element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 17:43:07 -58.702047 41.4762 BFGS: 1 17:43:07 -70.416358 9.0521 BFGS: 2 17:43:07 -72.035459 8.6772 BFGS: 3 17:43:07 -73.421077 8.3231 BFGS: 4 17:43:07 -74.697485 7.9797 BFGS: 5 17:43:07 -75.899407 7.6449 BFGS: 6 17:43:07 -77.040436 7.3182 BFGS: 7 17:43:07 -78.127129 6.9993 BFGS: 8 17:43:07 -79.163221 6.6881 BFGS: 9 17:43:07 -80.151183 6.3845 BFGS: 10 17:43:07 -81.092860 6.0884 BFGS: 11 17:43:07 -81.989769 5.7997 BFGS: 12 17:43:07 -82.843237 5.5182 BFGS: 13 17:43:07 -83.654481 5.2437 BFGS: 14 17:43:07 -84.424640 4.9761 BFGS: 15 17:43:07 -85.154804 4.7153 BFGS: 16 17:43:07 -85.846020 4.4612 BFGS: 17 17:43:07 -86.499306 4.2135 BFGS: 18 17:43:07 -87.115651 3.9722 BFGS: 19 17:43:07 -87.696018 3.7371 BFGS: 20 17:43:07 -88.241349 3.5082 BFGS: 21 17:43:07 -88.752566 3.2852 BFGS: 22 17:43:07 -89.230567 3.0680 BFGS: 23 17:43:07 -89.676233 2.8566 BFGS: 24 17:43:07 -90.090427 2.6507 BFGS: 25 17:43:07 -90.473992 2.4504 BFGS: 26 17:43:07 -90.827754 2.2554 BFGS: 27 17:43:07 -91.152520 2.0657 BFGS: 28 17:43:07 -91.449083 1.8811 BFGS: 29 17:43:07 -91.718218 1.7015 BFGS: 30 17:43:07 -91.960685 1.5269 BFGS: 31 17:43:07 -92.177227 1.3571 BFGS: 32 17:43:07 -92.368574 1.1921 BFGS: 33 17:43:07 -92.535439 1.0317 BFGS: 34 17:43:07 -92.678525 0.8758 BFGS: 35 17:43:07 -92.798519 0.7244 BFGS: 36 17:43:07 -92.896096 0.5773 BFGS: 37 17:43:07 -92.971921 0.4345 BFGS: 38 17:43:07 -93.026650 0.2959 BFGS: 39 17:43:07 -93.060934 0.1615 BFGS: 40 17:43:07 -93.075435 0.0713 BFGS: 41 17:43:07 -93.076090 0.0671 BFGS: 42 17:43:07 -93.076133 0.0572 BFGS: 43 17:43:07 -93.076238 0.0080 BFGS: 44 17:43:07 -93.076243 0.0007 BFGS: 45 17:43:07 -93.076244 0.0001 BFGS: 46 17:43:07 -93.076244 0.0000 BFGS: 47 17:43:07 -93.076244 0.0000 BFGS: 48 17:43:07 -93.076244 0.0000 Minimization converged after 48 steps. Maximum force component: 2.389730265524767e-10 eV/Angstrom Maximum stress component: 5.2912214020075176e-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'] basis = [[0.15787243 0.15787243 0.15787243] [0.84212757 0.84212757 0.15787243] [0.84212757 0.15787243 0.84212757] [0.15787243 0.84212757 0.84212757] [0.15787243 0.15787243 0.84212757] [0.84212757 0.84212757 0.84212757] [0.15787243 0.84212757 0.15787243] [0.84212757 0.15787243 0.15787243] [0.65787243 0.65787243 0.65787243] [0.34212757 0.34212757 0.65787243] [0.34212757 0.65787243 0.34212757] [0.65787243 0.34212757 0.34212757] [0.65787243 0.65787243 0.34212757] [0.34212757 0.34212757 0.34212757] [0.65787243 0.34212757 0.65787243] [0.34212757 0.65787243 0.65787243]] cellpar = Cell([[5.478904631353517, 1.1145363689605242e-31, 3.040183987924272e-32], [-1.6247041789568885e-31, 5.478904631353517, 5.851120827687585e-17], [1.1503005081202937e-31, 5.851120827687577e-17, 5.478904631353517]]) forces = [[ 2.38973027e-10 2.38973027e-10 2.38973027e-10] [-2.38973027e-10 -2.38973027e-10 2.38973027e-10] [-2.38973027e-10 2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 -2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 2.38973027e-10 -2.38973027e-10] [-2.38973027e-10 -2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 -2.38973027e-10 2.38973027e-10] [-2.38973027e-10 2.38973027e-10 2.38973027e-10] [ 2.38973027e-10 2.38973027e-10 2.38973027e-10] [-2.38973027e-10 -2.38973027e-10 2.38973027e-10] [-2.38973027e-10 2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 -2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 2.38973027e-10 -2.38973027e-10] [-2.38973027e-10 -2.38973027e-10 -2.38973027e-10] [ 2.38973027e-10 -2.38973027e-10 2.38973027e-10] [-2.38973027e-10 2.38973027e-10 2.38973027e-10]] stress = [-5.29122140e-11 -5.29122140e-11 -5.29122140e-11 1.61148094e-26 5.47484356e-34 -1.69187281e-49] energy per atom = -5.817265225187091 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0