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 16:38:53 -209.145829 0.288412 BFGS: 1 16:38:53 -209.156708 0.281837 BFGS: 2 16:38:53 -209.189347 0.239937 BFGS: 3 16:38:53 -209.193572 0.232883 BFGS: 4 16:38:53 -209.220226 0.190749 BFGS: 5 16:38:53 -209.241642 0.153086 BFGS: 6 16:38:53 -209.260276 0.143672 BFGS: 7 16:38:53 -209.277274 0.152829 BFGS: 8 16:38:53 -209.293036 0.149137 BFGS: 9 16:38:54 -209.307165 0.127752 BFGS: 10 16:38:54 -209.318033 0.078122 BFGS: 11 16:38:54 -209.321155 0.032823 BFGS: 12 16:38:54 -209.321968 0.013574 BFGS: 13 16:38:54 -209.322125 0.008761 BFGS: 14 16:38:54 -209.322144 0.004874 BFGS: 15 16:38:54 -209.322153 0.001145 BFGS: 16 16:38:55 -209.322155 0.000187 BFGS: 17 16:38:55 -209.322155 0.000044 BFGS: 18 16:38:55 -209.322155 0.000004 BFGS: 19 16:38:55 -209.322155 0.000001 BFGS: 20 16:38:55 -209.322155 0.000000 BFGS: 21 16:38:55 -209.322155 0.000000 BFGS: 22 16:38:55 -209.322155 0.000000 Minimization converged after 22 steps. Maximum force component: 1.4930846586252337e-09 eV/Angstrom Maximum stress component: 3.4486581787056574e-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 1.89915861e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.89915861e-35] [5.00000000e-01 7.50000000e-01 3.79831722e-35] [2.75750809e-36 5.00000000e-01 2.50000000e-01] [9.08520911e-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] [3.42980760e-36 3.07443779e-01 1.17512741e-01] [0.00000000e+00 6.92556221e-01 1.17512741e-01] [1.05172964e-37 3.07443779e-01 8.82487259e-01] [0.00000000e+00 6.92556221e-01 8.82487259e-01] [1.17512741e-01 0.00000000e+00 3.07443779e-01] [1.17512741e-01 0.00000000e+00 6.92556221e-01] [8.82487259e-01 0.00000000e+00 3.07443779e-01] [8.82487259e-01 0.00000000e+00 6.92556221e-01] [3.07443779e-01 1.17512741e-01 2.37394827e-35] [6.92556221e-01 1.17512741e-01 0.00000000e+00] [3.07443779e-01 8.82487259e-01 1.51932689e-34] [6.92556221e-01 8.82487259e-01 1.13949517e-34] [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([[10.140964172677496, -5.595593078643814e-32, 4.163462590082451e-33], [-5.29775976769572e-32, 10.140964172677496, -1.903896167671753e-18], [-9.280951752122957e-33, -1.9038961676717444e-18, 10.140964172677496]]) forces = [[ 2.08328390e-32 -2.08328390e-32 2.08328390e-32] [ 3.64631841e-64 -6.24985170e-32 -4.16656780e-32] [ 4.16656780e-32 3.91122202e-51 -2.08328390e-32] [-8.33313560e-32 1.56246293e-32 6.24985170e-32] [ 2.08328390e-32 2.08328390e-32 3.12492585e-32] [-4.16656780e-32 -8.33313560e-32 1.56448881e-50] [ 1.49308466e-09 1.49308466e-09 1.49308466e-09] [-1.49308466e-09 -1.49308466e-09 1.49308466e-09] [-1.49308466e-09 1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 -1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 1.49308466e-09 -1.49308466e-09] [-1.49308466e-09 -1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 -1.49308466e-09 1.49308466e-09] [-1.49308466e-09 1.49308466e-09 1.49308466e-09] [-1.49308466e-09 -1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 -1.49308466e-09 1.49308466e-09] [-1.49308466e-09 1.49308466e-09 1.49308466e-09] [-1.49308466e-09 -1.49308466e-09 1.49308466e-09] [ 1.49308466e-09 1.49308466e-09 1.49308466e-09] [-1.49308466e-09 1.49308466e-09 -1.49308466e-09] [ 1.49308466e-09 -1.49308466e-09 -1.49308466e-09] [ 9.95982379e-43 4.15032485e-11 -1.32518349e-09] [-1.24997034e-31 -4.15032485e-11 -1.32518349e-09] [ 1.24997034e-31 4.15032485e-11 1.32518349e-09] [ 4.16656780e-32 -4.15032485e-11 1.32518349e-09] [-1.32518349e-09 -7.79194901e-30 4.15032485e-11] [-1.32518349e-09 7.70861765e-30 -4.15032485e-11] [ 1.32518349e-09 -7.66695197e-30 4.15032485e-11] [ 1.32518349e-09 7.83361468e-30 -4.15032485e-11] [ 4.15032485e-11 -1.32518349e-09 2.48752406e-28] [-4.15032485e-11 -1.32518349e-09 2.48710740e-28] [ 4.15032485e-11 1.32518349e-09 -2.48752406e-28] [-4.15032485e-11 1.32518349e-09 -2.48794072e-28] [ 4.15032485e-11 -2.48710740e-28 1.32518349e-09] [-4.15032485e-11 -2.48814904e-28 1.32518349e-09] [ 4.15032485e-11 2.48856570e-28 -1.32518349e-09] [-4.15032485e-11 2.48856570e-28 -1.32518349e-09] [ 8.33313560e-32 -1.32518349e-09 -4.15032485e-11] [-6.24985170e-32 -1.32518349e-09 4.15032485e-11] [-8.33313560e-32 1.32518349e-09 -4.15032485e-11] [ 1.24997034e-31 1.32518349e-09 4.15032485e-11] [-1.32518349e-09 4.15032485e-11 -7.72945049e-30] [-1.32518349e-09 -4.15032485e-11 7.89611320e-30] [ 1.32518349e-09 4.15032485e-11 -7.72945049e-30] [ 1.32518349e-09 -4.15032485e-11 7.68778481e-30]] stress = [ 3.44865818e-12 3.44865818e-12 3.44865818e-12 -4.04338336e-30 1.19856602e-34 -4.42602744e-52] energy per atom = -4.550481624715859 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0