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 15:48:46 -95.033367 5.705030 BFGS: 1 15:48:47 -95.843739 5.261745 BFGS: 2 15:48:47 -96.055794 3.150846 BFGS: 3 15:48:48 -94.081934 12.152482 BFGS: 4 15:48:48 -96.289302 3.971932 BFGS: 5 15:48:49 -96.228043 1.779856 BFGS: 6 15:48:49 -96.336968 2.602785 BFGS: 7 15:48:50 -95.682028 7.907976 BFGS: 8 15:48:50 -96.459272 2.513263 BFGS: 9 15:48:51 -96.518928 0.702122 BFGS: 10 15:48:51 -96.530798 0.724498 BFGS: 11 15:48:52 -96.534437 1.197523 BFGS: 12 15:48:52 -96.539259 0.375743 BFGS: 13 15:48:53 -96.541189 0.253862 BFGS: 14 15:48:53 -96.541706 0.210655 BFGS: 15 15:48:54 -96.542121 0.162414 BFGS: 16 15:48:54 -96.543397 0.141062 BFGS: 17 15:48:55 -96.544341 0.150500 BFGS: 18 15:48:55 -96.545015 0.089988 BFGS: 19 15:48:56 -96.545217 0.021754 BFGS: 20 15:48:56 -96.545238 0.006688 BFGS: 21 15:48:57 -96.545239 0.004770 BFGS: 22 15:48:57 -96.545240 0.006578 BFGS: 23 15:48:58 -96.545242 0.009351 BFGS: 24 15:48:58 -96.545246 0.014217 BFGS: 25 15:48:58 -96.545252 0.015350 BFGS: 26 15:48:59 -96.545256 0.008141 BFGS: 27 15:48:59 -96.545257 0.001780 BFGS: 28 15:49:00 -96.545257 0.000121 BFGS: 29 15:49:00 -96.545257 0.000004 BFGS: 30 15:49:01 -96.545257 0.000002 BFGS: 31 15:49:01 -96.545257 0.000000 BFGS: 32 15:49:02 -96.545257 0.000000 BFGS: 33 15:49:02 -96.545257 0.000000 BFGS: 34 15:49:02 -96.545257 0.000000 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