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: SNAP_ZuoChenLi_2019_Si__MO_869330304805_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 10:46:00 -84.576144 0.544525 BFGS: 1 10:46:00 -84.607832 0.466647 BFGS: 2 10:46:00 -84.690617 0.200351 BFGS: 3 10:46:00 -84.696007 0.170268 BFGS: 4 10:46:00 -84.708852 0.161991 BFGS: 5 10:46:00 -84.710016 0.163705 BFGS: 6 10:46:00 -84.715487 0.155888 BFGS: 7 10:46:01 -84.717574 0.140244 BFGS: 8 10:46:01 -84.720120 0.111618 BFGS: 9 10:46:01 -84.722499 0.083877 BFGS: 10 10:46:01 -84.724782 0.081475 BFGS: 11 10:46:01 -84.726468 0.074069 BFGS: 12 10:46:01 -84.728218 0.090646 BFGS: 13 10:46:01 -84.730352 0.095832 BFGS: 14 10:46:01 -84.732711 0.075087 BFGS: 15 10:46:01 -84.734449 0.077104 BFGS: 16 10:46:02 -84.735423 0.078708 BFGS: 17 10:46:02 -84.736220 0.075035 BFGS: 18 10:46:02 -84.737283 0.064430 BFGS: 19 10:46:02 -84.738314 0.049294 BFGS: 20 10:46:02 -84.738937 0.040830 BFGS: 21 10:46:02 -84.739219 0.036567 BFGS: 22 10:46:02 -84.739391 0.037390 BFGS: 23 10:46:02 -84.739525 0.038449 BFGS: 24 10:46:02 -84.739629 0.037943 BFGS: 25 10:46:02 -84.739739 0.035025 BFGS: 26 10:46:03 -84.739899 0.028032 BFGS: 27 10:46:03 -84.740114 0.030442 BFGS: 28 10:46:03 -84.740311 0.024530 BFGS: 29 10:46:03 -84.740427 0.020650 BFGS: 30 10:46:03 -84.740491 0.018856 BFGS: 31 10:46:03 -84.740540 0.017558 BFGS: 32 10:46:03 -84.740582 0.016787 BFGS: 33 10:46:03 -84.740616 0.016258 BFGS: 34 10:46:03 -84.740655 0.015217 BFGS: 35 10:46:03 -84.740713 0.013287 BFGS: 36 10:46:04 -84.740789 0.013595 BFGS: 37 10:46:04 -84.740844 0.008704 BFGS: 38 10:46:04 -84.740861 0.003443 BFGS: 39 10:46:04 -84.740862 0.002110 BFGS: 40 10:46:04 -84.740863 0.002242 BFGS: 41 10:46:04 -84.740863 0.002352 BFGS: 42 10:46:04 -84.740864 0.002362 BFGS: 43 10:46:04 -84.740865 0.002746 BFGS: 44 10:46:04 -84.740868 0.003188 BFGS: 45 10:46:04 -84.740870 0.002517 BFGS: 46 10:46:05 -84.740871 0.001676 BFGS: 47 10:46:05 -84.740872 0.000577 BFGS: 48 10:46:05 -84.740872 0.000134 BFGS: 49 10:46:05 -84.740872 0.000046 BFGS: 50 10:46:05 -84.740872 0.000007 BFGS: 51 10:46:05 -84.740872 0.000000 BFGS: 52 10:46:05 -84.740872 0.000000 BFGS: 53 10:46:05 -84.740872 0.000000 Minimization converged after 53 steps. Maximum force component: 4.58535792061815e-09 eV/Angstrom Maximum stress component: 4.8591598307471986e-11 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 = [[9.47851912e-01 1.78129655e-33 8.68507324e-01] [5.21480884e-02 9.89609193e-35 1.31492676e-01] [4.47851912e-01 5.00000000e-01 8.68507324e-01] [5.52148088e-01 5.00000000e-01 1.31492676e-01] [4.42658310e-01 3.46363217e-33 6.55239241e-01] [5.57341690e-01 1.53389425e-33 3.44760759e-01] [9.42658310e-01 5.00000000e-01 6.55239241e-01] [5.73416902e-02 5.00000000e-01 3.44760759e-01] [7.87985181e-01 1.56481954e-33 6.25530753e-02] [2.12014819e-01 0.00000000e+00 9.37446925e-01] [2.87985181e-01 5.00000000e-01 6.25530753e-02] [7.12014819e-01 5.00000000e-01 9.37446925e-01] [2.76616448e-01 0.00000000e+00 5.79698652e-01] [7.23383552e-01 0.00000000e+00 4.20301348e-01] [7.76616448e-01 5.00000000e-01 5.79698652e-01] [2.23383552e-01 5.00000000e-01 4.20301348e-01]] cellpar = Cell([[13.66351750313846, 1.524559443504828e-17, 0.13788050295154497], [4.2705937665665796e-18, 3.892304070416406, 1.643633825863733e-18], [0.8081985673624675, 3.493311135479275e-18, 6.3698836084836845]]) forces = [[ 1.85666067e-09 3.93191329e-27 4.58535792e-09] [-1.85666067e-09 -3.93191329e-27 -4.58535792e-09] [ 1.85666067e-09 3.93191329e-27 4.58535792e-09] [-1.85666067e-09 -3.93191329e-27 -4.58535792e-09] [ 2.08404189e-09 8.73888172e-28 -3.54203658e-09] [-2.08404189e-09 -8.73888172e-28 3.54203658e-09] [ 2.08404189e-09 8.73888172e-28 -3.54203658e-09] [-2.08404189e-09 -8.73888172e-28 3.54203658e-09] [ 2.07984943e-09 1.64775364e-27 -1.63090044e-09] [-2.07984943e-09 -1.64775364e-27 1.63090044e-09] [ 2.07984943e-09 1.64775364e-27 -1.63090044e-09] [-2.07984943e-09 -1.64775364e-27 1.63090044e-09] [-1.45536408e-09 -2.45921346e-27 -2.06527779e-09] [ 1.45536408e-09 2.45921346e-27 2.06527779e-09] [-1.45536408e-09 -2.45921346e-27 -2.06527779e-09] [ 1.45536408e-09 2.45921346e-27 2.06527779e-09]] stress = [ 4.85915983e-11 -1.34748089e-11 -1.13528197e-11 -4.09426308e-30 4.07147415e-12 -5.46190358e-29] energy per atom = -2.133059658317967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0