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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:42:15 -35.043632 17.046823 BFGS: 1 16:42:15 -52.007163 20.563810 BFGS: 2 16:42:15 -66.576491 12.430372 BFGS: 3 16:42:15 -69.317949 10.201370 BFGS: 4 16:42:15 -70.789179 9.104183 BFGS: 5 16:42:16 -72.084082 8.319433 BFGS: 6 16:42:16 -73.287209 7.680282 BFGS: 7 16:42:16 -74.414825 7.124285 BFGS: 8 16:42:16 -75.472269 6.621770 BFGS: 9 16:42:16 -76.462789 6.157598 BFGS: 10 16:42:16 -77.389240 5.723690 BFGS: 11 16:42:16 -78.254387 5.315444 BFGS: 12 16:42:16 -79.060919 4.929983 BFGS: 13 16:42:16 -79.811431 4.565292 BFGS: 14 16:42:16 -80.508414 4.219810 BFGS: 15 16:42:16 -81.154244 3.892228 BFGS: 16 16:42:16 -81.751189 3.581404 BFGS: 17 16:42:16 -82.301412 3.286307 BFGS: 18 16:42:17 -82.806972 3.006001 BFGS: 19 16:42:17 -83.269836 2.739631 BFGS: 20 16:42:17 -83.691881 2.486411 BFGS: 21 16:42:17 -84.074905 2.245622 BFGS: 22 16:42:17 -84.420626 2.016601 BFGS: 23 16:42:17 -84.730692 1.798740 BFGS: 24 16:42:17 -85.006684 1.591476 BFGS: 25 16:42:17 -85.250121 1.394289 BFGS: 26 16:42:17 -85.462462 1.206698 BFGS: 27 16:42:17 -85.645113 1.028250 BFGS: 28 16:42:17 -85.799426 0.858523 BFGS: 29 16:42:17 -85.926703 0.697116 BFGS: 30 16:42:17 -86.028201 0.543642 BFGS: 31 16:42:17 -86.105131 0.397723 BFGS: 32 16:42:17 -86.158662 0.258967 BFGS: 33 16:42:17 -86.189923 0.126920 BFGS: 34 16:42:18 -86.199980 0.007716 BFGS: 35 16:42:18 -86.200004 0.002113 BFGS: 36 16:42:18 -86.200004 0.000955 BFGS: 37 16:42:18 -86.200004 0.000111 BFGS: 38 16:42:18 -86.200004 0.000002 BFGS: 39 16:42:18 -86.200004 0.000001 BFGS: 40 16:42:18 -86.200004 0.000000 BFGS: 41 16:42:18 -86.200004 0.000000 Minimization converged after 41 steps. Maximum force component: 4.728487655073513e-10 eV/Angstrom Maximum stress component: 4.0787405906640904e-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 = [[0.16402814 0.16402814 0.16402814] [0.83597186 0.83597186 0.16402814] [0.83597186 0.16402814 0.83597186] [0.16402814 0.83597186 0.83597186] [0.16402814 0.16402814 0.83597186] [0.83597186 0.83597186 0.83597186] [0.16402814 0.83597186 0.16402814] [0.83597186 0.16402814 0.16402814] [0.66402814 0.66402814 0.66402814] [0.33597186 0.33597186 0.66402814] [0.33597186 0.66402814 0.33597186] [0.66402814 0.33597186 0.33597186] [0.66402814 0.66402814 0.33597186] [0.33597186 0.33597186 0.33597186] [0.66402814 0.33597186 0.66402814] [0.33597186 0.66402814 0.66402814]] cellpar = Cell([[5.38324940479048, 2.516320556048094e-32, 2.5180164363020365e-33], [2.373097119351785e-32, 5.38324940479048, 6.11061312243811e-18], [-2.491691405920234e-33, 6.110613122438132e-18, 5.38324940479048]]) forces = [[-4.72848766e-10 -4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 -4.72848766e-10 4.72848766e-10] [-4.72848766e-10 4.72848766e-10 4.72848766e-10] [-4.72848766e-10 -4.72848766e-10 4.72848766e-10] [ 4.72848766e-10 4.72848766e-10 4.72848766e-10] [-4.72848766e-10 4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 -4.72848766e-10 -4.72848766e-10] [-4.72848766e-10 -4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 -4.72848766e-10 4.72848766e-10] [-4.72848766e-10 4.72848766e-10 4.72848766e-10] [-4.72848766e-10 -4.72848766e-10 4.72848766e-10] [ 4.72848766e-10 4.72848766e-10 4.72848766e-10] [-4.72848766e-10 4.72848766e-10 -4.72848766e-10] [ 4.72848766e-10 -4.72848766e-10 -4.72848766e-10]] stress = [ 4.07874059e-11 4.07874059e-11 4.07874059e-11 -5.48934186e-30 -1.36107305e-32 -1.38158484e-50] energy per atom = -5.387500263312265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0