element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:27 -209.145829 0.288412 BFGS: 1 15:13:27 -209.156708 0.281837 BFGS: 2 15:13:27 -209.189347 0.239937 BFGS: 3 15:13:27 -209.193572 0.232883 BFGS: 4 15:13:27 -209.220226 0.190749 BFGS: 5 15:13:27 -209.241642 0.153086 BFGS: 6 15:13:27 -209.260276 0.143672 BFGS: 7 15:13:27 -209.277274 0.152829 BFGS: 8 15:13:27 -209.293036 0.149137 BFGS: 9 15:13:27 -209.307165 0.127752 BFGS: 10 15:13:27 -209.318033 0.078122 BFGS: 11 15:13:28 -209.321155 0.032823 BFGS: 12 15:13:28 -209.321968 0.013574 BFGS: 13 15:13:28 -209.322125 0.008761 BFGS: 14 15:13:28 -209.322144 0.004874 BFGS: 15 15:13:28 -209.322153 0.001145 BFGS: 16 15:13:28 -209.322155 0.000187 BFGS: 17 15:13:28 -209.322155 0.000044 BFGS: 18 15:13:28 -209.322155 0.000004 BFGS: 19 15:13:28 -209.322155 0.000001 BFGS: 20 15:13:28 -209.322155 0.000000 BFGS: 21 15:13:28 -209.322155 0.000000 BFGS: 22 15:13:29 -209.322155 0.000000 Minimization converged after 22 steps. Maximum force component: 1.4930719996591093e-09 eV/Angstrom Maximum stress component: 3.44893791606775e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.84873792e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.00309437e-36 5.00000000e-01 2.50000000e-01] [1.41057409e-37 5.00000000e-01 7.50000000e-01] [6.83702665e-01 6.83702665e-01 6.83702665e-01] [3.16297335e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 3.16297335e-01] [1.83702665e-01 1.83702665e-01 8.16297335e-01] [8.16297335e-01 8.16297335e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 1.83702665e-01] [3.16297335e-01 3.16297335e-01 3.16297335e-01] [6.83702665e-01 6.83702665e-01 3.16297335e-01] [6.83702665e-01 3.16297335e-01 6.83702665e-01] [3.16297335e-01 6.83702665e-01 6.83702665e-01] [8.16297335e-01 8.16297335e-01 1.83702665e-01] [1.83702665e-01 1.83702665e-01 1.83702665e-01] [8.16297335e-01 1.83702665e-01 8.16297335e-01] [1.83702665e-01 8.16297335e-01 8.16297335e-01] [3.57259317e-36 3.07443779e-01 1.17512741e-01] [0.00000000e+00 6.92556221e-01 1.17512741e-01] [3.61008230e-37 3.07443779e-01 8.82487259e-01] [0.00000000e+00 6.92556221e-01 8.82487259e-01] [1.17512741e-01 3.79831722e-35 3.07443779e-01] [1.17512741e-01 1.89915861e-35 6.92556221e-01] [8.82487259e-01 1.89915861e-35 3.07443779e-01] [8.82487259e-01 0.00000000e+00 6.92556221e-01] [3.07443779e-01 1.17512741e-01 2.37394827e-36] [6.92556221e-01 1.17512741e-01 0.00000000e+00] [3.07443779e-01 8.82487259e-01 1.89915861e-35] [6.92556221e-01 8.82487259e-01 0.00000000e+00] [8.07443779e-01 5.00000000e-01 3.82487259e-01] [1.92556221e-01 5.00000000e-01 3.82487259e-01] [8.07443779e-01 5.00000000e-01 6.17512741e-01] [1.92556221e-01 5.00000000e-01 6.17512741e-01] [5.00000000e-01 6.17512741e-01 1.92556221e-01] [5.00000000e-01 6.17512741e-01 8.07443779e-01] [5.00000000e-01 3.82487259e-01 1.92556221e-01] [5.00000000e-01 3.82487259e-01 