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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 14:54:14 -58.702047 41.476182 BFGS: 1 14:54:14 -70.416358 9.052113 BFGS: 2 14:54:15 -72.035459 8.677172 BFGS: 3 14:54:15 -73.421077 8.323099 BFGS: 4 14:54:15 -74.697485 7.979703 BFGS: 5 14:54:15 -75.899407 7.644904 BFGS: 6 14:54:16 -77.040436 7.318153 BFGS: 7 14:54:16 -78.127129 6.999253 BFGS: 8 14:54:16 -79.163221 6.688081 BFGS: 9 14:54:16 -80.151183 6.384518 BFGS: 10 14:54:17 -81.092860 6.088434 BFGS: 11 14:54:17 -81.989769 5.799693 BFGS: 12 14:54:17 -82.843237 5.518154 BFGS: 13 14:54:17 -83.654481 5.243674 BFGS: 14 14:54:17 -84.424640 4.976110 BFGS: 15 14:54:18 -85.154804 4.715321 BFGS: 16 14:54:18 -85.846020 4.461166 BFGS: 17 14:54:18 -86.499306 4.213507 BFGS: 18 14:54:19 -87.115651 3.972210 BFGS: 19 14:54:19 -87.696018 3.737141 BFGS: 20 14:54:19 -88.241349 3.508169 BFGS: 21 14:54:19 -88.752566 3.285166 BFGS: 22 14:54:20 -89.230567 3.068008 BFGS: 23 14:54:20 -89.676233 2.856571 BFGS: 24 14:54:20 -90.090427 2.650735 BFGS: 25 14:54:21 -90.473992 2.450383 BFGS: 26 14:54:21 -90.827754 2.255399 BFGS: 27 14:54:21 -91.152520 2.065671 BFGS: 28 14:54:21 -91.449083 1.881087 BFGS: 29 14:54:22 -91.718218 1.701541 BFGS: 30 14:54:22 -91.960685 1.526928 BFGS: 31 14:54:22 -92.177227 1.357144 BFGS: 32 14:54:22 -92.368574 1.192090 BFGS: 33 14:54:22 -92.535439 1.031669 BFGS: 34 14:54:23 -92.678525 0.875787 BFGS: 35 14:54:23 -92.798519 0.724354 BFGS: 36 14:54:23 -92.896096 0.577285 BFGS: 37 14:54:23 -92.971921 0.434499 BFGS: 38 14:54:23 -93.026650 0.295927 BFGS: 39 14:54:23 -93.060934 0.161519 BFGS: 40 14:54:24 -93.075435 0.071294 BFGS: 41 14:54:24 -93.076090 0.067122 BFGS: 42 14:54:24 -93.076133 0.057197 BFGS: 43 14:54:24 -93.076238 0.008020 BFGS: 44 14:54:24 -93.076243 0.000731 BFGS: 45 14:54:24 -93.076244 0.000131 BFGS: 46 14:54:25 -93.076244 0.000011 BFGS: 47 14:54:25 -93.076244 0.000000 BFGS: 48 14:54:25 -93.076244 0.000000 Minimization converged after 48 steps. Maximum force component: 2.3889870637283666e-10 eV/Angstrom Maximum stress component: 5.2910883281577186e-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([[5.478904631353527, 7.194116788262543e-32, 4.430419675695585e-33], [4.7616351480112737e-32, 5.478904631353527, -1.486597132157521e-17], [3.2097968675279447e-32, -1.4865971321575226e-17, 5.478904631353527]]) forces = [[ 2.38898706e-10 2.38898706e-10 2.38898706e-10] [-2.38898706e-10 -2.38898706e-10 2.38898706e-10] [-2.38898706e-10 2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 -2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 2.38898706e-10 -2.38898706e-10] [-2.38898706e-10 -2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 -2.38898706e-10 2.38898706e-10] [-2.38898706e-10 2.38898706e-10 2.38898706e-10] [ 2.38898706e-10 2.38898706e-10 2.38898706e-10] [-2.38898706e-10 -2.38898706e-10 2.38898706e-10] [-2.38898706e-10 2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 -2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 2.38898706e-10 -2.38898706e-10] [-2.38898706e-10 -2.38898706e-10 -2.38898706e-10] [ 2.38898706e-10 -2.38898706e-10 2.38898706e-10] [-2.38898706e-10 2.38898706e-10 2.38898706e-10]] stress = [-5.29108833e-11 -5.29108833e-11 -5.29108833e-11 -8.17729888e-28 -2.73742178e-34 9.38877587e-51] energy per atom = -5.817265225187084 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0