element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 12:35:36 -76.052730 0.251874 BFGS: 1 12:35:36 -76.055358 0.220892 BFGS: 2 12:35:36 -76.059617 0.155357 BFGS: 3 12:35:36 -76.063248 0.213375 BFGS: 4 12:35:36 -76.067489 0.207538 BFGS: 5 12:35:36 -76.069201 0.104701 BFGS: 6 12:35:36 -76.069805 0.049126 BFGS: 7 12:35:36 -76.070007 0.036045 BFGS: 8 12:35:37 -76.070067 0.011379 BFGS: 9 12:35:37 -76.070075 0.006575 BFGS: 10 12:35:37 -76.070076 0.005462 BFGS: 11 12:35:37 -76.070079 0.004294 BFGS: 12 12:35:37 -76.070083 0.007009 BFGS: 13 12:35:37 -76.070086 0.006105 BFGS: 14 12:35:37 -76.070088 0.002414 BFGS: 15 12:35:37 -76.070088 0.000323 BFGS: 16 12:35:37 -76.070088 0.000022 BFGS: 17 12:35:37 -76.070088 0.000014 BFGS: 18 12:35:37 -76.070088 0.000009 BFGS: 19 12:35:37 -76.070088 0.000002 BFGS: 20 12:35:37 -76.070088 0.000000 BFGS: 21 12:35:37 -76.070088 0.000000 BFGS: 22 12:35:37 -76.070088 0.000000 Minimization converged after 22 steps. Maximum force component: 6.937455185220721e-09 eV/Angstrom Maximum stress component: 1.3078596192780875e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.53666802e-35 1.25110000e-01] [2.61710970e-35 0.00000000e+00 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [7.45510872e-37 0.00000000e+00 1.10000271e-04] [0.00000000e+00 0.00000000e+00 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.0825103848796074, 2.7329554194439613e-19, 5.3192676046369825e-37], [-1.5412551924398037, 2.669532300735087, 9.971011936330388e-37], [3.604634487851787e-36, 8.942963916498181e-36, 15.101155139171897]]) forces = [[-9.11876975e-31 1.75490806e-31 1.15716006e-09] [ 8.10557311e-31 -7.01963222e-31 1.15716006e-09] [-1.47343860e-46 -3.65554630e-46 -6.17278256e-10] [-1.01319664e-31 1.75490806e-31 -6.17278256e-10] [ 2.02639328e-31 3.50981611e-31 6.93745519e-09] [ 1.82375395e-30 3.50981611e-31 6.93745519e-09] [ 8.10557311e-31 -1.60430773e-45 -2.70916728e-09] [-4.05278655e-31 7.01963222e-31 -2.70916728e-09] [ 6.07917983e-31 3.50981611e-31 7.52098148e-10] [ 2.02639328e-31 3.50981611e-31 7.52098148e-10] [-3.03958992e-31 -1.75490806e-31 -5.52026871e-09] [-1.31433592e-45 -3.50981611e-31 -5.52026871e-09]] stress = [ 5.97710468e-11 5.97710468e-11 -1.30785962e-10 -2.03837391e-34 -3.53056717e-34 -4.53060158e-27] energy per atom = -6.339174030322799 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0