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 15:56:12 -58.702047 41.476182 BFGS: 1 15:56:12 -70.416358 9.052112 BFGS: 2 15:56:12 -72.035459 8.677172 BFGS: 3 15:56:12 -73.421077 8.323098 BFGS: 4 15:56:12 -74.697485 7.979703 BFGS: 5 15:56:12 -75.899407 7.644904 BFGS: 6 15:56:12 -77.040436 7.318153 BFGS: 7 15:56:12 -78.127129 6.999253 BFGS: 8 15:56:12 -79.163221 6.688081 BFGS: 9 15:56:12 -80.151183 6.384517 BFGS: 10 15:56:12 -81.092860 6.088433 BFGS: 11 15:56:12 -81.989769 5.799692 BFGS: 12 15:56:12 -82.843237 5.518153 BFGS: 13 15:56:12 -83.654481 5.243673 BFGS: 14 15:56:12 -84.424640 4.976110 BFGS: 15 15:56:12 -85.154804 4.715320 BFGS: 16 15:56:12 -85.846020 4.461166 BFGS: 17 15:56:12 -86.499306 4.213507 BFGS: 18 15:56:12 -87.115651 3.972210 BFGS: 19 15:56:12 -87.696018 3.737140 BFGS: 20 15:56:12 -88.241349 3.508168 BFGS: 21 15:56:12 -88.752566 3.285166 BFGS: 22 15:56:12 -89.230567 3.068008 BFGS: 23 15:56:12 -89.676233 2.856571 BFGS: 24 15:56:12 -90.090427 2.650735 BFGS: 25 15:56:12 -90.473992 2.450383 BFGS: 26 15:56:12 -90.827754 2.255399 BFGS: 27 15:56:12 -91.152520 2.065671 BFGS: 28 15:56:12 -91.449083 1.881087 BFGS: 29 15:56:12 -91.718218 1.701541 BFGS: 30 15:56:12 -91.960685 1.526928 BFGS: 31 15:56:12 -92.177227 1.357144 BFGS: 32 15:56:12 -92.368574 1.192090 BFGS: 33 15:56:12 -92.535439 1.031669 BFGS: 34 15:56:13 -92.678525 0.875787 BFGS: 35 15:56:13 -92.798519 0.724354 BFGS: 36 15:56:13 -92.896096 0.577285 BFGS: 37 15:56:13 -92.971921 0.434499 BFGS: 38 15:56:13 -93.026650 0.295927 BFGS: 39 15:56:13 -93.060934 0.161519 BFGS: 40 15:56:13 -93.075435 0.071294 BFGS: 41 15:56:13 -93.076090 0.067122 BFGS: 42 15:56:13 -93.076133 0.057197 BFGS: 43 15:56:13 -93.076238 0.008020 BFGS: 44 15:56:13 -93.076243 0.000731 BFGS: 45 15:56:13 -93.076244 0.000131 BFGS: 46 15:56:13 -93.076244 0.000011 BFGS: 47 15:56:13 -93.076244 0.000000 BFGS: 48 15:56:13 -93.076244 0.000000 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