element(s): ['Li'] AFLOW prototype label: A_hR1_166_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: ['3.0399777', '2.4670212'] model name: SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[3.04, 0, 0], [-1.52, 2.6327172275047, 0], [0, 0, 7.4997]] ========================================= Step Time Energy fmax BFGS: 0 15:52:16 -5.704196 0.1391 BFGS: 1 15:52:16 -5.704741 0.1338 BFGS: 2 15:52:16 -5.709647 0.0381 BFGS: 3 15:52:16 -5.709963 0.0179 BFGS: 4 15:52:16 -5.709976 0.0121 BFGS: 5 15:52:16 -5.709982 0.0101 BFGS: 6 15:52:16 -5.710003 0.0096 BFGS: 7 15:52:16 -5.710023 0.0073 BFGS: 8 15:52:16 -5.710036 0.0027 BFGS: 9 15:52:16 -5.710038 0.0009 BFGS: 10 15:52:16 -5.710038 0.0001 BFGS: 11 15:52:16 -5.710038 0.0000 BFGS: 12 15:52:16 -5.710038 0.0000 BFGS: 13 15:52:16 -5.710038 0.0000 Minimization converged after 13 steps. Maximum force component: 8.093822784864772e-32 eV/Angstrom Maximum stress component: 2.6739063472370604e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[1.43802769e-32 4.27984432e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0158527190480546, 1.1409407257553954e-17, -1.1931051444452354e-16], [-1.5079263595240275, 2.6118050687679877, -2.344506206111642e-16], [-7.356610087037247e-16, -6.196621265507404e-16, 7.387300304189818]]) forces = [[-7.74442808e-34 4.47124764e-34 -4.48954233e-32] [-1.80703322e-33 -4.47124764e-34 -8.09382278e-32] [-1.03259041e-33 3.39072708e-48 -4.04691139e-32]] stress = [1.28755569e-10 1.28755569e-10 2.67390635e-10 3.01882073e-24 1.05497882e-24 2.98402850e-26] energy per atom = -0.5548963641299798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.