element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 17:27:00 -39.205103 0.7978 BFGS: 1 17:27:00 -39.279832 0.6494 BFGS: 2 17:27:00 -39.486541 0.9830 BFGS: 3 17:27:00 -39.599510 1.3056 BFGS: 4 17:27:00 -39.685147 1.1100 BFGS: 5 17:27:00 -39.866026 0.5838 BFGS: 6 17:27:00 -39.988223 0.6872 BFGS: 7 17:27:00 -40.003743 0.6407 BFGS: 8 17:27:00 -40.054382 0.4240 BFGS: 9 17:27:00 -40.083464 0.2110 BFGS: 10 17:27:00 -40.090894 0.1026 BFGS: 11 17:27:00 -40.093098 0.0962 BFGS: 12 17:27:00 -40.096582 0.0929 BFGS: 13 17:27:00 -40.102394 0.1615 BFGS: 14 17:27:00 -40.111443 0.2963 BFGS: 15 17:27:00 -40.118283 0.2780 BFGS: 16 17:27:00 -40.131099 0.1687 BFGS: 17 17:27:00 -40.135982 0.1670 BFGS: 18 17:27:00 -40.143032 0.1683 BFGS: 19 17:27:00 -40.150990 0.1243 BFGS: 20 17:27:00 -40.152139 0.0919 BFGS: 21 17:27:00 -40.152593 0.0892 BFGS: 22 17:27:00 -40.155316 0.0443 BFGS: 23 17:27:00 -40.156033 0.0162 BFGS: 24 17:27:00 -40.156162 0.0023 BFGS: 25 17:27:00 -40.156164 0.0002 BFGS: 26 17:27:00 -40.156164 0.0000 BFGS: 27 17:27:00 -40.156164 0.0000 BFGS: 28 17:27:00 -40.156164 0.0000 BFGS: 29 17:27:00 -40.156164 0.0000 Minimization converged after 29 steps. Maximum force component: 3.8731668501774967e-10 eV/Angstrom Maximum stress component: 2.6042511029081312e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[6.96716274e-02 6.96716274e-02 3.77437576e-33] [9.30328373e-01 9.30328373e-01 5.00000000e-01] [4.30328373e-01 5.69671627e-01 7.50000000e-01] [5.69671627e-01 4.30328373e-01 2.50000000e-01] [1.57645337e-01 3.61801919e-01 2.50478336e-01] [8.42354663e-01 6.38198081e-01 7.50478336e-01] [1.38198081e-01 6.57645337e-01 4.78335901e-04] [8.61801919e-01 3.42354663e-01 5.00478336e-01] [3.42354663e-01 8.61801919e-01 4.99521664e-01] [6.57645337e-01 1.38198081e-01 9.99521664e-01] [3.61801919e-01 1.57645337e-01 7.49521664e-01] [6.38198081e-01 8.42354663e-01 2.49521664e-01]] cellpar = Cell([[6.020319393293833, 2.132136786717566e-36, -6.919739816547026e-36], [-9.32013266349303e-37, 6.02031939329383, 6.00579314596642e-18], [-6.394497184149491e-39, 6.882037745546085e-18, 6.914083926652748]]) forces = [[-9.80179002e-12 -9.80179002e-12 -9.77813958e-30] [ 9.80179002e-12 9.80179002e-12 9.77813958e-30] [ 9.80179002e-12 -9.80179002e-12 -9.77813958e-30] [-9.80179002e-12 9.80179002e-12 9.77813958e-30] [ 1.63630968e-10 1.86635802e-10 3.87316685e-10] [-1.63630968e-10 -1.86635802e-10 3.87316685e-10] [-1.86635802e-10 1.63630968e-10 3.87316685e-10] [ 1.86635802e-10 -1.63630968e-10 3.87316685e-10] [-1.63630968e-10 1.86635802e-10 -3.87316685e-10] [ 1.63630968e-10 -1.86635802e-10 -3.87316685e-10] [ 1.86635802e-10 1.63630968e-10 -3.87316685e-10] [-1.86635802e-10 -1.63630968e-10 -3.87316685e-10]] stress = [-1.30289386e-11 -1.30289386e-11 2.60425110e-11 -1.00564234e-26 -4.38174582e-50 -4.81215069e-64] energy per atom = -3.346347022840319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0