8.07443779e-01] [6.17512741e-01 8.07443779e-01 5.00000000e-01] [6.17512741e-01 1.92556221e-01 5.00000000e-01] [3.82487259e-01 8.07443779e-01 5.00000000e-01] [3.82487259e-01 1.92556221e-01 5.00000000e-01]] cellpar = Cell([[10.140964172677498, -3.2052048187726955e-32, -1.0975390734742766e-32], [-3.8169214030713595e-32, 10.140964172677498, -1.8054328321082062e-18], [2.4329177918481554e-33, -1.8054328321082417e-18, 10.140964172677498]]) forces = [[ 7.64127793e-64 -2.08328390e-31 -8.33313560e-32] [-4.50479868e-64 1.24997034e-31 8.33313560e-32] [-8.33313560e-32 1.48357852e-50 -8.33313560e-32] [ 1.66662712e-31 -4.45073556e-50 2.49994068e-31] [-8.33313560e-32 -8.33313560e-32 1.48357852e-50] [ 1.66662712e-31 1.66662712e-31 -2.96715704e-50] [ 1.49307200e-09 1.49307200e-09 1.49307200e-09] [-1.49307200e-09 -1.49307200e-09 1.49307200e-09] [-1.49307200e-09 1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 -1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 1.49307200e-09 -1.49307200e-09] [-1.49307200e-09 -1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 -1.49307200e-09 1.49307200e-09] [-1.49307200e-09 1.49307200e-09 1.49307200e-09] [-1.49307200e-09 -1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 -1.49307200e-09 1.49307200e-09] [-1.49307200e-09 1.49307200e-09 1.49307200e-09] [-1.49307200e-09 -1.49307200e-09 1.49307200e-09] [ 1.49307200e-09 1.49307200e-09 1.49307200e-09] [-1.49307200e-09 1.49307200e-09 -1.49307200e-09] [ 1.49307200e-09 -1.49307200e-09 -1.49307200e-09] [-4.74114914e-43 4.14968076e-11 -1.32519144e-09] [-1.61738200e-43 -4.14968076e-11 -1.32519144e-09] [ 1.61738200e-43 4.14968076e-11 1.32519144e-09] [ 1.66662712e-31 -4.14968076e-11 1.32519144e-09] [-1.32519144e-09 -7.38782798e-30 4.14968076e-11] [-1.32519144e-09 7.38782798e-30 -4.14968076e-11] [ 1.32519144e-09 -7.38782798e-30 4.14968076e-11] [ 1.32519144e-09 7.55449069e-30 -4.14968076e-11] [ 4.14968076e-11 -1.32519144e-09 2.35845332e-28] [-4.14968076e-11 -1.32519144e-09 2.35928664e-28] [ 4.14968076e-11 1.32519144e-09 -2.36011995e-28] [-4.14968076e-11 1.32519144e-09 -2.35845332e-28] [ 4.14968076e-11 -2.35928664e-28 1.32519144e-09] [-4.14968076e-11 -2.36095327e-28 1.32519144e-09] [ 4.14968076e-11 2.35928664e-28 -1.32519144e-09] [-4.14968076e-11 2.35928664e-28 -1.32519144e-09] [ 4.97788537e-42 -1.32519144e-09 -4.14968076e-11] [ 4.99779636e-42 -1.32519144e-09 4.14968076e-11] [-1.66662712e-31 1.32519144e-09 -4.14968076e-11] [-4.97788537e-42 1.32519144e-09 4.14968076e-11] [-1.32519144e-09 4.14968076e-11 -7.38782798e-30] [-1.32519144e-09 -4.14968076e-11 7.38782798e-30] [ 1.32519144e-09 4.14968076e-11 -7.38782798e-30] [ 1.32519144e-09 -4.14968076e-11 7.22116527e-30]] stress = [ 3.44893792e-12 3.44893792e-12 3.44893792e-12 -9.86529874e-29 -1.00458720e-60 5.02038061e-60] energy per atom = -4.550481624715858 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0