element(s): ['Si'] AFLOW prototype label: A_tI4_141_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: ['4.8146', '0.54949529'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:25:28 -16.921555 1.921597 BFGS: 1 17:25:28 -17.042888 1.514444 BFGS: 2 17:25:28 -17.191792 0.844638 BFGS: 3 17:25:28 -17.258210 0.260138 BFGS: 4 17:25:28 -17.264457 0.072698 BFGS: 5 17:25:28 -17.264654 0.079338 BFGS: 6 17:25:28 -17.264874 0.066033 BFGS: 7 17:25:28 -17.265051 0.030808 BFGS: 8 17:25:28 -17.265100 0.006484 BFGS: 9 17:25:28 -17.265105 0.001144 BFGS: 10 17:25:28 -17.265106 0.000104 BFGS: 11 17:25:28 -17.265106 0.000005 BFGS: 12 17:25:28 -17.265106 0.000000 BFGS: 13 17:25:28 -17.265106 0.000000 Minimization converged after 13 steps. Maximum force component: 2.2338674167704276e-31 eV/Angstrom Maximum stress component: 4.251860085939861e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[5.49174426e-33 4.73959322e-34 2.03256428e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.999527056241554, -3.574175602077021e-36, -1.114811847220504e-39], [5.43378590276466e-37, 4.999527056241552, -4.565629625876685e-19], [3.891157627126308e-38, -2.5090239046933514e-19, 2.7103692711321794]]) forces = [[ 9.24358931e-32 1.19396362e-31 -1.09034227e-50] [-1.84871786e-31 -1.23247857e-31 1.12551460e-50] [ 3.08119644e-32 8.08814065e-32 -7.38618956e-51] [ 2.42790111e-68 2.23386742e-31 -2.03999521e-50]] stress = [-4.25186009e-11 -4.25186009e-11 4.19329589e-12 5.33559392e-29 1.42129130e-35 -3.03000348e-53] energy per atom = -4.316276411640041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0