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 17:42:23 -35.043632 17.0468 BFGS: 1 17:42:23 -52.007163 20.5638 BFGS: 2 17:42:23 -66.576491 12.4304 BFGS: 3 17:42:23 -69.317949 10.2014 BFGS: 4 17:42:23 -70.789179 9.1042 BFGS: 5 17:42:23 -72.084082 8.3194 BFGS: 6 17:42:23 -73.287209 7.6803 BFGS: 7 17:42:23 -74.414825 7.1243 BFGS: 8 17:42:23 -75.472269 6.6218 BFGS: 9 17:42:23 -76.462789 6.1576 BFGS: 10 17:42:23 -77.389240 5.7237 BFGS: 11 17:42:23 -78.254387 5.3154 BFGS: 12 17:42:23 -79.060919 4.9300 BFGS: 13 17:42:23 -79.811431 4.5653 BFGS: 14 17:42:23 -80.508414 4.2198 BFGS: 15 17:42:23 -81.154244 3.8922 BFGS: 16 17:42:23 -81.751189 3.5814 BFGS: 17 17:42:23 -82.301412 3.2863 BFGS: 18 17:42:23 -82.806972 3.0060 BFGS: 19 17:42:23 -83.269836 2.7396 BFGS: 20 17:42:23 -83.691881 2.4864 BFGS: 21 17:42:23 -84.074905 2.2456 BFGS: 22 17:42:23 -84.420626 2.0166 BFGS: 23 17:42:23 -84.730692 1.7987 BFGS: 24 17:42:23 -85.006684 1.5915 BFGS: 25 17:42:23 -85.250121 1.3943 BFGS: 26 17:42:23 -85.462462 1.2067 BFGS: 27 17:42:23 -85.645113 1.0282 BFGS: 28 17:42:23 -85.799426 0.8585 BFGS: 29 17:42:23 -85.926703 0.6971 BFGS: 30 17:42:23 -86.028201 0.5436 BFGS: 31 17:42:23 -86.105131 0.3977 BFGS: 32 17:42:23 -86.158662 0.2590 BFGS: 33 17:42:23 -86.189923 0.1269 BFGS: 34 17:42:23 -86.199980 0.0077 BFGS: 35 17:42:23 -86.200004 0.0021 BFGS: 36 17:42:23 -86.200004 0.0010 BFGS: 37 17:42:23 -86.200004 0.0001 BFGS: 38 17:42:23 -86.200004 0.0000 BFGS: 39 17:42:23 -86.200004 0.0000 BFGS: 40 17:42:23 -86.200004 0.0000 BFGS: 41 17:42:23 -86.200004 0.0000 Minimization converged after 41 steps. Maximum force component: 4.728868661747026e-10 eV/Angstrom Maximum stress component: 4.0790411535697293e-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([[5.3832494047904795, 3.910315513673727e-32, 1.4126667429768357e-32], [6.261902948733465e-32, 5.3832494047904795, 1.1118760530424665e-17], [-4.2563105409068566e-32, 1.1118760530424715e-17, 5.3832494047904795]]) forces = [[-4.72886866e-10 -4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 -4.72886866e-10 4.72886866e-10] [-4.72886866e-10 4.72886866e-10 4.72886866e-10] [-4.72886866e-10 -4.72886866e-10 4.72886866e-10] [ 4.72886866e-10 4.72886866e-10 4.72886866e-10] [-4.72886866e-10 4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 -4.72886866e-10 -4.72886866e-10] [-4.72886866e-10 -4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 -4.72886866e-10 4.72886866e-10] [-4.72886866e-10 4.72886866e-10 4.72886866e-10] [-4.72886866e-10 -4.72886866e-10 4.72886866e-10] [ 4.72886866e-10 4.72886866e-10 4.72886866e-10] [-4.72886866e-10 4.72886866e-10 -4.72886866e-10] [ 4.72886866e-10 -4.72886866e-10 -4.72886866e-10]] stress = [4.07904115e-11 4.07904115e-11 4.07904115e-11 3.91445820e-27 2.26845509e-33 1.54429354e-50] energy per atom = -5.387500263312266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0