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 15:59:55 -5.704196 0.139095 BFGS: 1 15:59:55 -5.704741 0.133792 BFGS: 2 15:59:55 -5.709647 0.038114 BFGS: 3 15:59:55 -5.709963 0.017864 BFGS: 4 15:59:55 -5.709976 0.012064 BFGS: 5 15:59:55 -5.709982 0.010051 BFGS: 6 15:59:55 -5.710003 0.009622 BFGS: 7 15:59:55 -5.710023 0.007321 BFGS: 8 15:59:55 -5.710036 0.002681 BFGS: 9 15:59:55 -5.710038 0.000894 BFGS: 10 15:59:55 -5.710038 0.000096 BFGS: 11 15:59:55 -5.710038 0.000005 BFGS: 12 15:59:55 -5.710038 0.000000 BFGS: 13 15:59:55 -5.710038 0.000000 Minimization converged after 13 steps. Maximum force component: 4.046911392432387e-32 eV/Angstrom Maximum stress component: 2.6739078450005605e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[1.04428201e-32 3.42387546e-34 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.015852719048054, 1.0946901856182419e-17, -1.1931051444452073e-16], [-1.5079263595240273, 2.6118050687679886, -2.344506206111565e-16], [-7.356610087037153e-16, -6.19662126550713e-16, 7.38730030418982]]) forces = [[-2.58147603e-34 4.47124764e-34 2.02345570e-32] [-2.58147603e-34 4.47124764e-34 -4.04691139e-32] [-2.58147603e-34 4.47124764e-34 -4.01364863e-50]] stress = [1.28755615e-10 1.28755615e-10 2.67390785e-10 3.01882242e-24 1.05497940e-24 5.68615181e-27] energy per atom = -0.554896364129978 =============================================== 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.