element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 15:23:52 -63.365664 0.2221 BFGS: 1 15:23:52 -63.367552 0.1772 BFGS: 2 15:23:52 -63.369621 0.1332 BFGS: 3 15:23:52 -63.373300 0.1906 BFGS: 4 15:23:52 -63.375194 0.1463 BFGS: 5 15:23:52 -63.375778 0.0509 BFGS: 6 15:23:52 -63.375863 0.0212 BFGS: 7 15:23:52 -63.375887 0.0172 BFGS: 8 15:23:52 -63.375901 0.0117 BFGS: 9 15:23:52 -63.375910 0.0090 BFGS: 10 15:23:52 -63.375921 0.0126 BFGS: 11 15:23:52 -63.375931 0.0137 BFGS: 12 15:23:52 -63.375936 0.0077 BFGS: 13 15:23:52 -63.375938 0.0035 BFGS: 14 15:23:52 -63.375940 0.0048 BFGS: 15 15:23:52 -63.375943 0.0063 BFGS: 16 15:23:52 -63.375945 0.0060 BFGS: 17 15:23:52 -63.375946 0.0025 BFGS: 18 15:23:52 -63.375946 0.0004 BFGS: 19 15:23:52 -63.375946 0.0000 BFGS: 20 15:23:52 -63.375946 0.0000 BFGS: 21 15:23:52 -63.375946 0.0000 BFGS: 22 15:23:52 -63.375946 0.0000 BFGS: 23 15:23:52 -63.375946 0.0000 BFGS: 24 15:23:52 -63.375946 0.0000 BFGS: 25 15:23:52 -63.375946 0.0000 BFGS: 26 15:23:52 -63.375946 0.0000 BFGS: 27 15:23:52 -63.375946 0.0000 BFGS: 28 15:23:52 -63.375946 0.0000 BFGS: 29 15:23:52 -63.375946 0.0000 BFGS: 30 15:23:52 -63.375946 0.0000 BFGS: 31 15:23:52 -63.375946 0.0000 BFGS: 32 15:23:52 -63.375946 0.0000 BFGS: 33 15:23:52 -63.375946 0.0000 BFGS: 34 15:23:52 -63.375946 0.0000 BFGS: 35 15:23:52 -63.375946 0.0000 BFGS: 36 15:23:52 -63.375946 0.0000 BFGS: 37 15:23:53 -63.375946 0.0000 BFGS: 38 15:23:53 -63.375946 0.0000 BFGS: 39 15:23:53 -63.375946 0.0000 BFGS: 40 15:23:53 -63.375946 0.0000 BFGS: 41 15:23:53 -63.375946 0.0000 BFGS: 42 15:23:53 -63.375946 0.0000 BFGS: 43 15:23:53 -63.375946 0.0000 BFGS: 44 15:23:53 -63.375946 0.0000 BFGS: 45 15:23:53 -63.375946 0.0000 BFGS: 46 15:23:53 -63.375946 0.0000 BFGS: 47 15:23:53 -63.375946 0.0000 BFGS: 48 15:23:53 -63.375946 0.0000 BFGS: 49 15:23:53 -63.375946 0.0000 BFGS: 50 15:23:53 -63.375946 0.0000 BFGS: 51 15:23:53 -63.375946 0.0000 BFGS: 52 15:23:53 -63.375946 0.0000 BFGS: 53 15:23:53 -63.375946 0.0000 BFGS: 54 15:23:53 -63.375946 0.0000 BFGS: 55 15:23:53 -63.375946 0.0000 BFGS: 56 15:23:53 -63.375946 0.0000 BFGS: 57 15:23:53 -63.375946 0.0000 BFGS: 58 15:23:53 -63.375946 0.0000 Minimization converged after 58 steps. Maximum force component: 9.10978188390152e-09 eV/Angstrom Maximum stress component: 2.2699750951905465e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994748e-01] [3.33333330e-01 6.66666670e-01 7.49994749e-01] [9.99999997e-01 3.33333328e-09 5.49994749e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994748e-01] [3.33333330e-01 6.66666670e-01 9.99994748e-01] [3.33333330e-01 6.66666670e-01 5.99994749e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994749e-01] [6.66666663e-01 3.33333337e-01 1.99994748e-01]] cellpar = Cell([[3.084677811840939, -8.185118903946766e-19, -9.973572173947384e-40], [-1.5423389059204695, 2.671409347544449, -2.0405459219924138e-39], [-4.074925282711776e-39, 7.376733534122188e-37, 12.593144433273661]]) forces = [[-1.80358341e-48 3.26498114e-46 5.57379210e-09] [ 2.94776898e-48 -5.33627116e-46 -9.10978188e-09] [ 1.04715715e-48 -1.89564193e-46 -3.23613325e-09] [ 5.03988885e-49 -9.12358252e-47 -1.55752667e-09] [-2.03058085e-48 3.67590884e-46 6.27530474e-09] [-1.28247330e-48 2.32162878e-46 3.96335403e-09] [ 2.26020529e-48 -4.09159211e-46 -6.98493583e-09] [-9.14691483e-49 1.65584271e-46 2.82676151e-09] [ 1.76429469e-48 -3.19385777e-46 -5.45237428e-09] [-2.49208594e-48 4.51135975e-46 7.70153953e-09]] stress = [-1.53007755e-11 -1.53007755e-11 2.26997510e-11 4.53216365e-47 1.53843092e-47 -4.01041790e-27] energy per atom = -6.337594632028317 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0