element(s): ['Si'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8496', '1.6527431', '0.56294015'] model name: SNAP_ZuoChenLi_2019_Si__MO_869330304805_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.56294015]] spacegroup = 194 cell = [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]] ========================================= Step Time Energy fmax BFGS: 0 11:35:12 -21.663557 0.265836 BFGS: 1 11:35:13 -21.665076 0.260604 BFGS: 2 11:35:13 -21.679243 0.170687 BFGS: 3 11:35:13 -21.685707 0.149656 BFGS: 4 11:35:13 -21.687175 0.144918 BFGS: 5 11:35:13 -21.688253 0.112786 BFGS: 6 11:35:13 -21.689288 0.061928 BFGS: 7 11:35:13 -21.689573 0.039624 BFGS: 8 11:35:14 -21.689642 0.019612 BFGS: 9 11:35:14 -21.689674 0.009056 BFGS: 10 11:35:14 -21.689685 0.001823 BFGS: 11 11:35:14 -21.689687 0.000857 BFGS: 12 11:35:14 -21.689687 0.000116 BFGS: 13 11:35:14 -21.689687 0.000006 BFGS: 14 11:35:14 -21.689687 0.000000 BFGS: 15 11:35:15 -21.689687 0.000000 BFGS: 16 11:35:15 -21.689687 0.000000 Minimization converged after 16 steps. Maximum force component: 5.732175090492065e-10 eV/Angstrom Maximum stress component: 1.555480734189799e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.55679989] [0.66666666 0.33333334 0.05679989] [0.66666666 0.33333334 0.44320011] [0.33333333 0.66666667 0.94320011]] cellpar = Cell([[3.8946693218235633, -4.51423379544187e-18, -3.459196855709029e-37], [-1.9473346609117816, 3.372882572039118, 8.613482260180609e-37], [1.1368334490302202e-36, 1.0325346861658412e-35, 6.14495737935405]]) forces = [[-2.56029364e-31 2.21727933e-31 -5.73217509e-10] [ 6.40073410e-32 -1.10863967e-31 -5.73217509e-10] [ 1.28014682e-31 9.63026667e-46 5.73217509e-10] [-3.20036705e-31 1.10863967e-31 5.73217509e-10]] stress = [-1.55548073e-10 -1.55548073e-10 -9.49695233e-11 3.96468880e-34 -1.61992677e-46 -2.95928419e-26] energy per atom = -2.259176918125994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0