element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 14:40:37 -4.154655 1.2361 BFGS: 1 14:40:37 -4.230029 2.5720 BFGS: 2 14:40:37 -4.248452 8.1722 BFGS: 3 14:40:37 -4.290542 3.2130 BFGS: 4 14:40:37 -4.341136 2.0408 BFGS: 5 14:40:37 -4.231749 9.5830 BFGS: 6 14:40:37 -4.358872 1.6400 BFGS: 7 14:40:37 -4.369953 1.5613 BFGS: 8 14:40:37 -4.199295 13.5234 BFGS: 9 14:40:37 -4.377542 1.1362 BFGS: 10 14:40:37 -4.380260 0.6059 BFGS: 11 14:40:37 -4.381280 0.0394 BFGS: 12 14:40:37 -4.381296 0.0254 BFGS: 13 14:40:37 -4.381299 0.0027 BFGS: 14 14:40:37 -4.381299 0.0001 BFGS: 15 14:40:37 -4.381299 0.0000 BFGS: 16 14:40:37 -4.381299 0.0000 BFGS: 17 14:40:37 -4.381299 0.0000 Minimization converged after 17 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7804423109665935e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.5571871301594493, -3.557213855028762e-17, 5.9680041788678157e-36], [-1.2785935650797247, 2.214589016948707, 1.2498138622529827e-35], [2.2810847884182924e-34, -5.829897632340617e-34, 2.3661718342146236]]) forces = [[0. 0. 0.]] stress = [-1.78044231e-11 -1.78044231e-11 1.39607521e-12 2.45024665e-34 -2.54637102e-34 1.07558882e-27] energy per atom = -4.381299177696485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0