element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:31:34 -112.081356 4.8839 BFGS: 1 16:31:34 -108.712442 17.0454 BFGS: 2 16:31:34 -112.430976 2.6948 BFGS: 3 16:31:34 -111.618058 8.5497 BFGS: 4 16:31:34 -112.513697 2.6283 BFGS: 5 16:31:34 -111.936269 6.1367 BFGS: 6 16:31:34 -112.720165 1.5307 BFGS: 7 16:31:34 -112.687643 2.0538 BFGS: 8 16:31:34 -112.864504 1.4928 BFGS: 9 16:31:34 -112.941156 1.2477 BFGS: 10 16:31:34 -113.009644 1.0545 BFGS: 11 16:31:34 -113.071532 0.8887 BFGS: 12 16:31:34 -113.126115 0.7371 BFGS: 13 16:31:34 -113.172431 0.5945 BFGS: 14 16:31:34 -113.210000 0.4583 BFGS: 15 16:31:34 -113.238714 0.3271 BFGS: 16 16:31:34 -113.258685 0.2050 BFGS: 17 16:31:34 -113.270184 0.1986 BFGS: 18 16:31:34 -113.273756 0.1880 BFGS: 19 16:31:34 -113.274395 0.1810 BFGS: 20 16:31:34 -113.278553 0.1116 BFGS: 21 16:31:34 -113.281080 0.0645 BFGS: 22 16:31:34 -113.282291 0.0280 BFGS: 23 16:31:34 -113.282434 0.0177 BFGS: 24 16:31:34 -113.282447 0.0185 BFGS: 25 16:31:34 -113.282457 0.0179 BFGS: 26 16:31:34 -113.282485 0.0148 BFGS: 27 16:31:34 -113.282520 0.0132 BFGS: 28 16:31:34 -113.282550 0.0098 BFGS: 29 16:31:34 -113.282558 0.0034 BFGS: 30 16:31:34 -113.282559 0.0006 BFGS: 31 16:31:34 -113.282559 0.0001 BFGS: 32 16:31:34 -113.282559 0.0000 BFGS: 33 16:31:34 -113.282559 0.0000 BFGS: 34 16:31:34 -113.282559 0.0000 BFGS: 35 16:31:34 -113.282559 0.0000 BFGS: 36 16:31:34 -113.282559 0.0000 Minimization converged after 36 steps. Maximum force component: 4.299727573986444e-09 eV/Angstrom Maximum stress component: 4.631458699237716e-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', 'C'] basis = [[1.86060419e-01 1.67808883e-01 0.00000000e+00] [8.13939581e-01 8.32191117e-01 1.00362789e-34] [8.13939581e-01 1.67808883e-01 9.43793394e-36] [1.86060419e-01 8.32191117e-01 2.27164918e-34] [6.86060419e-01 6.67808883e-01 0.00000000e+00] [3.13939581e-01 3.32191117e-01 1.47032027e-34] [3.13939581e-01 6.67808883e-01 0.00000000e+00] [6.86060419e-01 3.32191117e-01 2.13002506e-34] [1.87684866e-01 4.10270716e-01 5.00000000e-01] [8.12315134e-01 5.89729284e-01 5.00000000e-01] [8.12315134e-01 4.10270716e-01 5.00000000e-01] [1.87684866e-01 5.89729284e-01 5.00000000e-01] [6.87684866e-01 9.10270716e-01 5.00000000e-01] [3.12315134e-01 8.97292836e-02 5.00000000e-01] [3.12315134e-01 9.10270716e-01 5.00000000e-01] [6.87684866e-01 8.97292836e-02 5.00000000e-01]] cellpar = Cell([[4.210639443046742, 5.107455467475015e-37, 0.0], [4.698330242025241e-35, 8.922899274968913, 0.0], [0.0, 0.0, 2.6186661089221683]]) forces = [[-3.78552939e-09 4.29972757e-09 0.00000000e+00] [ 3.78552939e-09 -4.29972757e-09 -6.45551037e-32] [ 3.78552939e-09 4.29972757e-09 0.00000000e+00] [-3.78552939e-09 -4.29972757e-09 1.29110207e-31] [-3.78552939e-09 4.29972757e-09 0.00000000e+00] [ 3.78552939e-09 -4.29972757e-09 0.00000000e+00] [ 3.78552939e-09 4.29972757e-09 0.00000000e+00] [-3.78552939e-09 -4.29972757e-09 0.00000000e+00] [-3.91423344e-09 1.09135934e-09 0.00000000e+00] [ 3.91423344e-09 -1.09135934e-09 0.00000000e+00] [ 3.91423344e-09 1.09135934e-09 0.00000000e+00] [-3.91423344e-09 -1.09135934e-09 0.00000000e+00] [-3.91423344e-09 1.09135934e-09 -6.45551037e-32] [ 3.91423344e-09 -1.09135934e-09 0.00000000e+00] [ 3.91423344e-09 1.09135934e-09 0.00000000e+00] [-3.91423344e-09 -1.09135934e-09 0.00000000e+00]] stress = [ 3.42336918e-10 -2.86321490e-11 -4.63145870e-10 0.00000000e+00 0.00000000e+00 -2.47959561e-45] energy per atom = -7.080159955717735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0