09 0.00000000e+00 1.08037337e-09]] stress = [ 2.24544223e-10 -2.10625499e-10 -1.45600265e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.220759224124977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0