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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_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 13:12:06 -192.928324 0.434110 BFGS: 1 13:12:06 -192.933638 0.280970 BFGS: 2 13:12:06 -192.941037 0.201371 BFGS: 3 13:12:07 -192.942845 0.208430 BFGS: 4 13:12:07 -192.950710 0.203915 BFGS: 5 13:12:07 -192.956946 0.214128 BFGS: 6 13:12:07 -192.966569 0.210626 BFGS: 7 13:12:07 -192.972950 0.135797 BFGS: 8 13:12:08 -192.974523 0.040010 BFGS: 9 13:12:08 -192.974748 0.024192 BFGS: 10 13:12:09 -192.974803 0.015264 BFGS: 11 13:12:09 -192.974860 0.013197 BFGS: 12 13:12:09 -192.974919 0.012290 BFGS: 13 13:12:09 -192.974933 0.009324 BFGS: 14 13:12:09 -192.974937 0.007453 BFGS: 15 13:12:09 -192.974941 0.005971 BFGS: 16 13:12:09 -192.974951 0.009012 BFGS: 17 13:12:09 -192.974968 0.012582 BFGS: 18 13:12:09 -192.974987 0.011084 BFGS: 19 13:12:10 -192.974998 0.005687 BFGS: 20 13:12:10 -192.975000 0.001109 BFGS: 21 13:12:10 -192.975000 0.000282 BFGS: 22 13:12:10 -192.975000 0.000033 BFGS: 23 13:12:11 -192.975000 0.000015 BFGS: 24 13:12:11 -192.975000 0.000007 BFGS: 25 13:12:11 -192.975000 0.000004 BFGS: 26 13:12:12 -192.975000 0.000004 BFGS: 27 13:12:12 -192.975000 0.000003 BFGS: 28 13:12:12 -192.975000 0.000001 BFGS: 29 13:12:12 -192.975000 0.000000 BFGS: 30 13:12:13 -192.975000 0.000000 BFGS: 31 13:12:13 -192.975000 0.000000 BFGS: 32 13:12:13 -192.975000 0.000000 Minimization converged after 32 steps. Maximum force component: 2.850582436764171e-09 eV/Angstrom Maximum stress component: 3.755652450922427e-11 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 4.11304438e-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 6.66576100e-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([[3.082764488563866, -7.033976771019532e-18, -5.768406853456368e-17], [-1.541382244281933, 2.6697523609808527, -1.9551451126618232e-16], [-7.095215816460689e-16, -2.962649805019893e-15, 37.75599997054592]]) forces = [[-1.10001553e-26 -4.59318066e-26 5.85354802e-10] [-1.10001553e-26 -4.59318066e-26 5.85354802e-10] [-1.10001553e-26 -4.59318066e-26 5.85354802e-10] [-2.18753292e-26 -9.13417455e-26 1.16405892e-09] [-2.18753292e-26 -9.13417455e-26 1.16405892e-09] [-2.18753292e-26 -9.13417455e-26 1.16405892e-09] [-5.35692330e-26 -2.23680175e-25 2.85058244e-09] [-5.35689628e-26 -2.23680409e-25 2.85058244e-09] [-5.35689628e-26 -2.23680409e-25 2.85058244e-09] [ 3.94584799e-26 1.64761243e-25 -2.09971677e-09] [ 3.94582434e-26 1.64761477e-25 -2.09971677e-09] [ 3.94584799e-26 1.64761243e-25 -2.09971677e-09] [-6.11284520e-27 -2.55277434e-26 3.25313554e-10] [-6.11237234e-27 -2.55277434e-26 3.25313554e-10] [-6.11230479e-27 -2.55277434e-26 3.25313554e-10] [ 1.42347760e-27 5.93611023e-27 -7.56616991e-11] [ 1.42320739e-27 5.93587622e-27 -7.56616991e-11] [ 1.42347760e-27 5.93517420e-27 -7.56616991e-11] [ 1.55541366e-26 6.49458656e-26 -8.27672893e-10] [ 1.55538664e-26 6.49460996e-26 -8.27672893e-10] [ 1.55538664e-26 6.49460996e-26 -8.27672893e-10] [ 3.74307102e-26 1.56299619e-25 -1.99186993e-09] [ 3.74307102e-26 1.56299619e-25 -1.99186993e-09] [ 3.74307102e-26 1.56299619e-25 -1.99186993e-09] [ 1.46017185e-26 6.09703491e-26 -7.77005941e-10] [ 1.46017185e-26 6.09703491e-26 -7.77005941e-10] [ 1.46017185e-26 6.09703491e-26 -7.77005941e-10] [-1.59101494e-26 -6.64324184e-26 8.46617517e-10] [-1.59098792e-26 -6.64326524e-26 8.46617517e-10] [-1.59098792e-26 -6.64326524e-26 8.46617517e-10]] stress = [ 1.82508534e-11 1.82508534e-11 3.75565245e-11 4.45852101e-26 -6.82310741e-26 3.71087410e-28] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0