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 15:52:15 -5.675084 0.1779 BFGS: 1 15:52:15 -5.676142 0.1746 BFGS: 2 15:52:15 -5.691169 0.0736 BFGS: 3 15:52:15 -5.692393 0.0404 BFGS: 4 15:52:15 -5.692899 0.0127 BFGS: 5 15:52:15 -5.692906 0.0091 BFGS: 6 15:52:15 -5.692908 0.0078 BFGS: 7 15:52:15 -5.692919 0.0067 BFGS: 8 15:52:15 -5.692930 0.0055 BFGS: 9 15:52:15 -5.692939 0.0024 BFGS: 10 15:52:15 -5.692941 0.0009 BFGS: 11 15:52:15 -5.692941 0.0001 BFGS: 12 15:52:15 -5.692941 0.0000 BFGS: 13 15:52:15 -5.692941 0.0000 BFGS: 14 15:52:15 -5.692941 0.0000 Minimization converged after 14 steps. Maximum force component: 2.500529825520091e-33 eV/Angstrom Maximum stress component: 4.4096958618040135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li'] basis = [[4.45103809e-33 3.93745678e-33 4.59701269e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[2.9815249965836474, -3.6944351638598846e-18, -2.4906896925972076e-16], [-1.490762498291824, 2.58207638905975, -4.879535747137229e-16], [-1.0512278933600695e-15, -1.5304413453091637e-15, 7.303214901217843]]) forces = [[ 1.02083703e-33 2.60737099e-49 -1.25026491e-33] [-5.10418513e-34 6.32464294e-52 4.26390565e-50] [ 1.02083703e-33 5.22739127e-49 -2.50052983e-33]] stress = [2.72448355e-10 2.72448355e-10 4.40969586e-10 6.84439856e-24 2.39101028e-24 1.05380988e-25] energy per atom = -0.5575741724397872 =============================================== 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.