element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 15:59:08 -192.014272 1.0012 BFGS: 1 15:59:08 -192.055984 0.9609 BFGS: 2 15:59:08 -192.178797 0.8668 BFGS: 3 15:59:08 -192.288520 0.8166 BFGS: 4 15:59:08 -192.391616 0.7606 BFGS: 5 15:59:08 -192.489226 0.7007 BFGS: 6 15:59:08 -192.581035 0.6379 BFGS: 7 15:59:08 -192.666268 0.6063 BFGS: 8 15:59:08 -192.744033 0.5796 BFGS: 9 15:59:08 -192.813453 0.5352 BFGS: 10 15:59:08 -192.873724 0.4765 BFGS: 11 15:59:08 -192.924125 0.4056 BFGS: 12 15:59:08 -192.964011 0.3239 BFGS: 13 15:59:09 -192.992791 0.2321 BFGS: 14 15:59:09 -193.009897 0.1292 BFGS: 15 15:59:09 -193.014807 0.0250 BFGS: 16 15:59:09 -193.014857 0.0178 BFGS: 17 15:59:09 -193.014920 0.0125 BFGS: 18 15:59:09 -193.014928 0.0124 BFGS: 19 15:59:09 -193.014964 0.0102 BFGS: 20 15:59:09 -193.014971 0.0089 BFGS: 21 15:59:09 -193.014978 0.0074 BFGS: 22 15:59:09 -193.014989 0.0057 BFGS: 23 15:59:09 -193.015010 0.0071 BFGS: 24 15:59:09 -193.015031 0.0060 BFGS: 25 15:59:09 -193.015041 0.0031 BFGS: 26 15:59:09 -193.015043 0.0012 BFGS: 27 15:59:09 -193.015044 0.0004 BFGS: 28 15:59:09 -193.015044 0.0001 BFGS: 29 15:59:09 -193.015044 0.0000 BFGS: 30 15:59:09 -193.015044 0.0000 BFGS: 31 15:59:09 -193.015044 0.0000 BFGS: 32 15:59:09 -193.015044 0.0000 BFGS: 33 15:59:09 -193.015044 0.0000 BFGS: 34 15:59:10 -193.015044 0.0000 BFGS: 35 15:59:10 -193.015044 0.0000 BFGS: 36 15:59:10 -193.015044 0.0000 BFGS: 37 15:59:10 -193.015044 0.0000 BFGS: 38 15:59:10 -193.015044 0.0000 BFGS: 39 15:59:10 -193.015044 0.0000 BFGS: 40 15:59:10 -193.015044 0.0000 BFGS: 41 15:59:10 -193.015044 0.0000 BFGS: 42 15:59:10 -193.015044 0.0000 BFGS: 43 15:59:10 -193.015044 0.0000 BFGS: 44 15:59:10 -193.015044 0.0000 BFGS: 45 15:59:10 -193.015044 0.0000 BFGS: 46 15:59:10 -193.015044 0.0000 BFGS: 47 15:59:10 -193.015044 0.0000 BFGS: 48 15:59:10 -193.015044 0.0000 BFGS: 49 15:59:10 -193.015044 0.0000 BFGS: 50 15:59:10 -193.015044 0.0000 BFGS: 51 15:59:10 -193.015044 0.0000 BFGS: 52 15:59:10 -193.015044 0.0000 BFGS: 53 15:59:10 -193.015044 0.0000 Minimization converged after 53 steps. Maximum force component: 9.108040543992503e-09 eV/Angstrom Maximum stress component: 1.8827804382115138e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.02352320e-33 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576101e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.026129207190087, 4.5117139040019585e-18, -2.294149422071798e-16], [-1.5130646035950435, 2.620704768560678, -7.035736586892921e-16], [-2.8149403677352516e-15, -1.1377096176807464e-14, 37.06236227023449]]) forces = [[-1.38852669e-25 -5.61193242e-25 1.82816256e-09] [-1.38852669e-25 -5.61193242e-25 1.82816256e-09] [-1.38852669e-25 -5.61193242e-25 1.82816256e-09] [ 6.07584808e-25 2.45566509e-24 -7.99964665e-09] [ 6.07584808e-25 2.45566509e-24 -7.99964665e-09] [ 6.07584808e-25 2.45566509e-24 -7.99964665e-09] [ 1.95303823e-25 7.89353508e-25 -2.57142264e-09] [ 1.95303558e-25 7.89353508e-25 -2.57142264e-09] [ 1.95303823e-25 7.89353508e-25 -2.57142264e-09] [-4.04867688e-25 -1.63634679e-24 5.33061129e-09] [-4.04867688e-25 -1.63634679e-24 5.33061129e-09] [-4.04867688e-25 -1.63634679e-24 5.33061129e-09] [-3.45354770e-25 -1.39581966e-24 4.54706007e-09] [-3.45354770e-25 -1.39581966e-24 4.54706007e-09] [-3.45354770e-25 -1.39581966e-24 4.54706007e-09] [-9.54453923e-26 -3.85760004e-25 1.25666311e-09] [-9.54453923e-26 -3.85760004e-25 1.25666311e-09] [-9.54453923e-26 -3.85760004e-25 1.25666311e-09] [ 1.24581611e-25 5.03514153e-25 -1.64026547e-09] [ 1.24581611e-25 5.03514153e-25 -1.64026547e-09] [ 1.24581611e-25 5.03514153e-25 -1.64026547e-09] [ 6.91769999e-25 2.79590973e-24 -9.10804054e-09] [ 6.91769999e-25 2.79590973e-24 -9.10804054e-09] [ 6.91769999e-25 2.79590973e-24 -9.10804054e-09] [-1.34084519e-25 -5.41924497e-25 1.76539063e-09] [-1.34084519e-25 -5.41924497e-25 1.76539063e-09] [-1.34084254e-25 -5.41924497e-25 1.76539063e-09] [-5.00634416e-25 -2.02339818e-24 6.59148426e-09] [-5.00633621e-25 -2.02339864e-24 6.59148426e-09] [-5.00633355e-25 -2.02339864e-24 6.59148426e-09]] stress = [-8.02040694e-11 -8.02040694e-11 1.88278044e-10 8.45764026e-25 -1.39754528e-24 -2.11911894e-26] energy per atom = -6.433834787534034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0