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_2019_Li__MO_732106099012_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 15:59:18 -5.675084 0.177868 BFGS: 1 15:59:18 -5.676142 0.174564 BFGS: 2 15:59:18 -5.691169 0.073623 BFGS: 3 15:59:18 -5.692393 0.040362 BFGS: 4 15:59:18 -5.692899 0.012657 BFGS: 5 15:59:18 -5.692906 0.009065 BFGS: 6 15:59:18 -5.692908 0.007751 BFGS: 7 15:59:18 -5.692919 0.006655 BFGS: 8 15:59:18 -5.692930 0.005532 BFGS: 9 15:59:18 -5.692939 0.002435 BFGS: 10 15:59:18 -5.692941 0.000855 BFGS: 11 15:59:18 -5.692941 0.000122 BFGS: 12 15:59:18 -5.692941 0.000006 BFGS: 13 15:59:18 -5.692941 0.000000 BFGS: 14 15:59:18 -5.692941 0.000000 Minimization converged after 14 steps. Maximum force component: 2.125450351692077e-32 eV/Angstrom Maximum stress component: 4.4096956643397074e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[0.00000000e+00 0.00000000e+00 2.46815632e-34] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[2.9815249965836474, -3.0400898505187378e-18, -2.490689692597222e-16], [-1.490762498291824, 2.5820763890597505, -4.879535747137265e-16], [-1.051227893360074e-15, -1.530441345309177e-15, 7.303214901217841]]) forces = [[ 7.65627769e-34 -1.32610620e-33 2.12545035e-32] [-1.14844165e-33 -4.42035399e-34 5.00105965e-33] [ 7.65627769e-34 -1.32610620e-33 2.00042386e-32]] stress = [ 2.72448406e-10 2.72448406e-10 4.40969566e-10 6.84439826e-24 2.39101018e-24 -5.19571650e-26] energy per atom = -0.5575741724397876 =============================================== 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.