element(s): ['Li'] AFLOW prototype label: A_hP1_191_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: ['2.9353', '0.92505025'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.9353, 0, 0], [-1.46765, 2.5420443677285, 0], [0, 0, 2.7153]] ========================================= Step Time Energy fmax BFGS: 0 16:51:22 -4.343283 6.954824 BFGS: 1 16:51:22 -5.323045 7.991338 BFGS: 2 16:51:22 -6.250920 7.325342 BFGS: 3 16:51:22 -6.842628 3.326160 BFGS: 4 16:51:22 -6.756840 9.427212 BFGS: 5 16:51:22 -6.877831 1.748949 BFGS: 6 16:51:22 -6.877718 1.631825 BFGS: 7 16:51:22 -6.889676 0.137340 BFGS: 8 16:51:22 -6.889795 0.013265 BFGS: 9 16:51:22 -6.889796 0.000065 BFGS: 10 16:51:22 -6.889796 0.000000 BFGS: 11 16:51:22 -6.889796 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.582025918503018e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li'] basis = [[0. 0. 0.]] cellpar = Cell([[2.4725694790197106, 3.012523083348985e-17, 1.185933607155118e-34], [-1.2362847395098553, 2.141307981453123, 3.4915183561839856e-35], [-1.0916569860388716e-35, -3.89095269209113e-34, 2.4202715109260384]]) forces = [[0. 0. 0.]] stress = [-1.64821975e-11 -1.64821975e-11 6.58202592e-11 -2.30309899e-44 -9.28840912e-45 -5.10463158e-27] energy per atom = -6.8897956428129215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0