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: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_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 09:25:28 -95.033367 5.7050 BFGS: 1 09:25:28 -95.843739 5.2617 BFGS: 2 09:25:28 -96.055794 3.1508 BFGS: 3 09:25:28 -94.081934 12.1525 BFGS: 4 09:25:29 -96.289302 3.9719 BFGS: 5 09:25:29 -96.228043 1.7799 BFGS: 6 09:25:29 -96.336968 2.6028 BFGS: 7 09:25:29 -95.682028 7.9080 BFGS: 8 09:25:29 -96.459272 2.5133 BFGS: 9 09:25:29 -96.518928 0.7021 BFGS: 10 09:25:29 -96.530798 0.7245 BFGS: 11 09:25:29 -96.534437 1.1975 BFGS: 12 09:25:29 -96.539259 0.3757 BFGS: 13 09:25:29 -96.541189 0.2539 BFGS: 14 09:25:29 -96.541706 0.2107 BFGS: 15 09:25:29 -96.542121 0.1624 BFGS: 16 09:25:29 -96.543397 0.1411 BFGS: 17 09:25:29 -96.544341 0.1505 BFGS: 18 09:25:30 -96.545015 0.0900 BFGS: 19 09:25:30 -96.545217 0.0218 BFGS: 20 09:25:30 -96.545238 0.0067 BFGS: 21 09:25:30 -96.545239 0.0048 BFGS: 22 09:25:30 -96.545240 0.0066 BFGS: 23 09:25:30 -96.545242 0.0094 BFGS: 24 09:25:30 -96.545246 0.0142 BFGS: 25 09:25:30 -96.545252 0.0153 BFGS: 26 09:25:30 -96.545256 0.0081 BFGS: 27 09:25:30 -96.545257 0.0018 BFGS: 28 09:25:30 -96.545257 0.0001 BFGS: 29 09:25:30 -96.545257 0.0000 BFGS: 30 09:25:30 -96.545257 0.0000 BFGS: 31 09:25:31 -96.545257 0.0000 BFGS: 32 09:25:31 -96.545257 0.0000 BFGS: 33 09:25:31 -96.545257 0.0000 BFGS: 34 09:25:31 -96.545257 0.0000 Minimization converged after 34 steps. Maximum force component: 7.119945245150731e-09 eV/Angstrom Maximum stress component: 6.117234585996956e-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 4.50866159e-01] [5.00000000e-01 5.00000000e-01 9.50866159e-01] [0.00000000e+00 5.00000000e-01 1.78590947e-01] [5.00000000e-01 0.00000000e+00 6.78590947e-01] [1.74093578e-01 0.00000000e+00 7.22560358e-01] [8.25906422e-01 8.69689494e-35 7.22560358e-01] [6.74093578e-01 5.00000000e-01 2.22560358e-01] [3.25906422e-01 5.00000000e-01 2.22560358e-01] [6.68671961e-01 0.00000000e+00 4.62661094e-01] [3.31328039e-01 0.00000000e+00 4.62661094e-01] [1.68671961e-01 5.00000000e-01 9.62661094e-01] [8.31328039e-01 5.00000000e-01 9.62661094e-01]] cellpar = Cell([7.668498970822981, 2.5245339443601553, 3.743070019670485]) forces = [[ 0.00000000e+00 0.00000000e+00 7.11994525e-09] [ 0.00000000e+00 0.00000000e+00 7.11994525e-09] [ 0.00000000e+00 0.00000000e+00 -3.18091903e-09] [ 0.00000000e+00 0.00000000e+00 -3.18091903e-09] [ 7.52261816e-10 0.00000000e+00 -3.21082231e-10] [-7.52261816e-10 0.00000000e+00 -3.21082231e-10] [ 7.52261816e-10 -3.11172833e-32 -3.21082231e-10] [-7.52261816e-10 0.00000000e+00 -3.21082231e-10] [ 3.88502688e-09 -7.77932083e-33 -1.64844051e-09] [-3.88502688e-09 1.55586417e-32 -1.64844051e-09] [ 3.88502688e-09 0.00000000e+00 -1.64844051e-09] [-3.88502688e-09 0.00000000e+00 -1.64844051e-09]] stress = [-5.84135001e-10 -4.93455217e-10 -6.11723459e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.874605222327976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0