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: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 09:39:56 -113.447431 1.804815 BFGS: 1 09:39:56 -113.533775 1.076072 BFGS: 2 09:39:56 -113.600909 0.480596 BFGS: 3 09:39:56 -113.608398 0.447538 BFGS: 4 09:39:56 -113.628706 0.337044 BFGS: 5 09:39:56 -113.650687 0.378947 BFGS: 6 09:39:56 -113.668783 0.293106 BFGS: 7 09:39:56 -113.677124 0.084835 BFGS: 8 09:39:56 -113.677735 0.051942 BFGS: 9 09:39:56 -113.677858 0.042340 BFGS: 10 09:39:56 -113.677952 0.040879 BFGS: 11 09:39:56 -113.678196 0.031276 BFGS: 12 09:39:56 -113.678421 0.027283 BFGS: 13 09:39:56 -113.678540 0.011783 BFGS: 14 09:39:56 -113.678559 0.004556 BFGS: 15 09:39:56 -113.678560 0.004332 BFGS: 16 09:39:56 -113.678561 0.004115 BFGS: 17 09:39:56 -113.678562 0.003139 BFGS: 18 09:39:56 -113.678563 0.001763 BFGS: 19 09:39:56 -113.678564 0.001023 BFGS: 20 09:39:56 -113.678564 0.000249 BFGS: 21 09:39:56 -113.678564 0.000038 BFGS: 22 09:39:56 -113.678564 0.000003 BFGS: 23 09:39:56 -113.678564 0.000000 BFGS: 24 09:39:56 -113.678564 0.000000 Minimization converged after 24 steps. Maximum force component: 1.4531765443748237e-09 eV/Angstrom Maximum stress component: 3.9940392022633117e-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 = [[1.84431541e-01 1.66809934e-01 0.00000000e+00] [8.15568459e-01 8.33190066e-01 2.24978660e-35] [8.15568459e-01 1.66809934e-01 0.00000000e+00] [1.84431541e-01 8.33190066e-01 7.28586684e-36] [6.84431541e-01 6.66809934e-01 0.00000000e+00] [3.15568459e-01 3.33190066e-01 2.17227683e-35] [3.15568459e-01 6.66809934e-01 0.00000000e+00] [6.84431541e-01 3.33190066e-01 1.62218220e-36] [1.89274172e-01 4.09406428e-01 5.00000000e-01] [8.10725828e-01 5.90593572e-01 5.00000000e-01] [8.10725828e-01 4.09406428e-01 5.00000000e-01] [1.89274172e-01 5.90593572e-01 5.00000000e-01] [6.89274172e-01 9.09406428e-01 5.00000000e-01] [3.10725828e-01 9.05935715e-02 5.00000000e-01] [3.10725828e-01 9.09406428e-01 5.00000000e-01] [6.89274172e-01 9.05935715e-02 5.00000000e-01]] cellpar = Cell([[4.207147210159807, 1.781514823307003e-37, 0.0], [-2.419860351439629e-37, 8.806701670433798, 0.0], [0.0, 0.0, 2.5410335544745446]]) forces = [[-2.38943858e-10 1.45317654e-09 0.00000000e+00] [ 2.38943858e-10 -1.45317654e-09 -1.56603284e-32] [ 2.38943858e-10 1.45317654e-09 0.00000000e+00] [-2.38943858e-10 -1.45317654e-09 0.00000000e+00] [-2.38943858e-10 1.45317654e-09 0.00000000e+00] [ 2.38943858e-10 -1.45317654e-09 0.00000000e+00] [ 2.38943858e-10 1.45317654e-09 0.00000000e+00] [-2.38943858e-10 -1.45317654e-09 0.00000000e+00] [ 4.97023468e-10 5.54710550e-10 0.00000000e+00] [-4.97023468e-10 -5.54710550e-10 3.13206567e-32] [-4.97023468e-10 5.54710550e-10 -3.13206567e-32] [ 4.97023468e-10 -5.54710550e-10 -1.25282627e-31] [ 4.97023468e-10 5.54710550e-10 3.13206567e-32] [-4.97023468e-10 -5.54710550e-10 0.00000000e+00] [-4.97023468e-10 5.54710550e-10 0.00000000e+00] [ 4.97023468e-10 -5.54710550e-10 -6.26413134e-32]] stress = [-2.30469356e-10 -1.08637445e-10 -3.99403920e-10 0.00000000e+00 0.00000000e+00 -1.33069786e-33] energy per atom = -7.1049102761759215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0