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_CuiGaoCui_2012_LiSi__MO_557492625287_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 16:23:38 -15.210335 2.989347 BFGS: 1 16:23:38 -15.488137 2.497396 BFGS: 2 16:23:38 -15.748924 1.906146 BFGS: 3 16:23:38 -15.946307 1.292548 BFGS: 4 16:23:38 -16.083592 0.816981 BFGS: 5 16:23:38 -16.160908 0.443473 BFGS: 6 16:23:38 -16.177965 0.377367 BFGS: 7 16:23:38 -16.181978 0.365417 BFGS: 8 16:23:38 -16.188264 0.166796 BFGS: 9 16:23:38 -16.189133 0.044706 BFGS: 10 16:23:38 -16.189226 0.003712 BFGS: 11 16:23:38 -16.189229 0.000395 BFGS: 12 16:23:38 -16.189229 0.000047 BFGS: 13 16:23:38 -16.189229 0.000001 BFGS: 14 16:23:38 -16.189229 0.000000 Minimization converged after 14 steps. Maximum force component: 3.5698220638604623e-32 eV/Angstrom Maximum stress component: 5.616811090308158e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[5.32591664e-33 1.69521604e-33 1.11745509e-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([[5.148771079919719, 7.101440920045512e-36, 1.554683617940431e-37], [7.510041516212338e-37, 5.148771079919721, 1.2878254634817996e-17], [-1.37851940227667e-36, 6.969762553237855e-18, 2.4846123554073176]]) forces = [[ 5.94970344e-33 8.59089562e-50 3.06252117e-32] [ 3.96646896e-33 7.93293792e-33 1.53126059e-32] [ 1.48742586e-32 -3.56982206e-32 -3.06252117e-32] [ 3.17317517e-32 1.38826414e-32 3.47236627e-50]] stress = [-5.61681109e-10 -5.61681109e-10 4.23685868e-10 1.36747138e-26 1.80658961e-34 2.50714673e-51] energy per atom = -4.047307221201821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0