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 20:40:52 -15.210335 2.989347 BFGS: 1 20:40:52 -15.488137 2.497396 BFGS: 2 20:40:52 -15.748924 1.906146 BFGS: 3 20:40:52 -15.946307 1.292548 BFGS: 4 20:40:52 -16.083592 0.816981 BFGS: 5 20:40:53 -16.160908 0.443473 BFGS: 6 20:40:53 -16.177965 0.377367 BFGS: 7 20:40:53 -16.181978 0.365417 BFGS: 8 20:40:53 -16.188264 0.166796 BFGS: 9 20:40:53 -16.189133 0.044706 BFGS: 10 20:40:53 -16.189226 0.003712 BFGS: 11 20:40:53 -16.189229 0.000395 BFGS: 12 20:40:53 -16.189229 0.000047 BFGS: 13 20:40:54 -16.189229 0.000001 BFGS: 14 20:40:54 -16.189229 0.000000 Minimization converged after 14 steps. Maximum force component: 1.1899406879534874e-31 eV/Angstrom Maximum stress component: 5.616805765516236e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[2.27315854e-33 1.48663695e-33 6.34982849e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.94509244e-33 7.50000000e-01]] cellpar = Cell([[5.1487710799197215, 3.8126204926732466e-36, 1.5546836179404333e-37], [-2.56917836868802e-36, 5.148771079919721, 1.467771916466709e-17], [-1.3785194022766711e-36, 7.862168568244652e-18, 2.4846123554073163]]) forces = [[-5.25557137e-32 7.93293792e-32 2.26146071e-49] [-7.53629102e-32 9.51952550e-32 2.71375285e-49] [ 7.93293792e-33 1.03128193e-31 2.93989892e-49] [ 1.11061131e-31 -1.18994069e-31 -3.39219106e-49]] stress = [-5.61680577e-10 -5.61680577e-10 4.23684557e-10 -4.78943247e-26 -3.66373426e-46 1.60755739e-62] 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