element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 15:52:56 -82.883912 0.677496 BFGS: 1 15:52:56 -82.992925 0.550016 BFGS: 2 15:52:56 -83.230170 0.099289 BFGS: 3 15:52:56 -83.233565 0.048861 BFGS: 4 15:52:56 -83.233746 0.037162 BFGS: 5 15:52:56 -83.233856 0.030868 BFGS: 6 15:52:56 -83.234212 0.015291 BFGS: 7 15:52:56 -83.234526 0.013108 BFGS: 8 15:52:56 -83.234700 0.005222 BFGS: 9 15:52:56 -83.234726 0.001858 BFGS: 10 15:52:56 -83.234727 0.000201 BFGS: 11 15:52:56 -83.234727 0.000006 BFGS: 12 15:52:56 -83.234727 0.000000 BFGS: 13 15:52:56 -83.234727 0.000000 Minimization converged after 13 steps. Maximum force component: 1.5110045183741485e-09 eV/Angstrom Maximum stress component: 2.8774852398322303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.10622253 0.10622253 0.10622253] [0.39377747 0.89377747 0.60622253] [0.89377747 0.60622253 0.39377747] [0.60622253 0.39377747 0.89377747] [0.60622253 0.60622253 0.60622253] [0.89377747 0.39377747 0.10622253] [0.39377747 0.10622253 0.89377747] [0.10622253 0.89377747 0.39377747] [0.89377747 0.89377747 0.89377747] [0.60622253 0.10622253 0.39377747] [0.10622253 0.39377747 0.60622253] [0.39377747 0.60622253 0.10622253] [0.39377747 0.39377747 0.39377747] [0.10622253 0.60622253 0.89377747] [0.60622253 0.89377747 0.10622253] [0.89377747 0.10622253 0.60622253]] cellpar = Cell([[6.686389632416404, 6.987035935235109e-38, 0.0], [-7.327617571530202e-37, 6.686389632416404, 0.0], [0.0, 0.0, 6.686389632416404]]) forces = [[ 1.51100452e-09 1.51100452e-09 1.51100452e-09] [-1.51100452e-09 -1.51100452e-09 1.51100452e-09] [-1.51100452e-09 1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 -1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 1.51100452e-09 1.51100452e-09] [-1.51100452e-09 -1.51100452e-09 1.51100452e-09] [-1.51100452e-09 1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 -1.51100452e-09 -1.51100452e-09] [-1.51100452e-09 -1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 -1.51100452e-09 1.51100452e-09] [-1.51100452e-09 1.51100452e-09 1.51100452e-09] [-1.51100452e-09 -1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 1.51100452e-09 -1.51100452e-09] [ 1.51100452e-09 -1.51100452e-09 1.51100452e-09] [-1.51100452e-09 1.51100452e-09 1.51100452e-09]] stress = [-2.87748524e-10 -2.87748524e-10 -2.87748524e-10 0.00000000e+00 0.00000000e+00 4.59500352e-35] energy per atom = -2.0389256229448782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0