element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:53:12 -70.719703 0.576833 BFGS: 1 15:53:12 -70.778286 0.340396 BFGS: 2 15:53:12 -70.796849 0.294977 BFGS: 3 15:53:12 -70.802255 0.271170 BFGS: 4 15:53:12 -70.817783 0.192465 BFGS: 5 15:53:12 -70.834763 0.202826 BFGS: 6 15:53:12 -70.848405 0.137420 BFGS: 7 15:53:12 -70.852747 0.040363 BFGS: 8 15:53:12 -70.853172 0.004467 BFGS: 9 15:53:12 -70.853186 0.000489 BFGS: 10 15:53:12 -70.853186 0.000028 BFGS: 11 15:53:12 -70.853186 0.000001 BFGS: 12 15:53:12 -70.853186 0.000000 Minimization converged after 12 steps. Maximum force component: 1.2956606765488865e-09 eV/Angstrom Maximum stress component: 1.5894266431439647e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.10235595 0.10235595 0.10235595] [0.39764405 0.89764405 0.60235595] [0.89764405 0.60235595 0.39764405] [0.60235595 0.39764405 0.89764405] [0.60235595 0.60235595 0.60235595] [0.89764405 0.39764405 0.10235595] [0.39764405 0.10235595 0.89764405] [0.10235595 0.89764405 0.39764405] [0.89764405 0.89764405 0.89764405] [0.60235595 0.10235595 0.39764405] [0.10235595 0.39764405 0.60235595] [0.39764405 0.60235595 0.10235595] [0.39764405 0.39764405 0.39764405] [0.10235595 0.60235595 0.89764405] [0.60235595 0.89764405 0.10235595] [0.89764405 0.10235595 0.60235595]] cellpar = Cell([[6.716512118006349, -5.61926621743026e-37, 0.0], [-1.58991794305511e-36, 6.716512118006349, 0.0], [0.0, 0.0, 6.716512118006349]]) forces = [[ 1.29566068e-09 1.29566068e-09 1.29566068e-09] [-1.29566068e-09 -1.29566068e-09 1.29566068e-09] [-1.29566068e-09 1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 -1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 1.29566068e-09 1.29566068e-09] [-1.29566068e-09 -1.29566068e-09 1.29566068e-09] [-1.29566068e-09 1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 -1.29566068e-09 -1.29566068e-09] [-1.29566068e-09 -1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 -1.29566068e-09 1.29566068e-09] [-1.29566068e-09 1.29566068e-09 1.29566068e-09] [-1.29566068e-09 -1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 1.29566068e-09 -1.29566068e-09] [ 1.29566068e-09 -1.29566068e-09 1.29566068e-09] [-1.29566068e-09 1.29566068e-09 1.29566068e-09]] stress = [-1.58942664e-10 -1.58942664e-10 -1.58942664e-10 0.00000000e+00 0.00000000e+00 1.82155209e-34] energy per atom = -4.428324112956785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0