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_MEAM_Wagner_2007_SiC__SM_264944083668_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 12:35:29 -64.311398 0.324775 BFGS: 1 12:35:30 -64.313080 0.265485 BFGS: 2 12:35:30 -64.315392 0.170684 BFGS: 3 12:35:30 -64.318198 0.188935 BFGS: 4 12:35:30 -64.322198 0.198859 BFGS: 5 12:35:30 -64.324294 0.189043 BFGS: 6 12:35:30 -64.324847 0.057384 BFGS: 7 12:35:30 -64.324920 0.032243 BFGS: 8 12:35:30 -64.324945 0.019138 BFGS: 9 12:35:30 -64.324965 0.011130 BFGS: 10 12:35:30 -64.324980 0.014787 BFGS: 11 12:35:31 -64.324990 0.009185 BFGS: 12 12:35:31 -64.324993 0.004254 BFGS: 13 12:35:31 -64.324995 0.003165 BFGS: 14 12:35:31 -64.324996 0.004429 BFGS: 15 12:35:31 -64.324997 0.006186 BFGS: 16 12:35:31 -64.324999 0.004982 BFGS: 17 12:35:31 -64.325000 0.002103 BFGS: 18 12:35:31 -64.325000 0.000432 BFGS: 19 12:35:31 -64.325000 0.000159 BFGS: 20 12:35:31 -64.325000 0.000056 BFGS: 21 12:35:31 -64.325000 0.000001 BFGS: 22 12:35:31 -64.325000 0.000000 BFGS: 23 12:35:31 -64.325000 0.000000 BFGS: 24 12:35:31 -64.325000 0.000000 BFGS: 25 12:35:32 -64.325000 0.000000 BFGS: 26 12:35:32 -64.325000 0.000000 BFGS: 27 12:35:32 -64.325000 0.000000 BFGS: 28 12:35:32 -64.325000 0.000000 BFGS: 29 12:35:32 -64.325000 0.000000 BFGS: 30 12:35:32 -64.325000 0.000000 BFGS: 31 12:35:32 -64.325000 0.000000 BFGS: 32 12:35:32 -64.325000 0.000000 BFGS: 33 12:35:32 -64.325000 0.000000 BFGS: 34 12:35:32 -64.325000 0.000000 BFGS: 35 12:35:32 -64.325000 0.000000 BFGS: 36 12:35:32 -64.325000 0.000000 BFGS: 37 12:35:32 -64.325000 0.000000 BFGS: 38 12:35:32 -64.325000 0.000000 BFGS: 39 12:35:32 -64.325000 0.000000 BFGS: 40 12:35:32 -64.325000 0.000000 BFGS: 41 12:35:33 -64.325000 0.000000 BFGS: 42 12:35:33 -64.325000 0.000000 BFGS: 43 12:35:33 -64.325000 0.000000 BFGS: 44 12:35:33 -64.325000 0.000000 BFGS: 45 12:35:33 -64.325000 0.000000 BFGS: 46 12:35:33 -64.325000 0.000000 BFGS: 47 12:35:33 -64.325000 0.000000 BFGS: 48 12:35:33 -64.325000 0.000000 BFGS: 49 12:35:33 -64.325000 0.000000 BFGS: 50 12:35:33 -64.325000 0.000000 BFGS: 51 12:35:33 -64.325000 0.000000 BFGS: 52 12:35:33 -64.325000 0.000000 Minimization converged after 52 steps. Maximum force component: 9.887769936156587e-09 eV/Angstrom Maximum stress component: 1.8408177075639085e-12 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 1.49994749e-01] [3.33333330e-01 6.66666670e-01 7.49994748e-01] [9.99999997e-01 3.33333328e-09 5.49994748e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994749e-01] [3.33333330e-01 6.66666670e-01 9.99994749e-01] [3.33333330e-01 6.66666670e-01 5.99994748e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994748e-01] [6.66666663e-01 3.33333337e-01 1.99994749e-01]] cellpar = Cell([[3.0827644885382144, 2.2508130186582083e-19, -9.075030607985038e-44], [-1.5413822442691072, 2.669752360958636, -1.7191739635960838e-43], [-3.7048462080971956e-43, 1.1740437224118221e-38, 12.585333323482727]]) forces = [[ 2.41569607e-52 -7.65519712e-48 -8.20610047e-09] [-2.89725859e-52 9.18124012e-48 9.84196458e-09] [-1.02261452e-52 3.24060458e-48 3.47381346e-09] [-7.77493311e-53 2.46383005e-48 2.64113864e-09] [ 2.24746698e-52 -7.12208916e-48 -7.63462760e-09] [-3.24249651e-30 2.80808435e-30 -4.90362217e-09] [ 6.48499303e-30 -5.61616870e-30 9.06631636e-09] [ 3.73015540e-53 -1.18206405e-48 -1.26713084e-09] [-2.02414894e-52 6.41440758e-48 6.87601798e-09] [ 2.91074269e-52 -9.22397041e-48 -9.88776994e-09]] stress = [-6.23512884e-14 -6.23512884e-14 -1.84081771e-12 -4.76983802e-50 -1.65433568e-50 7.44346489e-30] energy per atom = -6.432499999995336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0