element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 11:39:55 -202.451235 0.273564 BFGS: 1 11:39:55 -202.461150 0.257773 BFGS: 2 11:39:55 -202.472622 0.237402 BFGS: 3 11:39:55 -202.477948 0.227026 BFGS: 4 11:39:55 -202.489958 0.189084 BFGS: 5 11:39:55 -202.501142 0.232240 BFGS: 6 11:39:55 -202.516987 0.319119 BFGS: 7 11:39:55 -202.528825 0.256342 BFGS: 8 11:39:55 -202.534128 0.109196 BFGS: 9 11:39:55 -202.535507 0.074268 BFGS: 10 11:39:55 -202.536254 0.051875 BFGS: 11 11:39:55 -202.536744 0.032054 BFGS: 12 11:39:55 -202.536897 0.014281 BFGS: 13 11:39:55 -202.536918 0.004617 BFGS: 14 11:39:55 -202.536922 0.004772 BFGS: 15 11:39:55 -202.536927 0.005219 BFGS: 16 11:39:55 -202.536933 0.005336 BFGS: 17 11:39:55 -202.536940 0.003966 BFGS: 18 11:39:55 -202.536945 0.002717 BFGS: 19 11:39:55 -202.536947 0.001866 BFGS: 20 11:39:55 -202.536947 0.001833 BFGS: 21 11:39:55 -202.536947 0.001799 BFGS: 22 11:39:55 -202.536947 0.001703 BFGS: 23 11:39:55 -202.536948 0.001876 BFGS: 24 11:39:55 -202.536949 0.002598 BFGS: 25 11:39:55 -202.536950 0.002441 BFGS: 26 11:39:55 -202.536951 0.001254 BFGS: 27 11:39:55 -202.536951 0.000299 BFGS: 28 11:39:55 -202.536951 0.000112 BFGS: 29 11:39:55 -202.536951 0.000071 BFGS: 30 11:39:55 -202.536951 0.000023 BFGS: 31 11:39:55 -202.536951 0.000008 BFGS: 32 11:39:56 -202.536951 0.000009 BFGS: 33 11:39:56 -202.536951 0.000008 BFGS: 34 11:39:56 -202.536951 0.000009 BFGS: 35 11:39:56 -202.536951 0.000007 BFGS: 36 11:39:56 -202.536951 0.000003 BFGS: 37 11:39:56 -202.536951 0.000001 BFGS: 38 11:39:56 -202.536951 0.000001 BFGS: 39 11:39:56 -202.536951 0.000001 BFGS: 40 11:39:56 -202.536951 0.000000 BFGS: 41 11:39:56 -202.536951 0.000000 BFGS: 42 11:39:56 -202.536951 0.000000 BFGS: 43 11:39:56 -202.536951 0.000000 BFGS: 44 11:39:56 -202.536951 0.000000 BFGS: 45 11:39:56 -202.536951 0.000000 BFGS: 46 11:39:56 -202.536951 0.000000 BFGS: 47 11:39:56 -202.536951 0.000000 BFGS: 48 11:39:56 -202.536951 0.000000 BFGS: 49 11:39:56 -202.536951 0.000000 BFGS: 50 11:39:56 -202.536951 0.000000 BFGS: 51 11:39:56 -202.536951 0.000000 BFGS: 52 11:39:56 -202.536951 0.000000 BFGS: 53 11:39:56 -202.536951 0.000000 BFGS: 54 11:39:56 -202.536951 0.000000 BFGS: 55 11:39:56 -202.536951 0.000000 Minimization converged after 55 steps. Maximum force component: 8.465759204767664e-09 eV/Angstrom Maximum stress component: 1.5865703658919128e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.22601364e-35 2.32986611e-35 1.72022914e-01] [0.00000000e+00 5.80067757e-35 6.72022914e-01] [0.00000000e+00 2.37090098e-35 2.96905185e-01] [5.60911790e-36 0.00000000e+00 7.96905185e-01] [0.00000000e+00 0.00000000e+00 4.21760109e-01] [0.00000000e+00 0.00000000e+00 9.21760109e-01] [3.33333333e-01 6.66666667e-01 4.68033253e-02] [6.66666667e-01 3.33333333e-01 5.46803325e-01] [3.33333333e-01 6.66666667e-01 6.09291154e-01] [6.66666667e-01 3.33333333e-01 1.09291154e-01] [3.33333333e-01 6.66666667e-01 2.34332716e-01] [6.66666667e-01 3.33333333e-01 