element(s): ['Ge'] AFLOW prototype label: A_hR8_148_cf 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: ['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457'] model name: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.28459834] [0.73286606 0.77044384 0.23796841]] spacegroup = 148 cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]] ========================================= Step Time Energy fmax BFGS: 0 16:05:33 -82.374998 0.6302 BFGS: 1 16:05:34 -82.433337 0.6209 BFGS: 2 16:05:34 -82.688914 0.5591 BFGS: 3 16:05:34 -82.853833 0.4875 BFGS: 4 16:05:34 -82.948548 0.4081 BFGS: 5 16:05:34 -82.993618 0.3207 BFGS: 6 16:05:34 -83.010548 0.2726 BFGS: 7 16:05:34 -83.031543 0.2059 BFGS: 8 16:05:34 -83.042002 0.1728 BFGS: 9 16:05:34 -83.047163 0.1600 BFGS: 10 16:05:34 -83.050612 0.1523 BFGS: 11 16:05:34 -83.053775 0.1419 BFGS: 12 16:05:34 -83.055762 0.1322 BFGS: 13 16:05:34 -83.057916 0.1212 BFGS: 14 16:05:34 -83.062082 0.1035 BFGS: 15 16:05:34 -83.068506 0.0951 BFGS: 16 16:05:34 -83.075714 0.1034 BFGS: 17 16:05:34 -83.083523 0.1043 BFGS: 18 16:05:34 -83.091538 0.0995 BFGS: 19 16:05:34 -83.099290 0.0901 BFGS: 20 16:05:34 -83.106285 0.0768 BFGS: 21 16:05:34 -83.112050 0.0601 BFGS: 22 16:05:34 -83.116157 0.0403 BFGS: 23 16:05:34 -83.118225 0.0483 BFGS: 24 16:05:34 -83.118501 0.0533 BFGS: 25 16:05:34 -83.118753 0.0542 BFGS: 26 16:05:34 -83.119241 0.0506 BFGS: 27 16:05:34 -83.119803 0.0476 BFGS: 28 16:05:34 -83.120561 0.0440 BFGS: 29 16:05:34 -83.121407 0.0367 BFGS: 30 16:05:34 -83.122169 0.0266 BFGS: 31 16:05:34 -83.122580 0.0127 BFGS: 32 16:05:34 -83.122708 0.0042 BFGS: 33 16:05:34 -83.122733 0.0012 BFGS: 34 16:05:34 -83.122736 0.0005 BFGS: 35 16:05:34 -83.122737 0.0001 BFGS: 36 16:05:34 -83.122737 0.0000 BFGS: 37 16:05:34 -83.122737 0.0000 BFGS: 38 16:05:35 -83.122737 0.0000 BFGS: 39 16:05:35 -83.122737 0.0000 BFGS: 40 16:05:35 -83.122737 0.0000 Minimization converged after 40 steps. Maximum force component: 6.969705042361899e-09 eV/Angstrom Maximum stress component: 2.8430323091155154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.49598401e-32 1.13051991e-31 2.72593513e-01] [6.66666667e-01 3.33333333e-01 6.05926846e-01] [3.33333333e-01 6.66666667e-01 9.39260179e-01] [1.00000000e+00 1.00000000e+00 7.27406487e-01] [6.66666667e-01 3.33333333e-01 6.07398205e-02] [3.33333333e-01 6.66666667e-01 3.94073154e-01] [7.33524996e-01 7.69641015e-01 2.56612717e-01] [2.30358985e-01 9.63883981e-01 2.56612717e-01] [3.61160186e-02 2.66475004e-01 2.56612717e-01] [4.00191663e-01 1.02974348e-01 5.89946051e-01] [8.97025652e-01 2.97217315e-01 5.89946051e-01] [7.02782685e-01 5.99808337e-01 5.89946051e-01] [6.68583297e-02 4.36307682e-01 9.23279384e-01] [5.63692318e-01 6.30550648e-01 9.23279384e-01] [3.69449352e-01 9.33141670e-01 9.23279384e-01] [2.66475004e-01 2.30358985e-01 7.43387283e-01] [7.69641015e-01 3.61160186e-02 7.43387283e-01] [9.63883981e-01 7.33524996e-01 7.43387283e-01] [9.33141670e-01 5.63692318e-01 7.67206159e-02] [4.36307682e-01 3.69449352e-01 7.67206159e-02] [6.30550648e-01 6.68583297e-02 7.67206159e-02] [5.99808337e-01 8.97025652e-01 4.10053949e-01] [1.02974348e-01 7.02782685e-01 4.10053949e-01] [2.97217315e-01 4.00191663e-01 4.10053949e-01]] cellpar = Cell([[10.07167258192845, -1.792100087102525e-13, -2.949061605889654e-17], [-5.035836290964073, 8.722324314549338, -8.879511200338424e-17], [-1.7588716344713305e-17, 2.335198224620461e-15, 5.716239041614268]]) forces = [[ 2.83775471e-27 -3.76789017e-25 -9.22326879e-10] [ 2.83867889e-27 -3.76789089e-25 -9.22326879e-10] [ 2.83772713e-27 -3.76788969e-25 -9.22326879e-10] [-2.83808576e-27 3.76789208e-25 9.22326879e-10] [-2.83834784e-27 3.76789280e-25 9.22326879e-10] [-2.83808576e-27 3.76789208e-25 9.22326879e-10] [ 5.95918811e-09 3.61779350e-09 -8.69665181e-10] [-6.11269514e-09 3.35191154e-09 -8.69665181e-10] [ 1.53507025e-10 -6.96970504e-09 -8.69665181e-10] [ 5.95918811e-09 3.61779350e-09 -8.69665181e-10] [-6.11269514e-09 3.35191154e-09 -8.69665181e-10] [ 1.53507025e-10 -6.96970504e-09 -8.69665181e-10] [ 5.95918811e-09 3.61779350e-09 -8.69665181e-10] [-6.11269514e-09 3.35191154e-09 -8.69665181e-10] [ 1.53507025e-10 -6.96970504e-09 -8.69665181e-10] [-5.95918811e-09 -3.61779350e-09 8.69665181e-10] [ 6.11269514e-09 -3.35191154e-09 8.69665181e-10] [-1.53507025e-10 6.96970504e-09 8.69665181e-10] [-5.95918811e-09 -3.61779350e-09 8.69665181e-10] [ 6.11269514e-09 -3.35191154e-09 8.69665181e-10] [-1.53507025e-10 6.96970504e-09 8.69665181e-10] [-5.95918811e-09 -3.61779350e-09 8.69665181e-10] [ 6.11269514e-09 -3.35191154e-09 8.69665181e-10] [-1.53507025e-10 6.96970504e-09 8.69665181e-10]] stress = [-6.96274964e-11 -6.96274964e-11 -2.84303231e-10 -3.38953481e-26 -2.14726700e-26 -4.31811343e-26] energy per atom = -3.463447366642057 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0