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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 -210.084917 0.355662 BFGS: 1 16:38:54 -210.116108 0.156398 BFGS: 2 16:38:54 -210.128354 0.100922 BFGS: 3 16:38:55 -210.132161 0.096334 BFGS: 4 16:38:55 -210.133265 0.093735 BFGS: 5 16:38:56 -210.134108 0.090788 BFGS: 6 16:38:56 -210.135573 0.084424 BFGS: 7 16:38:56 -210.138585 0.090034 BFGS: 8 16:38:56 -210.143477 0.112850 BFGS: 9 16:38:56 -210.148181 0.084033 BFGS: 10 16:38:57 -210.150013 0.027862 BFGS: 11 16:38:57 -210.150242 0.003052 BFGS: 12 16:38:57 -210.150251 0.000190 BFGS: 13 16:38:57 -210.150251 0.000021 BFGS: 14 16:38:58 -210.150251 0.000002 BFGS: 15 16:38:58 -210.150251 0.000000 BFGS: 16 16:38:58 -210.150251 0.000000 BFGS: 17 16:38:58 -210.150251 0.000000 Minimization converged after 17 steps. Maximum force component: 1.601805102909489e-09 eV/Angstrom Maximum stress component: 5.960494516181092e-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 4.72111156e-36] [5.00000000e-01 7.50000000e-01 1.41633347e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83729946e-01 6.83729946e-01 6.83729946e-01] [3.16270054e-01 3.16270054e-01 6.83729946e-01] [3.16270054e-01 6.83729946e-01 3.16270054e-01] [6.83729946e-01 3.16270054e-01 3.16270054e-01] [1.83729946e-01 1.83729946e-01 8.16270054e-01] [8.16270054e-01 8.16270054e-01 8.16270054e-01] [1.83729946e-01 8.16270054e-01 1.83729946e-01] [8.16270054e-01 1.83729946e-01 1.83729946e-01] [3.16270054e-01 3.16270054e-01 3.16270054e-01] [6.83729946e-01 6.83729946e-01 3.16270054e-01] [6.83729946e-01 3.16270054e-01 6.83729946e-01] [3.16270054e-01 6.83729946e-01 6.83729946e-01] [8.16270054e-01 8.16270054e-01 1.83729946e-01] [1.83729946e-01 1.83729946e-01 1.83729946e-01] [8.16270054e-01 1.83729946e-01 8.16270054e-01] [1.83729946e-01 8.16270054e-01 8.16270054e-01] [3.88294626e-42 3.06868795e-01 1.17673651e-01] [8.11615493e-42 6.93131205e-01 1.17673651e-01] [0.00000000e+00 3.06868795e-01 8.82326349e-01] [0.00000000e+00 6.93131205e-01 8.82326349e-01] [1.17673651e-01 0.00000000e+00 3.06868795e-01] [1.17673651e-01 4.72111156e-36 6.93131205e-01] [8.82326349e-01 2.36055578e-36 3.06868795e-01] [8.82326349e-01 9.44222312e-36 6.93131205e-01] [3.06868795e-01 1.17673651e-01 5.90138945e-36] [6.93131205e-01 1.17673651e-01 8.26194523e-36] [3.06868795e-01 8.82326349e-01 0.00000000e+00] [6.93131205e-01 8.82326349e-01 9.44222312e-36] [8.06868795e-01 5.00000000e-01 3.82326349e-01] [1.93131205e-01 5.00000000e-01 3.82326349e-01] [8.06868795e-01 5.00000000e-01 6.17673651e-01] [1.93131205e-01 5.00000000e-01 6.17673651e-01] [5.00000000e-01 6.17673651e-01 1.93131205e-01] [5.00000000e-01 6.17673651e-01 8.06868795e-01] [5.00000000e-01 3.82326349e-01 1.93131205e-01] [5.00000000e-01 3.82326349e-01 8.06868795e-01] [6.17673651e-01 8.06868795e-01 