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: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== 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 17:24:55 -15.210335 2.989347 BFGS: 1 17:24:56 -15.488137 2.497396 BFGS: 2 17:24:56 -15.748924 1.906146 BFGS: 3 17:24:56 -15.946307 1.292548 BFGS: 4 17:24:56 -16.083592 0.816981 BFGS: 5 17:24:56 -16.160908 0.443473 BFGS: 6 17:24:56 -16.177965 0.377367 BFGS: 7 17:24:56 -16.181978 0.365417 BFGS: 8 17:24:56 -16.188264 0.166796 BFGS: 9 17:24:56 -16.189133 0.044706 BFGS: 10 17:24:56 -16.189226 0.003712 BFGS: 11 17:24:56 -16.189229 0.000395 BFGS: 12 17:24:56 -16.189229 0.000047 BFGS: 13 17:24:56 -16.189229 0.000001 BFGS: 14 17:24:57 -16.189229 0.000000 Minimization converged after 14 steps. Maximum force component: 4.442445235026304e-31 eV/Angstrom Maximum stress component: 5.616806331492201e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.04377950e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.73744608e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.148771079919662, 8.95013171335455e-36, -2.0905082523209436e-39], [3.206868957026617e-36, 5.148771079919663, 6.217865604743522e-18], [2.948705023562868e-37, 3.2896493405355774e-18, 2.484612355407318]]) forces = [[ 3.17317517e-32 2.53854013e-31 3.06564443e-49] [-9.51952550e-32 -4.44244524e-31 -5.36487775e-49] [-6.34635034e-32 4.75976275e-32 5.74808331e-50] [-6.34635034e-32 -2.53854013e-31 -3.06564443e-49]] stress = [-5.61680633e-10 -5.61680633e-10 4.23686710e-10 -1.78922346e-27 -3.01098268e-34 -2.88482509e-52] energy per atom = -4.047307221201819 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0