element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b 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: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 11:36:35 -102.569628 0.251548 BFGS: 1 11:36:35 -102.572574 0.212480 BFGS: 2 11:36:35 -102.576714 0.169701 BFGS: 3 11:36:35 -102.580096 0.170465 BFGS: 4 11:36:35 -102.586684 0.224309 BFGS: 5 11:36:35 -102.589889 0.144394 BFGS: 6 11:36:35 -102.590862 0.045948 BFGS: 7 11:36:35 -102.591051 0.027975 BFGS: 8 11:36:35 -102.591135 0.020465 BFGS: 9 11:36:35 -102.591174 0.011470 BFGS: 10 11:36:35 -102.591190 0.008674 BFGS: 11 11:36:35 -102.591201 0.007277 BFGS: 12 11:36:35 -102.591211 0.007590 BFGS: 13 11:36:35 -102.591218 0.005706 BFGS: 14 11:36:35 -102.591222 0.006523 BFGS: 15 11:36:35 -102.591227 0.007074 BFGS: 16 11:36:35 -102.591235 0.007175 BFGS: 17 11:36:35 -102.591248 0.009134 BFGS: 18 11:36:35 -102.591263 0.007978 BFGS: 19 11:36:35 -102.591271 0.003419 BFGS: 20 11:36:35 -102.591273 0.000680 BFGS: 21 11:36:35 -102.591273 0.000117 BFGS: 22 11:36:35 -102.591273 0.000029 BFGS: 23 11:36:35 -102.591273 0.000007 BFGS: 24 11:36:35 -102.591273 0.000001 BFGS: 25 11:36:35 -102.591273 0.000001 BFGS: 26 11:36:35 -102.591273 0.000000 BFGS: 27 11:36:35 -102.591273 0.000000 BFGS: 28 11:36:35 -102.591273 0.000000 BFGS: 29 11:36:35 -102.591273 0.000000 BFGS: 30 11:36:35 -102.591273 0.000000 BFGS: 31 11:36:35 -102.591273 0.000000 BFGS: 32 11:36:35 -102.591273 0.000000 BFGS: 33 11:36:35 -102.591273 0.000000 BFGS: 34 11:36:35 -102.591273 0.000000 BFGS: 35 11:36:35 -102.591273 0.000000 BFGS: 36 11:36:35 -102.591273 0.000000 BFGS: 37 11:36:35 -102.591273 0.000000 BFGS: 38 11:36:35 -102.591273 0.000000 BFGS: 39 11:36:35 -102.591273 0.000000 BFGS: 40 11:36:35 -102.591273 0.000000 BFGS: 41 11:36:35 -102.591273 0.000000 BFGS: 42 11:36:35 -102.591273 0.000000 BFGS: 43 11:36:35 -102.591273 0.000000 BFGS: 44 11:36:35 -102.591273 0.000000 BFGS: 45 11:36:35 -102.591273 0.000000 BFGS: 46 11:36:35 -102.591273 0.000000 BFGS: 47 11:36:35 -102.591273 0.000000 BFGS: 48 11:36:35 -102.591273 0.000000 BFGS: 49 11:36:35 -102.591273 0.000000 BFGS: 50 11:36:35 -102.591273 0.000000 BFGS: 51 11:36:35 -102.591273 0.000000 BFGS: 52 11:36:35 -102.591273 0.000000 BFGS: 53 11:36:35 -102.591273 0.000000 Minimization converged after 53 steps. Maximum force component: 9.317083771165358e-09 eV/Angstrom Maximum stress component: 4.174041120284059e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.49921651e-35 3.90571064e-35 9.38749997e-02] [2.50694534e-35 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [0.00000000e+00 4.16533584e-36 1.24999754e-04] [2.11203734e-36 0.00000000e+00 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.0830003378143127, 7.063284645911618e-19, 5.248508945621937e-35], [-1.5415001689071564, 2.6699566124232006, 1.051785850393958e-34], [3.4557829632742887e-34, 9.914594807251681e-34, 20.13807387665489]]) forces = [[-2.02671536e-31 3.51037398e-31 -6.36854325e-09] [ 6.08014609e-31 -3.51037398e-31 -6.36854325e-09] [ 1.01335768e-31 -1.75518699e-31 5.09709452e-09] [ 8.74684070e-44 2.50945682e-43 5.09709452e-09] [ 1.01335768e-30 -3.51037398e-31 4.76960227e-09] [-1.82404383e-30 3.51037398e-31 4.76960227e-09] [-6.08014609e-31 3.51037398e-31 -7.22884841e-09] [ 9.12021914e-31 -1.75518699e-31 -7.22884841e-09] [ 1.01335768e-31 -1.75518699e-31 -9.17443166e-09] [-4.05343073e-31 -4.51685656e-43 -9.17443166e-09] [-9.12021914e-31 1.75518699e-31 4.02687794e-09] [ 2.02671536e-31 -3.51037398e-31 4.02687794e-09] [ 2.83740151e-30 -2.10622439e-30 9.31708377e-09] [-1.82404383e-30 1.75518699e-30 9.31708377e-09] [ 1.41870076e-30 -3.51037398e-31 -4.38831638e-10] [-2.02671536e-30 7.02074797e-31 -4.38831638e-10]] stress = [ 4.17404112e-11 4.17404112e-11 -5.34443924e-12 6.10531580e-43 2.11489791e-43 -8.55321869e-27] energy per atom = -6.411954566869774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0