element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:01:05 -308.691992 0.3660 BFGS: 1 16:01:06 -308.696614 0.2251 BFGS: 2 16:01:06 -308.701284 0.1954 BFGS: 3 16:01:06 -308.703858 0.2050 BFGS: 4 16:01:06 -308.711994 0.2146 BFGS: 5 16:01:06 -308.720771 0.2551 BFGS: 6 16:01:06 -308.732868 0.2460 BFGS: 7 16:01:06 -308.744080 0.2028 BFGS: 8 16:01:06 -308.752858 0.1267 BFGS: 9 16:01:07 -308.755514 0.0863 BFGS: 10 16:01:07 -308.756828 0.0702 BFGS: 11 16:01:07 -308.757718 0.0540 BFGS: 12 16:01:07 -308.758483 0.0440 BFGS: 13 16:01:07 -308.758852 0.0322 BFGS: 14 16:01:07 -308.759117 0.0299 BFGS: 15 16:01:07 -308.759445 0.0338 BFGS: 16 16:01:07 -308.759781 0.0262 BFGS: 17 16:01:07 -308.759939 0.0183 BFGS: 18 16:01:08 -308.759967 0.0063 BFGS: 19 16:01:08 -308.759971 0.0046 BFGS: 20 16:01:08 -308.759971 0.0045 BFGS: 21 16:01:08 -308.759973 0.0043 BFGS: 22 16:01:08 -308.759976 0.0040 BFGS: 23 16:01:08 -308.759982 0.0070 BFGS: 24 16:01:08 -308.759991 0.0076 BFGS: 25 16:01:08 -308.759998 0.0052 BFGS: 26 16:01:08 -308.760000 0.0012 BFGS: 27 16:01:08 -308.760000 0.0003 BFGS: 28 16:01:08 -308.760000 0.0002 BFGS: 29 16:01:08 -308.760000 0.0001 BFGS: 30 16:01:08 -308.760000 0.0000 BFGS: 31 16:01:08 -308.760000 0.0000 BFGS: 32 16:01:08 -308.760000 0.0000 BFGS: 33 16:01:08 -308.760000 0.0000 BFGS: 34 16:01:08 -308.760000 0.0000 BFGS: 35 16:01:09 -308.760000 0.0000 BFGS: 36 16:01:09 -308.760000 0.0000 BFGS: 37 16:01:09 -308.760000 0.0000 BFGS: 38 16:01:09 -308.760000 0.0000 BFGS: 39 16:01:09 -308.760000 0.0000 BFGS: 40 16:01:09 -308.760000 0.0000 BFGS: 41 16:01:09 -308.760000 0.0000 Minimization converged after 41 steps. Maximum force component: 4.903316271528032e-09 eV/Angstrom Maximum stress component: 6.833342507947435e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995476e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.08276448849933, 1.1846497480544175e-18, -8.78660326935669e-18], [-1.5413822442496647, 2.669752360924961, 8.769524734086613e-18], [4.866189187188185e-17, -1.2194298451805292e-16, 60.409599954298315]]) forces = [[-2.59510673e-27 6.49959435e-27 -3.21892076e-09] [-2.59510673e-27 6.49959435e-27 -3.21892076e-09] [-2.59618756e-27 6.49959435e-27 -3.21892076e-09] [ 2.61485049e-27 -6.55261563e-27 3.24611449e-09] [ 2.61485049e-27 -6.55261563e-27 3.24611449e-09] [ 2.61485049e-27 -6.55261563e-27 3.24611449e-09] [-3.01550299e-27 7.55662017e-27 -3.74349048e-09] [-3.01550299e-27 7.55662017e-27 -3.74349048e-09] [-3.01550299e-27 7.55662017e-27 -3.74349048e-09] [-1.04960870e-28 2.63023924e-28 -1.30299993e-10] [-1.04960870e-28 2.63023924e-28 -1.30299993e-10] [-1.04960870e-28 2.63023924e-28 -1.30299993e-10] [-2.04604759e-27 5.12723901e-27 -2.53999407e-09] [-2.04604759e-27 5.12723901e-27 -2.53999407e-09] [-2.04604759e-27 5.12723901e-27 -2.53999407e-09] [ 3.92920971e-28 -9.84629943e-28 4.87777966e-10] [ 3.92920971e-28 -9.84629943e-28 4.87777966e-10] [ 3.92920971e-28 -9.84629943e-28 4.87777966e-10] [ 5.74428832e-28 -1.43947478e-27 7.13104538e-10] [ 5.74428832e-28 -1.43947478e-27 7.13104538e-10] [ 5.74428832e-28 -1.43947478e-27 7.13104538e-10] [ 3.94978027e-27 -9.89784770e-27 4.90331627e-09] [ 3.94978027e-27 -9.89784770e-27 4.90331627e-09] [ 3.94978027e-27 -9.89784770e-27 4.90331627e-09] [-2.44691019e-28 6.13177006e-28 -3.03763089e-10] [-2.44691019e-28 6.13177006e-28 -3.03763089e-10] [-2.44691019e-28 6.13177006e-28 -3.03763089e-10] [ 2.52936328e-27 -6.33839119e-27 3.13998938e-09] [ 2.52936328e-27 -6.33839119e-27 3.13998938e-09] [ 2.52936328e-27 -6.33839119e-27 3.13998938e-09] [-2.37410414e-27 5.94932366e-27 -2.94724837e-09] [-2.37410414e-27 5.94932366e-27 -2.94724837e-09] [-2.37410414e-27 5.94932366e-27 -2.94724837e-09] [-3.20885422e-27 8.04114359e-27 -3.98351959e-09] [-3.20885422e-27 8.04114359e-27 -3.98351959e-09] [-3.20885422e-27 8.04114359e-27 -3.98351959e-09] [-2.52410247e-27 6.32520800e-27 -3.13345853e-09] [-2.52410247e-27 6.32520800e-27 -3.13345853e-09] [-2.52410247e-27 6.32520800e-27 -3.13345853e-09] [ 1.55907366e-27 -3.90691953e-27 1.93545735e-09] [ 1.55907366e-27 -3.90691953e-27 1.93545735e-09] [ 1.55907366e-27 -3.90691953e-27 1.93545735e-09] [ 7.79308571e-28 -1.95288776e-27 9.67445309e-10] [ 7.79308571e-28 -1.95288776e-27 9.67445309e-10] [ 7.79308571e-28 -1.95288776e-27 9.67445309e-10] [ 3.71148228e-27 -9.30069112e-27 4.60748958e-09] [ 3.71148228e-27 -9.30069112e-27 4.60748958e-09] [ 3.71148228e-27 -9.30069112e-27 4.60748958e-09]] stress = [-3.32761938e-11 -3.32761938e-11 6.83334251e-11 -8.22023511e-27 1.41490827e-26 -1.04849291e-27] 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