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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 14:52:03 -102.897587 0.377873 BFGS: 1 14:52:03 -102.900184 0.223527 BFGS: 2 14:52:03 -102.903357 0.183426 BFGS: 3 14:52:04 -102.905515 0.198747 BFGS: 4 14:52:04 -102.911532 0.209539 BFGS: 5 14:52:04 -102.916290 0.221032 BFGS: 6 14:52:04 -102.919026 0.117369 BFGS: 7 14:52:04 -102.919611 0.047301 BFGS: 8 14:52:04 -102.919785 0.037774 BFGS: 9 14:52:04 -102.919906 0.033461 BFGS: 10 14:52:04 -102.919967 0.014245 BFGS: 11 14:52:04 -102.919977 0.006508 BFGS: 12 14:52:04 -102.919979 0.006292 BFGS: 13 14:52:05 -102.919982 0.005611 BFGS: 14 14:52:05 -102.919987 0.005617 BFGS: 15 14:52:05 -102.919994 0.006048 BFGS: 16 14:52:05 -102.919999 0.003462 BFGS: 17 14:52:05 -102.920000 0.000790 BFGS: 18 14:52:05 -102.920000 0.000074 BFGS: 19 14:52:05 -102.920000 0.000031 BFGS: 20 14:52:05 -102.920000 0.000013 BFGS: 21 14:52:05 -102.920000 0.000004 BFGS: 22 14:52:05 -102.920000 0.000004 BFGS: 23 14:52:05 -102.920000 0.000002 BFGS: 24 14:52:05 -102.920000 0.000001 BFGS: 25 14:52:06 -102.920000 0.000000 BFGS: 26 14:52:06 -102.920000 0.000000 BFGS: 27 14:52:06 -102.920000 0.000000 BFGS: 28 14:52:06 -102.920000 0.000000 Minimization converged after 28 steps. Maximum force component: 6.50677983715653e-09 eV/Angstrom Maximum stress component: 6.105612337864961e-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 = [[0.00000000e+00 2.41317068e-35 9.38749997e-02] [1.43935037e-35 4.21901895e-36 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] [2.24564573e-36 3.53301961e-37 1.24999704e-04] [9.24345673e-37 2.57961223e-36 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([[3.0827644885440906, 2.456082319728966e-18, 8.084155364974646e-38], [-1.5413822442720453, 2.6697523609637233, 1.6337197369688003e-37], [6.5792071831164376e-37, 2.0665661807144243e-36, 20.136533317002176]]) forces = [[ 4.05312064e-31 7.02021088e-31 -3.03135950e-09] [ 4.05312064e-31 7.02021088e-31 -3.03135950e-09] [ 4.05312064e-31 -7.02021088e-31 -2.71251760e-09] [-8.86260559e-47 -2.78379453e-46 -2.71251760e-09] [ 1.62124826e-30 3.05349125e-47 2.84944901e-10] [-1.21593619e-30 2.10606326e-30 2.84944901e-10] [ 8.10624128e-31 -5.37102142e-46 -5.23979352e-09] [-4.05312064e-31 7.02021088e-31 -5.23979352e-09] [-4.05312064e-31 -7.02021088e-31 2.89268837e-09] [-4.05312064e-31 -7.02021088e-31 2.89268837e-09] [ 2.39903555e-47 7.53550633e-47 7.34256544e-10] [ 2.39903555e-47 7.53550633e-47 7.34256544e-10] [ 1.62124826e-30 5.92764316e-47 5.65001046e-10] [-4.05312064e-31 7.02021088e-31 5.65001046e-10] [-4.45843271e-30 2.10606326e-30 6.50677984e-09] [ 2.02656032e-30 -7.02021088e-31 6.50677984e-09]] stress = [-6.10561234e-11 -6.10561234e-11 2.32821774e-11 1.22282273e-33 -2.11799110e-33 3.83638953e-28] energy per atom = -6.432499999995338 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0