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 17:51:15 -95.033367 5.705030 BFGS: 1 17:51:15 -95.843739 5.261745 BFGS: 2 17:51:16 -96.055794 3.150846 BFGS: 3 17:51:16 -94.081934 12.152482 BFGS: 4 17:51:16 -96.289302 3.971932 BFGS: 5 17:51:17 -96.228043 1.779856 BFGS: 6 17:51:17 -96.336968 2.602785 BFGS: 7 17:51:18 -95.682028 7.907976 BFGS: 8 17:51:18 -96.459272 2.513263 BFGS: 9 17:51:18 -96.518928 0.702122 BFGS: 10 17:51:18 -96.530798 0.724498 BFGS: 11 17:51:19 -96.534437 1.197523 BFGS: 12 17:51:19 -96.539259 0.375743 BFGS: 13 17:51:19 -96.541189 0.253862 BFGS: 14 17:51:20 -96.541706 0.210655 BFGS: 15 17:51:20 -96.542121 0.162414 BFGS: 16 17:51:20 -96.543397 0.141062 BFGS: 17 17:51:20 -96.544341 0.150500 BFGS: 18 17:51:21 -96.545015 0.089988 BFGS: 19 17:51:21 -96.545217 0.021754 BFGS: 20 17:51:21 -96.545238 0.006688 BFGS: 21 17:51:21 -96.545239 0.004770 BFGS: 22 17:51:21 -96.545240 0.006578 BFGS: 23 17:51:21 -96.545242 0.009351 BFGS: 24 17:51:21 -96.545246 0.014217 BFGS: 25 17:51:21 -96.545252 0.015350 BFGS: 26 17:51:22 -96.545256 0.008141 BFGS: 27 17:51:22 -96.545257 0.001780 BFGS: 28 17:51:22 -96.545257 0.000121 BFGS: 29 17:51:22 -96.545257 0.000004 BFGS: 30 17:51:22 -96.545257 0.000002 BFGS: 31 17:51:22 -96.545257 0.000000 BFGS: 32 17:51:22 -96.545257 0.000000 BFGS: 33 17:51:22 -96.545257 0.000000 BFGS: 34 17:51:22 -96.545257 0.000000 Minimization converged after 34 steps. Maximum force component: 7.127008955532233e-09 eV/Angstrom Maximum stress component: 6.124478586853309e-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 0.00000000e+00 7.22560358e-01] [6.74093578e-01 5.00000000e-01 2.22560358e-01] [3.25906422e-01 5.00000000e-01 2.22560358e-01] [6.68671961e-01 3.63022045e-35 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([7.668498970822727, 2.52453394436027, 3.743070019670427]) forces = [[ 0.00000000e+00 0.00000000e+00 7.12700896e-09] [ 0.00000000e+00 0.00000000e+00 7.12700896e-09] [ 0.00000000e+00 0.00000000e+00 -3.19649458e-09] [ 0.00000000e+00 0.00000000e+00 -3.19649458e-09] [ 7.59376688e-10 0.00000000e+00 -3.16989907e-10] [-7.59376688e-10 0.00000000e+00 -3.16989907e-10] [ 7.59376688e-10 0.00000000e+00 -3.16989907e-10] [-7.59376688e-10 0.00000000e+00 -3.16989907e-10] [ 3.88535760e-09 0.00000000e+00 -1.64827494e-09] [-3.88535760e-09 0.00000000e+00 -1.64827494e-09] [ 3.88535760e-09 0.00000000e+00 -1.64827494e-09] [-3.88535760e-09 0.00000000e+00 -1.64827494e-09]] stress = [-5.84895999e-10 -4.93562356e-10 -6.12447859e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.874605222327955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0