5.00000000e-01] [6.17673651e-01 1.93131205e-01 5.00000000e-01] [3.82326349e-01 8.06868795e-01 5.00000000e-01] [3.82326349e-01 1.93131205e-01 5.00000000e-01]] cellpar = Cell([[10.198498379167257, 3.6983851938267895e-32, -6.787572147946489e-32], [4.1386015547785773e-32, 10.198498379167257, -4.678537890439641e-19], [4.3765368047169294e-32, -4.6785378904396145e-19, 10.198498379167257]]) forces = [[ 3.36174759e-64 5.23775824e-32 2.88076703e-32] [ 2.66669928e-64 1.30943956e-32 4.97587033e-32] [ 2.09510330e-32 -1.92224773e-51 4.19020660e-32] [ 8.99083017e-65 -9.61123863e-52 2.09510330e-32] [ 5.76153407e-32 3.14265495e-32 -1.44168580e-51] [-5.23775824e-32 -2.48793517e-32 1.14133459e-51] [ 8.19844369e-10 8.19844369e-10 8.19844369e-10] [-8.19844369e-10 -8.19844369e-10 8.19844369e-10] [-8.19844369e-10 8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 -8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 8.19844369e-10 -8.19844369e-10] [-8.19844369e-10 -8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 -8.19844369e-10 8.19844369e-10] [-8.19844369e-10 8.19844369e-10 8.19844369e-10] [-8.19844369e-10 -8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 -8.19844369e-10 8.19844369e-10] [-8.19844369e-10 8.19844369e-10 8.19844369e-10] [-8.19844369e-10 -8.19844369e-10 8.19844369e-10] [ 8.19844369e-10 8.19844369e-10 8.19844369e-10] [-8.19844369e-10 8.19844369e-10 -8.19844369e-10] [ 8.19844369e-10 -8.19844369e-10 -8.19844369e-10] [-5.02824791e-31 -1.03074489e-10 1.60180510e-09] [ 1.67608264e-31 1.03074489e-10 1.60180510e-09] [-1.67608264e-31 -1.03074489e-10 -1.60180510e-09] [ 5.02824791e-31 1.03074489e-10 -1.60180510e-09] [ 1.60180510e-09 3.89047736e-30 -1.03074489e-10] [ 1.60180510e-09 -4.56091042e-30 1.03074489e-10] [-1.60180510e-09 4.56091042e-30 -1.03074489e-10] [-1.60180510e-09 -4.22569389e-30 1.03074489e-10] [-1.03074489e-10 1.60180510e-09 -7.38176606e-29] [ 1.03074489e-10 1.60180510e-09 -7.23091862e-29] [-1.03074489e-10 -1.60180510e-09 7.29796193e-29] [ 1.03074489e-10 -1.60180510e-09 7.38176606e-29] [-1.03074489e-10 7.31472275e-29 -1.60180510e-09] [ 1.03074489e-10 7.31472275e-29 -1.60180510e-09] [-1.03074489e-10 -7.31472275e-29 1.60180510e-09] [ 1.03074489e-10 -7.34824441e-29 1.60180510e-09] [ 6.94253420e-42 1.60180510e-09 1.03074489e-10] [ 3.35216528e-31 1.60180510e-09 -1.03074489e-10] [-3.35216528e-31 -1.60180510e-09 1.03074489e-10] [-6.94253420e-42 -1.60180510e-09 -1.03074489e-10] [ 1.60180510e-09 -1.03074489e-10 4.39330215e-30] [ 1.60180510e-09 1.03074489e-10 -4.72851868e-30] [-1.60180510e-09 -1.03074489e-10 4.72851868e-30] [-1.60180510e-09 1.03074489e-10 -5.06373521e-30]] stress = [ 5.96049452e-12 5.96049452e-12 5.96049452e-12 1.28988024e-28 -3.28882359e-60 -3.75445588e-60] energy per atom = -4.568483721071178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0