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 20:00:47 -15.210335 2.989347 BFGS: 1 20:00:47 -15.488137 2.497396 BFGS: 2 20:00:48 -15.748924 1.906146 BFGS: 3 20:00:48 -15.946307 1.292548 BFGS: 4 20:00:48 -16.083592 0.816981 BFGS: 5 20:00:48 -16.160908 0.443473 BFGS: 6 20:00:49 -16.177965 0.377367 BFGS: 7 20:00:49 -16.181978 0.365417 BFGS: 8 20:00:49 -16.188264 0.166796 BFGS: 9 20:00:49 -16.189133 0.044706 BFGS: 10 20:00:50 -16.189226 0.003712 BFGS: 11 20:00:50 -16.189229 0.000395 BFGS: 12 20:00:50 -16.189229 0.000047 BFGS: 13 20:00:50 -16.189229 0.000001 BFGS: 14 20:00:51 -16.189229 0.000000 Minimization converged after 14 steps. Maximum force component: 3.173175167875931e-32 eV/Angstrom Maximum stress component: 5.61680301748485e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.61419405e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.29304380e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.148771079919663, -9.233264988412513e-37, 4.8473671000172e-53], [5.854238548480835e-37, 5.148771079919663, 1.8809412650234115e-17], [8.303766951153558e-69, 9.567860824544359e-18, 2.484612355407318]]) forces = [[-1.58658758e-32 1.58658758e-32 5.79609777e-50] [ 3.17317517e-32 -7.93293792e-33 3.82815147e-33] [ 3.17317517e-32 -1.18994069e-32 -4.34707333e-50] [ 2.37988138e-32 7.93293792e-33 1.53126059e-32]] stress = [-5.61680302e-10 -5.61680302e-10 4.23686951e-10 5.12261647e-26 3.13624415e-78 8.76891075e-65] energy per atom = -4.047307221201816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0