element(s): ['Li'] AFLOW prototype label: A_hP2_194_c 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: ['3.0565', '1.639326'] model name: SNAP_ZuoChenLi_2019quadratic_Li__MO_041269750353_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.0565, 0, 0], [-1.52825, 2.6470066466671, 0], [0, 0, 5.0106]] ========================================= Step Time Energy fmax BFGS: 0 15:02:00 -3.802910 0.187087 BFGS: 1 15:02:00 -3.803832 0.179054 BFGS: 2 15:02:00 -3.809140 0.091339 BFGS: 3 15:02:00 -3.809807 0.052935 BFGS: 4 15:02:00 -3.809882 0.043708 BFGS: 5 15:02:00 -3.810067 0.039399 BFGS: 6 15:02:00 -3.810311 0.039968 BFGS: 7 15:02:00 -3.810565 0.024967 BFGS: 8 15:02:00 -3.810659 0.007102 BFGS: 9 15:02:00 -3.810670 0.001455 BFGS: 10 15:02:00 -3.810670 0.000120 BFGS: 11 15:02:00 -3.810670 0.000009 BFGS: 12 15:02:00 -3.810670 0.000000 BFGS: 13 15:02:00 -3.810670 0.000000 Minimization converged after 13 steps. Maximum force component: 4.6804594533372714e-33 eV/Angstrom Maximum stress component: 3.5986846892332815e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[3.037791864507844, -1.4800225423546955e-17, -3.461123726756749e-37], [-1.518895932253922, 2.630804926073487, -9.483316355716993e-37], [-1.4782187232151346e-36, 1.1048611570584601e-36, 4.860500735306292]]) forces = [[-4.68045945e-33 2.70226453e-33 -6.18577126e-70] [ 4.68045945e-33 -2.70226453e-33 6.18577126e-70]] stress = [ 1.69322520e-10 1.69322520e-10 3.59868469e-10 3.61478164e-34 -6.95665051e-35 2.57033153e-27] energy per atom = -0.5568852794270513 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0