element(s): ['B', 'C'] AFLOW prototype label: AB5_oI12_44_a_b2c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7219', '0.32428547', '0.48363745', '0.47554632', '0.17512193', '0.17237041', '0.71647805', '0.66848574', '0.45813783'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.47554632] [0. 0.5 0.17512193] [0.17237041 0. 0.71647805] [0.66848574 0. 0.45813783]] spacegroup = 44 cell = [[7.7219, 0, 0], [0, 2.5041, 0], [0, 0, 3.7346]] ========================================= Step Time Energy fmax BFGS: 0 09:25:30 -73.037948 2.1272 BFGS: 1 09:25:30 -73.192274 0.7976 BFGS: 2 09:25:30 -73.243808 0.8212 BFGS: 3 09:25:30 -73.270658 0.7726 BFGS: 4 09:25:30 -73.297010 0.6567 BFGS: 5 09:25:30 -73.323317 0.5105 BFGS: 6 09:25:30 -73.347424 0.3756 BFGS: 7 09:25:30 -73.368844 0.3129 BFGS: 8 09:25:30 -73.384831 0.1929 BFGS: 9 09:25:30 -73.391488 0.2301 BFGS: 10 09:25:30 -73.392757 0.2236 BFGS: 11 09:25:30 -73.396002 0.1894 BFGS: 12 09:25:30 -73.399512 0.1674 BFGS: 13 09:25:30 -73.405888 0.1995 BFGS: 14 09:25:30 -73.410836 0.1361 BFGS: 15 09:25:30 -73.412760 0.0962 BFGS: 16 09:25:30 -73.413148 0.0884 BFGS: 17 09:25:30 -73.413372 0.0794 BFGS: 18 09:25:30 -73.413851 0.0609 BFGS: 19 09:25:30 -73.414588 0.0618 BFGS: 20 09:25:30 -73.415438 0.0572 BFGS: 21 09:25:30 -73.415961 0.0317 BFGS: 22 09:25:30 -73.416131 0.0208 BFGS: 23 09:25:30 -73.416166 0.0090 BFGS: 24 09:25:30 -73.416174 0.0022 BFGS: 25 09:25:30 -73.416175 0.0005 BFGS: 26 09:25:30 -73.416175 0.0001 BFGS: 27 09:25:30 -73.416175 0.0000 BFGS: 28 09:25:30 -73.416175 0.0000 BFGS: 29 09:25:30 -73.416175 0.0000 BFGS: 30 09:25:30 -73.416175 0.0000 BFGS: 31 09:25:30 -73.416175 0.0000 BFGS: 32 09:25:30 -73.416175 0.0000 Minimization converged after 32 steps. Maximum force component: 3.8628114318317586e-09 eV/Angstrom Maximum stress component: 2.517337526163045e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.62290288e-01] [5.00000000e-01 5.00000000e-01 9.62290288e-01] [0.00000000e+00 5.00000000e-01 1.91888671e-01] [5.00000000e-01 0.00000000e+00 6.91888671e-01] [1.71911011e-01 6.67644129e-36 7.15470177e-01] [8.28088989e-01 0.00000000e+00 7.15470177e-01] [6.71911011e-01 5.00000000e-01 2.15470177e-01] [3.28088989e-01 5.00000000e-01 2.15470177e-01] [6.67628112e-01 7.75864387e-37 4.57390349e-01] [3.32371888e-01 2.35263887e-38 4.57390349e-01] [1.67628112e-01 5.00000000e-01 9.57390349e-01] [8.32371888e-01 5.00000000e-01 9.57390349e-01]] cellpar = Cell([7.818901122101638, 2.5945080901058324, 3.699627080519136]) forces = [[ 0.00000000e+00 0.00000000e+00 3.72607756e-09] [ 0.00000000e+00 0.00000000e+00 3.72607756e-09] [ 0.00000000e+00 0.00000000e+00 -1.44302159e-09] [ 0.00000000e+00 0.00000000e+00 -1.44302159e-09] [-3.86281143e-09 0.00000000e+00 -1.58245123e-09] [ 3.86281143e-09 0.00000000e+00 -1.58245123e-09] [-3.86281143e-09 1.27919125e-31 -1.58245123e-09] [ 3.86281143e-09 -1.27919125e-31 -1.58245123e-09] [-9.78670306e-10 3.83757375e-31 4.40923588e-10] [ 9.78670306e-10 -5.11676500e-31 4.40923588e-10] [-9.78670306e-10 -5.11676500e-31 4.40923588e-10] [ 9.78670306e-10 -2.55838250e-31 4.40923588e-10]] stress = [ 1.99768699e-10 -1.34575924e-10 -2.51733753e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.118014566928683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0