element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:27:46 -71.902234 0.504277 BFGS: 1 16:27:46 -71.925368 0.310392 BFGS: 2 16:27:46 -71.942265 0.124442 BFGS: 3 16:27:46 -71.944062 0.122587 BFGS: 4 16:27:46 -71.949002 0.104091 BFGS: 5 16:27:46 -71.950034 0.096340 BFGS: 6 16:27:47 -71.951546 0.081814 BFGS: 7 16:27:47 -71.952764 0.066950 BFGS: 8 16:27:47 -71.954006 0.062911 BFGS: 9 16:27:47 -71.954889 0.050790 BFGS: 10 16:27:47 -71.955787 0.051274 BFGS: 11 16:27:47 -71.956655 0.061110 BFGS: 12 16:27:47 -71.957338 0.054538 BFGS: 13 16:27:47 -71.957762 0.051616 BFGS: 14 16:27:48 -71.958063 0.047639 BFGS: 15 16:27:48 -71.958310 0.043190 BFGS: 16 16:27:48 -71.958496 0.038901 BFGS: 17 16:27:48 -71.958619 0.035113 BFGS: 18 16:27:48 -71.958716 0.031106 BFGS: 19 16:27:48 -71.958822 0.025467 BFGS: 20 16:27:48 -71.958949 0.032309 BFGS: 21 16:27:48 -71.959071 0.029622 BFGS: 22 16:27:48 -71.959149 0.015913 BFGS: 23 16:27:49 -71.959183 0.009517 BFGS: 24 16:27:49 -71.959198 0.006397 BFGS: 25 16:27:49 -71.959208 0.005908 BFGS: 26 16:27:49 -71.959216 0.005554 BFGS: 27 16:27:49 -71.959220 0.005044 BFGS: 28 16:27:49 -71.959222 0.004686 BFGS: 29 16:27:49 -71.959224 0.004376 BFGS: 30 16:27:50 -71.959227 0.004881 BFGS: 31 16:27:50 -71.959235 0.006955 BFGS: 32 16:27:50 -71.959246 0.007477 BFGS: 33 16:27:50 -71.959255 0.004900 BFGS: 34 16:27:50 -71.959258 0.001491 BFGS: 35 16:27:50 -71.959259 0.000369 BFGS: 36 16:27:50 -71.959259 0.000399 BFGS: 37 16:27:50 -71.959259 0.000420 BFGS: 38 16:27:50 -71.959259 0.000454 BFGS: 39 16:27:50 -71.959259 0.000475 BFGS: 40 16:27:50 -71.959259 0.000467 BFGS: 41 16:27:50 -71.959259 0.000606 BFGS: 42 16:27:50 -71.959259 0.000519 BFGS: 43 16:27:50 -71.959259 0.000228 BFGS: 44 16:27:51 -71.959259 0.000038 BFGS: 45 16:27:51 -71.959259 0.000004 BFGS: 46 16:27:51 -71.959259 0.000002 BFGS: 47 16:27:51 -71.959259 0.000001 BFGS: 48 16:27:51 -71.959259 0.000000 BFGS: 49 16:27:51 -71.959259 0.000000 BFGS: 50 16:27:51 -71.959259 0.000000 BFGS: 51 16:27:51 -71.959259 0.000000 BFGS: 52 16:27:51 -71.959259 0.000000 BFGS: 53 16:27:51 -71.959259 0.000000 BFGS: 54 16:27:51 -71.959259 0.000000 Minimization converged after 54 steps. Maximum force component: 7.034555320195589e-09 eV/Angstrom Maximum stress component: 1.3975609758279427e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.44641720e-01 7.93114525e-34 8.73608915e-01] [5.53582803e-02 9.91393156e-35 1.26391085e-01] [4.44641720e-01 5.00000000e-01 8.73608915e-01] [5.55358280e-01 5.00000000e-01 1.26391085e-01] [4.42178826e-01 9.91393156e-35 6.53119124e-01] [5.57821174e-01 0.00000000e+00 3.46880876e-01] [9.42178826e-01 5.00000000e-01 6.53119124e-01] [5.78211744e-02 5.00000000e-01 3.46880876e-01] [7.86022969e-01 6.19620723e-35 5.59333813e-02] [2.13977031e-01 0.00000000e+00 9.44066619e-01] [2.86022969e-01 5.00000000e-01 5.59333813e-02] [7.13977031e-01 5.00000000e-01 9.44066619e-01] [2.74046546e-01 3.96557263e-34 5.81253180e-01] [7.25953454e-01 2.97417947e-34 4.18746820e-01] [7.74046546e-01 5.00000000e-01 5.81253180e-01] [2.25953454e-01 5.00000000e-01 4.18746820e-01]] cellpar = Cell([[13.817424014124297, -3.5213138171012567e-19, -0.0031365748405464034], [-9.715399615638229e-20, 3.8853000591487135, 2.553607260454901e-18], [0.7520868121897226, 4.170933173338073e-18, 6.2794724415763445]]) forces = [[-9.13379174e-10 -4.67062924e-27 -7.03455532e-09] [ 9.13379174e-10 4.67067713e-27 7.03455532e-09] [-9.13379174e-10 -4.67063224e-27 -7.03455532e-09] [ 9.13379174e-10 4.67067713e-27 7.03455532e-09] [-7.10788216e-10 4.18246069e-27 6.24120848e-09] [ 7.10788216e-10 -4.18246069e-27 -6.24120848e-09] [-7.10788216e-10 4.18243675e-27 6.24120848e-09] [ 7.10788216e-10 -4.18243675e-27 -6.24120848e-09] [-4.31292629e-09 3.61576822e-28 3.78143808e-10] [ 4.31292629e-09 -3.61576822e-28 -3.78143808e-10] [-4.31292629e-09 3.61576822e-28 3.78143808e-10] [ 4.31292629e-09 -3.61576822e-28 -3.78143808e-10] [-1.20077688e-09 -9.35007215e-28 -1.44688917e-09] [ 1.20077688e-09 9.35019188e-28 1.44688917e-09] [-1.20077688e-09 -9.35019188e-28 -1.44688917e-09] [ 1.20077688e-09 9.35016943e-28 1.44688917e-09]] stress = [-8.12804841e-11 1.39756098e-10 1.02012484e-11 1.76939414e-30 6.99753055e-11 -2.28716600e-30] energy per atom = -4.497453682588436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0