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_2019_Si__MO_869330304805_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 20:06:55 -20.149501 1.447288 BFGS: 1 20:06:55 -20.219042 1.194803 BFGS: 2 20:06:55 -20.333004 0.630478 BFGS: 3 20:06:55 -20.371246 0.005838 BFGS: 4 20:06:55 -20.371249 0.000655 BFGS: 5 20:06:55 -20.371249 0.000771 BFGS: 6 20:06:55 -20.371249 0.000804 BFGS: 7 20:06:55 -20.371249 0.000720 BFGS: 8 20:06:55 -20.371249 0.000435 BFGS: 9 20:06:56 -20.371249 0.000163 BFGS: 10 20:06:56 -20.371249 0.000031 BFGS: 11 20:06:56 -20.371249 0.000002 BFGS: 12 20:06:56 -20.371249 0.000000 BFGS: 13 20:06:56 -20.371249 0.000000 Minimization converged after 13 steps. Maximum force component: 1.6814466415758085e-31 eV/Angstrom Maximum stress component: 3.046481837117273e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.51413389e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.960551201618185, 2.193170041104026e-38, 1.5780450336968138e-40], [-3.8630598415620456e-37, 4.960551201618186, -3.1434446756682225e-18], [-8.799532162715683e-39, -1.7195430680007293e-18, 2.7030774151418084]]) forces = [[-1.52858786e-31 4.58576357e-32 1.66590008e-32] [-9.17152714e-32 1.68144664e-31 8.32950038e-33] [ 1.52858786e-32 6.11435142e-32 2.49885011e-32] [ 1.07001150e-31 -3.05717571e-32 1.24942506e-32]] stress = [-3.04648184e-10 -3.04648184e-10 -2.40311277e-10 -8.92779789e-28 1.14905827e-34 4.89371743e-52] energy per atom = -1.929567529911803 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0