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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_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 17:25:45 -20.589199 1.813055 BFGS: 1 17:25:45 -20.636641 1.558827 BFGS: 2 17:25:45 -20.713548 1.091607 BFGS: 3 17:25:45 -20.773665 0.673456 BFGS: 4 17:25:45 -20.821336 0.597078 BFGS: 5 17:25:45 -20.860205 0.611940 BFGS: 6 17:25:45 -20.892015 0.567047 BFGS: 7 17:25:45 -20.915609 0.430420 BFGS: 8 17:25:45 -20.925627 0.338871 BFGS: 9 17:25:45 -20.928989 0.294286 BFGS: 10 17:25:45 -20.938048 0.035997 BFGS: 11 17:25:45 -20.938219 0.004315 BFGS: 12 17:25:45 -20.938221 0.000171 BFGS: 13 17:25:45 -20.938221 0.000054 BFGS: 14 17:25:45 -20.938221 0.000000 BFGS: 15 17:25:45 -20.938221 0.000000 BFGS: 16 17:25:45 -20.938221 0.000000 Minimization converged after 16 steps. Maximum force component: 1.275377311380698e-30 eV/Angstrom Maximum stress component: 1.4084098429230293e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.96825715e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.16743907e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.592328437814557, 7.528921459084676e-37, 1.0685970758838858e-38], [-1.4618177692222438e-36, 4.592328437814558, -8.342337829711316e-18], [1.0329610321176932e-37, -4.519339476685027e-18, 2.8447608286891]]) forces = [[ 4.52838546e-31 3.78323610e-31 3.50643844e-32] [ 1.13209637e-31 -1.27537731e-30 1.75321922e-32] [-3.39628910e-31 -2.79486290e-31 8.76609610e-33] [ 2.26419273e-31 -1.46818747e-31 1.75321922e-32]] stress = [-1.40840984e-11 -1.40840984e-11 -1.07308516e-11 5.47088214e-28 -2.94843652e-35 7.20595300e-52] energy per atom = -2.073598048919248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0