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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:35:06 -101.384649 0.222526 BFGS: 1 11:35:06 -101.387419 0.180165 BFGS: 2 11:35:06 -101.389365 0.155836 BFGS: 3 11:35:06 -101.393522 0.187100 BFGS: 4 11:35:06 -101.397114 0.214334 BFGS: 5 11:35:06 -101.400129 0.138011 BFGS: 6 11:35:06 -101.401099 0.046145 BFGS: 7 11:35:06 -101.401295 0.026601 BFGS: 8 11:35:06 -101.401365 0.022488 BFGS: 9 11:35:06 -101.401433 0.016241 BFGS: 10 11:35:06 -101.401462 0.009252 BFGS: 11 11:35:06 -101.401470 0.007857 BFGS: 12 11:35:06 -101.401473 0.007252 BFGS: 13 11:35:06 -101.401479 0.006137 BFGS: 14 11:35:06 -101.401490 0.009473 BFGS: 15 11:35:06 -101.401504 0.009442 BFGS: 16 11:35:06 -101.401512 0.005014 BFGS: 17 11:35:06 -101.401514 0.001077 BFGS: 18 11:35:06 -101.401514 0.000067 BFGS: 19 11:35:06 -101.401514 0.000008 BFGS: 20 11:35:06 -101.401514 0.000004 BFGS: 21 11:35:06 -101.401514 0.000002 BFGS: 22 11:35:06 -101.401514 0.000001 BFGS: 23 11:35:06 -101.401514 0.000001 BFGS: 24 11:35:06 -101.401514 0.000001 BFGS: 25 11:35:06 -101.401514 0.000001 BFGS: 26 11:35:06 -101.401514 0.000000 BFGS: 27 11:35:06 -101.401514 0.000000 BFGS: 28 11:35:06 -101.401514 0.000000 BFGS: 29 11:35:06 -101.401514 0.000000 BFGS: 30 11:35:06 -101.401514 0.000000 BFGS: 31 11:35:06 -101.401514 0.000000 BFGS: 32 11:35:06 -101.401514 0.000000 BFGS: 33 11:35:06 -101.401514 0.000000 BFGS: 34 11:35:06 -101.401514 0.000000 BFGS: 35 11:35:06 -101.401514 0.000000 BFGS: 36 11:35:06 -101.401514 0.000000 BFGS: 37 11:35:06 -101.401514 0.000000 BFGS: 38 11:35:06 -101.401514 0.000000 BFGS: 39 11:35:06 -101.401514 0.000000 BFGS: 40 11:35:06 -101.401514 0.000000 BFGS: 41 11:35:06 -101.401514 0.000000 BFGS: 42 11:35:06 -101.401514 0.000000 BFGS: 43 11:35:06 -101.401514 0.000000 BFGS: 44 11:35:06 -101.401514 0.000000 BFGS: 45 11:35:06 -101.401514 0.000000 BFGS: 46 11:35:06 -101.401514 0.000000 BFGS: 47 11:35:06 -101.401514 0.000000 Minimization converged after 47 steps. Maximum force component: 8.942706659669142e-09 eV/Angstrom Maximum stress component: 1.9734016619966752e-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 0.00000000e+00 9.38749997e-02] [0.00000000e+00 2.14916129e-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] [1.07350032e-36 1.53249628e-36 1.24999731e-04] [1.08536884e-36 6.36724260e-37 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([[3.0846778118348985, 1.7978276430832195e-18, 2.8513727465021593e-38], [-1.5423389059174493, 2.671409347539217, 1.566668539156514e-37], [6.693207280364815e-37, 4.8990976946784775e-37, 20.149031093133136]]) forces = [[-8.11127244e-31 -9.23030969e-47 -3.77680284e-09] [ 6.08345433e-31 -3.51228399e-31 -3.77680284e-09] [ 2.02781811e-30 -7.02456799e-31 4.52927150e-09] [-2.23059992e-30 1.05368520e-30 4.52927150e-09] [ 8.11127244e-31 1.16626496e-46 4.77717669e-09] [-2.02781811e-31 3.51228399e-31 4.77717669e-09] [ 1.01390905e-30 -3.51228399e-31 -5.54961624e-09] [-1.62225449e-30 1.40491360e-30 -5.54961624e-09] [-1.62225449e-30 1.40491360e-30 -4.19920430e-09] [ 2.23059992e-30 -1.05368520e-30 -4.19920430e-09] [-5.46777918e-47 -4.00214475e-47 -1.64600390e-09] [-5.46777918e-47 -4.00214475e-47 -1.64600390e-09] [-2.02781811e-31 3.51228399e-31 8.94270666e-09] [-2.02781811e-31 3.51228399e-31 8.94270666e-09] [-2.02781811e-31 3.51228399e-31 -3.07752757e-09] [ 8.11127244e-31 -7.43552113e-47 -3.07752757e-09]] stress = [-1.97340166e-11 -1.97340166e-11 -6.98014662e-12 -3.81658203e-35 -6.61051398e-35 -5.16671521e-27] energy per atom = -6.337594632028304 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0