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 13:02:48 -49.551317 1.861528 BFGS: 1 13:02:48 -49.632830 0.794092 BFGS: 2 13:02:48 -49.673022 0.735400 BFGS: 3 13:02:48 -49.699109 0.626257 BFGS: 4 13:02:48 -49.726743 0.522772 BFGS: 5 13:02:48 -49.743431 0.341212 BFGS: 6 13:02:48 -49.753390 0.236459 BFGS: 7 13:02:48 -49.757872 0.176232 BFGS: 8 13:02:48 -49.759475 0.128555 BFGS: 9 13:02:48 -49.760227 0.119742 BFGS: 10 13:02:48 -49.760957 0.108337 BFGS: 11 13:02:48 -49.762039 0.141533 BFGS: 12 13:02:48 -49.763452 0.183639 BFGS: 13 13:02:48 -49.764620 0.142225 BFGS: 14 13:02:48 -49.765171 0.059881 BFGS: 15 13:02:48 -49.765381 0.047780 BFGS: 16 13:02:48 -49.765508 0.045395 BFGS: 17 13:02:48 -49.765621 0.040611 BFGS: 18 13:02:48 -49.765724 0.034006 BFGS: 19 13:02:49 -49.765842 0.041223 BFGS: 20 13:02:49 -49.765967 0.044083 BFGS: 21 13:02:49 -49.766049 0.026003 BFGS: 22 13:02:49 -49.766072 0.006759 BFGS: 23 13:02:49 -49.766074 0.000985 BFGS: 24 13:02:49 -49.766074 0.000118 BFGS: 25 13:02:49 -49.766074 0.000019 BFGS: 26 13:02:49 -49.766074 0.000004 BFGS: 27 13:02:49 -49.766074 0.000001 BFGS: 28 13:02:49 -49.766074 0.000000 BFGS: 29 13:02:49 -49.766074 0.000000 BFGS: 30 13:02:49 -49.766074 0.000000 BFGS: 31 13:02:49 -49.766074 0.000000 BFGS: 32 13:02:49 -49.766074 0.000000 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