element(s): ['B', 'C'] AFLOW prototype label: AB7_hP8_156_b_4ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5356', '3.3601514', '0.24492455', '0.42631664', '0.93646395', '0.76101855', '0.67747628', '0.48775727', '8.8222396e-05', '0.18348453'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 6.7747628e-01] [0.0000000e+00 0.0000000e+00 2.4492455e-01] [0.0000000e+00 0.0000000e+00 4.2631664e-01] [0.0000000e+00 0.0000000e+00 9.3646395e-01] [0.0000000e+00 0.0000000e+00 7.6101855e-01] [3.3333333e-01 6.6666667e-01 4.8775727e-01] [6.6666667e-01 3.3333333e-01 8.8222396e-05] [6.6666667e-01 3.3333333e-01 1.8348453e-01]] spacegroup = 156 cell = [[2.5356, 0, 0], [-1.2678, 2.1958940138358, 0], [0, 0, 8.52]] ========================================= Step Time Energy fmax BFGS: 0 16:32:02 -49.533289 1.903964 BFGS: 1 16:32:02 -49.598793 0.724334 BFGS: 2 16:32:02 -49.628595 0.671390 BFGS: 3 16:32:02 -49.679107 0.733935 BFGS: 4 16:32:02 -49.704564 0.778307 BFGS: 5 16:32:02 -49.720532 0.428221 BFGS: 6 16:32:02 -49.726126 0.244489 BFGS: 7 16:32:02 -49.729215 0.241436 BFGS: 8 16:32:02 -49.731663 0.163365 BFGS: 9 16:32:02 -49.732614 0.101216 BFGS: 10 16:32:02 -49.733038 0.093088 BFGS: 11 16:32:02 -49.733460 0.081599 BFGS: 12 16:32:02 -49.733981 0.078803 BFGS: 13 16:32:02 -49.734372 0.066971 BFGS: 14 16:32:02 -49.734510 0.025043 BFGS: 15 16:32:02 -49.734535 0.011818 BFGS: 16 16:32:02 -49.734542 0.007803 BFGS: 17 16:32:02 -49.734546 0.004157 BFGS: 18 16:32:02 -49.734547 0.001278 BFGS: 19 16:32:02 -49.734547 0.000475 BFGS: 20 16:32:02 -49.734547 0.000127 BFGS: 21 16:32:02 -49.734547 0.000029 BFGS: 22 16:32:02 -49.734547 0.000003 BFGS: 23 16:32:02 -49.734547 0.000000 BFGS: 24 16:32:02 -49.734547 0.000000 BFGS: 25 16:32:02 -49.734547 0.000000 Minimization converged after 25 steps. Maximum force component: 8.252951877452121e-09 eV/Angstrom Maximum stress component: 1.6306634234262706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.80099268e-01] [9.99999997e-01 3.33333341e-09 2.44894265e-01] [9.99999997e-01 3.33333341e-09 4.30877662e-01] [9.99999997e-01 3.33333341e-09 9.36929729e-01] [9.99999997e-01 3.33333341e-09 7.53298064e-01] [3.33333330e-01 6.66666670e-01 4.89156351e-01] [6.66666663e-01 3.33333337e-01 9.98392408e-01] [6.66666663e-01 3.33333337e-01 1.83882245e-01]] cellpar = Cell([[2.5924372944687, 5.130701255067857e-18, 3.636579299467378e-40], [-1.29621864723435, 2.2451165547280936, -1.0262974807947174e-38], [1.1996245873944572e-39, 3.301210278888797e-39, 8.521517447909641]]) forces = [[ 1.09997418e-48 3.02698535e-48 7.81365206e-09] [ 6.18332222e-49 1.70156956e-48 4.39231479e-09] [-8.44817444e-50 -2.32482733e-49 -6.00114958e-10] [ 9.46574399e-49 2.60484919e-48 6.72397877e-09] [-9.93646590e-49 -2.73438572e-48 -7.05835546e-09] [-1.16181702e-48 -3.19716878e-48 -8.25295188e-09] [-3.20495889e-49 -8.81962852e-49 -2.27663832e-09] [-1.04438445e-49 -2.87400967e-49 -7.41877115e-10]] stress = [ 1.63066342e-10 1.63066342e-10 -7.74509766e-11 1.04041633e-47 3.73437252e-48 -3.76887954e-26] energy per atom = -6.216818365691025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0