7.34332716e-01] [3.33333333e-01 6.66666667e-01 8.59276297e-01] [6.66666667e-01 3.33333333e-01 3.59276297e-01] [3.33333333e-01 6.66666667e-01 4.84493269e-01] [6.66666667e-01 3.33333333e-01 9.84493269e-01] [2.27472934e-36 0.00000000e+00 1.25128634e-01] [0.00000000e+00 0.00000000e+00 6.25128634e-01] [7.49490159e-36 0.00000000e+00 2.49953397e-01] [0.00000000e+00 1.57729438e-36 7.49953397e-01] [0.00000000e+00 0.00000000e+00 3.74827740e-01] [0.00000000e+00 0.00000000e+00 8.74827740e-01] [3.33333333e-01 6.66666667e-01 6.71629084e-05] [6.66666667e-01 3.33333333e-01 5.00067163e-01] [3.33333333e-01 6.66666667e-01 5.62357494e-01] [6.66666667e-01 3.33333333e-01 6.23574943e-02] [3.33333333e-01 6.66666667e-01 1.87595323e-01] [6.66666667e-01 3.33333333e-01 6.87595323e-01] [3.33333333e-01 6.66666667e-01 8.12547801e-01] [6.66666667e-01 3.33333333e-01 3.12547801e-01] [3.33333333e-01 6.66666667e-01 4.37597496e-01] [6.66666667e-01 3.33333333e-01 9.37597496e-01]] cellpar = Cell([[3.076030783062901, -2.255080941343536e-18, -1.655355871194557e-34], [-1.5380153915314505, 2.6639208009554083, -3.318683874850979e-34], [1.7793664364295837e-33, 5.1227679906424156e-33, 40.25448659487624]]) forces = [[-4.04426738e-31 -7.00487658e-31 2.76373679e-09] [ 1.22142826e-43 -7.00487658e-31 2.76373679e-09] [-2.02213369e-31 -1.06989919e-42 -8.40722214e-09] [-3.71623890e-43 -1.06989934e-42 -8.40722214e-09] [ 1.85130927e-43 5.32989028e-43 4.18820445e-09] [ 2.02213369e-31 5.32988880e-43 4.18820445e-09] [ 6.06640107e-31 -1.05073149e-30 -5.20642453e-09] [-8.08853476e-31 -6.62566668e-43 -5.20642453e-09] [ 1.11217353e-30 -5.25365744e-31 6.52900317e-09] [-1.21328021e-30 7.00487658e-31 6.52900317e-09] [-4.04426738e-31 -9.99994529e-44 -7.85793652e-10] [ 3.03320054e-31 -3.50243829e-31 -7.85793652e-10] [ 4.04426738e-31 -7.00487658e-31 4.92188376e-09] [-2.02213369e-31 6.26356878e-43 4.92188376e-09] [ 2.22434706e-30 -1.05073149e-30 -5.15921444e-10] [-1.01106685e-30 3.50243829e-31 -5.15921444e-10] [ 2.15258478e-43 7.00487658e-31 4.86927010e-09] [ 8.08853476e-31 6.19660546e-43 4.86927010e-09] [ 4.04426738e-31 -1.07734903e-42 -8.46575920e-09] [-2.02213369e-31 3.50243829e-31 -8.46575920e-09] [ 6.06640107e-31 6.44687504e-43 5.06592968e-09] [ 2.02213369e-31 -3.50243829e-31 5.06592968e-09] [-2.56105730e-43 -7.37324369e-43 -5.79386261e-09] [-2.56105730e-43 -7.37324369e-43 -5.79386261e-09] [-2.02213369e-31 3.50243829e-31 -1.41239478e-09] [ 1.01106685e-30 -3.50243829e-31 -1.41239478e-09] [-1.01106685e-30 1.05073149e-30 2.48871340e-09] [ 1.01106685e-30 -7.00487658e-31 2.48871340e-09] [ 4.04426738e-31 -3.44898235e-43 -2.71019290e-09] [-2.02213369e-31 3.50243829e-31 -2.71019290e-09] [ 7.07746792e-31 -5.25365744e-31 2.47083520e-09] [-7.07746792e-31 7.00487658e-31 2.47083520e-09]] stress = [ 1.01416284e-10 1.01416284e-10 -1.58657037e-10 7.82456619e-40 2.71050928e-40 -4.87900538e-26] energy per atom = -6.329279733823351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0