element(s): ['Ge'] 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: ['5.1602', '0.55650944'] model name: SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[5.1602, 0, 0], [0, 5.1602, 0], [0, 0, 2.8717]] ========================================= Step Time Energy fmax BFGS: 0 16:23:54 -16.417838 3.899320 BFGS: 1 16:23:54 -16.807404 3.361794 BFGS: 2 16:23:54 -17.064684 2.880989 BFGS: 3 16:23:54 -17.244346 2.414780 BFGS: 4 16:23:54 -17.372529 1.943415 BFGS: 5 16:23:54 -17.462254 1.461568 BFGS: 6 16:23:54 -17.520912 0.973420 BFGS: 7 16:23:54 -17.554105 0.490023 BFGS: 8 16:23:54 -17.568156 0.460541 BFGS: 9 16:23:54 -17.575217 0.410358 BFGS: 10 16:23:54 -17.587484 0.158503 BFGS: 11 16:23:54 -17.589786 0.073998 BFGS: 12 16:23:54 -17.590075 0.008117 BFGS: 13 16:23:54 -17.590080 0.000320 BFGS: 14 16:23:54 -17.590080 0.000005 BFGS: 15 16:23:54 -17.590080 0.000000 BFGS: 16 16:23:54 -17.590080 0.000000 Minimization converged after 16 steps. Maximum force component: 4.8850556824869795e-32 eV/Angstrom Maximum stress component: 7.195663875505425e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 5.62506961e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.83459534e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.284304015405176, 1.8767322524550667e-36, -1.116090220453733e-36], [-8.05543831713079e-36, 5.284304015405177, 2.6446220278213868e-18], [-1.4874673023805907e-52, 1.4789063221818682e-18, 3.1742112366512387]]) forces = [[-3.05315980e-33 -4.88505568e-32 -3.91251742e-32] [ 2.03543987e-33 2.44252784e-32 -1.95625871e-32] [ 9.15947940e-33 1.36716959e-50 2.93438807e-32] [ 1.22126392e-32 -2.03543987e-33 3.66798508e-33]] stress = [ 2.10086026e-12 2.10086026e-12 -7.19566388e-12 3.14667025e-28 -4.59279284e-35 8.91891564e-52] energy per atom = 0.29497925819659976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0