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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000 ==== 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 15:24:50 -76.037865 0.2280 BFGS: 1 15:24:50 -76.040397 0.1805 BFGS: 2 15:24:50 -76.042430 0.1479 BFGS: 3 15:24:50 -76.046550 0.1969 BFGS: 4 15:24:50 -76.049010 0.1833 BFGS: 5 15:24:50 -76.050310 0.0882 BFGS: 6 15:24:50 -76.050796 0.0522 BFGS: 7 15:24:50 -76.051025 0.0392 BFGS: 8 15:24:50 -76.051089 0.0135 BFGS: 9 15:24:50 -76.051099 0.0088 BFGS: 10 15:24:50 -76.051102 0.0076 BFGS: 11 15:24:50 -76.051108 0.0082 BFGS: 12 15:24:50 -76.051118 0.0133 BFGS: 13 15:24:50 -76.051129 0.0123 BFGS: 14 15:24:50 -76.051135 0.0055 BFGS: 15 15:24:50 -76.051136 0.0009 BFGS: 16 15:24:50 -76.051136 0.0000 BFGS: 17 15:24:50 -76.051136 0.0000 BFGS: 18 15:24:50 -76.051136 0.0000 BFGS: 19 15:24:50 -76.051136 0.0000 BFGS: 20 15:24:50 -76.051136 0.0000 BFGS: 21 15:24:51 -76.051136 0.0000 BFGS: 22 15:24:51 -76.051136 0.0000 BFGS: 23 15:24:51 -76.051136 0.0000 BFGS: 24 15:24:51 -76.051136 0.0000 BFGS: 25 15:24:51 -76.051136 0.0000 BFGS: 26 15:24:51 -76.051136 0.0000 BFGS: 27 15:24:51 -76.051136 0.0000 BFGS: 28 15:24:51 -76.051136 0.0000 BFGS: 29 15:24:51 -76.051136 0.0000 BFGS: 30 15:24:51 -76.051136 0.0000 BFGS: 31 15:24:51 -76.051136 0.0000 BFGS: 32 15:24:51 -76.051136 0.0000 BFGS: 33 15:24:51 -76.051136 0.0000 BFGS: 34 15:24:51 -76.051136 0.0000 Minimization converged after 34 steps. Maximum force component: 9.539664147015939e-09 eV/Angstrom Maximum stress component: 3.795180547315406e-11 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 0.00000000e+00 1.25110000e-01] [0.00000000e+00 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] [0.00000000e+00 1.85343829e-36 1.10000303e-04] [4.54583494e-37 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([[3.0846778117869444, 1.4411458042561627e-18, 1.073985760819405e-37], [-1.5423389058934722, 2.671409347497687, 2.0391516096061442e-37], [1.2425479526832545e-36, 1.897457525531954e-36, 15.111773320331803]]) forces = [[-1.06460451e-30 4.39035499e-31 -1.28807688e-09] [ 6.08345433e-31 -3.51228399e-31 -1.28807688e-09] [ 6.08345433e-31 -3.51228399e-31 9.18250025e-09] [-9.12518149e-31 1.75614200e-31 9.18250025e-09] [-6.08345433e-31 3.51228399e-31 -5.06257849e-09] [ 5.06954527e-31 -5.26842599e-31 -5.06257849e-09] [ 6.59040885e-31 -4.39035499e-31 -9.53966415e-09] [-6.08345433e-31 3.51228399e-31 -9.53966415e-09] [ 2.02781811e-31 4.31036237e-46 3.43211384e-09] [ 1.01390905e-31 1.75614200e-31 3.43211384e-09] [-1.01390905e-31 1.75614200e-31 3.27570543e-09] [ 1.01390905e-31 -1.75614200e-31 3.27570543e-09]] stress = [-3.79518055e-11 -3.79518055e-11 3.28409575e-11 1.01775521e-34 1.76280373e-34 6.84537243e-27] energy per atom = -6.337594632028311 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0