element(s): ['Si'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.868'] 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 = 225 cell = [[3.868, 0, 0], [0, 3.868, 0], [0, 0, 3.868]] ========================================= Step Time Energy fmax BFGS: 0 17:16:06 -19.828985 0.1804 BFGS: 1 17:16:06 -19.830315 0.1641 BFGS: 2 17:16:06 -19.839652 0.1140 BFGS: 3 17:16:06 -19.897916 0.8846 BFGS: 4 17:16:06 -20.173487 2.9879 BFGS: 5 17:16:06 -20.828115 5.7360 BFGS: 6 17:16:06 -21.848933 7.5718 BFGS: 7 17:16:06 -22.967410 6.7847 BFGS: 8 17:16:06 -23.695706 2.2563 BFGS: 9 17:16:06 -23.729991 1.5036 BFGS: 10 17:16:06 -23.750301 0.1185 BFGS: 11 17:16:06 -23.750436 0.0053 BFGS: 12 17:16:06 -23.750437 0.0000 BFGS: 13 17:16:06 -23.750437 0.0000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.9466419527596717e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.71685651e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.61505695e-33]] cellpar = Cell([[3.5350907828639215, 4.1660506298552576e-32, -4.929931767048686e-33], [1.6329504022455044e-32, 3.5350907828639215, -2.866083082973913e-17], [-2.2140451437432652e-32, -2.866083082973912e-17, 3.535090782863922]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.94664195e-10 2.94664195e-10 2.94664195e-10 -1.44011251e-26 -5.26039123e-33 5.05329830e-49] energy per atom = -2.7766520396462298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0