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: MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_001 ==== 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 01:05:32 -71.232771 1.071743 BFGS: 1 01:05:32 -71.311005 0.629293 BFGS: 2 01:05:32 -71.355027 0.232085 BFGS: 3 01:05:32 -71.358306 0.229158 BFGS: 4 01:05:32 -71.376623 0.171885 BFGS: 5 01:05:32 -71.379031 0.150947 BFGS: 6 01:05:33 -71.385660 0.098589 BFGS: 7 01:05:33 -71.387467 0.102923 BFGS: 8 01:05:33 -71.389766 0.087929 BFGS: 9 01:05:33 -71.391795 0.077139 BFGS: 10 01:05:33 -71.393487 0.057548 BFGS: 11 01:05:33 -71.394054 0.042041 BFGS: 12 01:05:33 -71.394248 0.043279 BFGS: 13 01:05:33 -71.394431 0.042013 BFGS: 14 01:05:33 -71.394698 0.037346 BFGS: 15 01:05:33 -71.394968 0.032642 BFGS: 16 01:05:33 -71.395194 0.025337 BFGS: 17 01:05:33 -71.395384 0.023177 BFGS: 18 01:05:33 -71.395567 0.022216 BFGS: 19 01:05:33 -71.395704 0.020812 BFGS: 20 01:05:34 -71.395769 0.013038 BFGS: 21 01:05:34 -71.395790 0.006415 BFGS: 22 01:05:34 -71.395797 0.004561 BFGS: 23 01:05:34 -71.395801 0.005024 BFGS: 24 01:05:34 -71.395803 0.005023 BFGS: 25 01:05:34 -71.395804 0.004746 BFGS: 26 01:05:34 -71.395806 0.004063 BFGS: 27 01:05:34 -71.395810 0.003328 BFGS: 28 01:05:34 -71.395815 0.003592 BFGS: 29 01:05:34 -71.395818 0.002953 BFGS: 30 01:05:34 -71.395820 0.001829 BFGS: 31 01:05:35 -71.395820 0.001439 BFGS: 32 01:05:35 -71.395821 0.001180 BFGS: 33 01:05:35 -71.395821 0.000940 BFGS: 34 01:05:35 -71.395821 0.000481 BFGS: 35 01:05:35 -71.395821 0.000306 BFGS: 36 01:05:35 -71.395821 0.000313 BFGS: 37 01:05:35 -71.395821 0.000313 BFGS: 38 01:05:35 -71.395821 0.000304 BFGS: 39 01:05:35 -71.395821 0.000274 BFGS: 40 01:05:35 -71.395821 0.000250 BFGS: 41 01:05:35 -71.395821 0.000219 BFGS: 42 01:05:35 -71.395821 0.000131 BFGS: 43 01:05:36 -71.395821 0.000049 BFGS: 44 01:05:36 -71.395821 0.000016 BFGS: 45 01:05:36 -71.395821 0.000005 BFGS: 46 01:05:36 -71.395821 0.000001 BFGS: 47 01:05:36 -71.395821 0.000000 BFGS: 48 01:05:36 -71.395821 0.000000 BFGS: 49 01:05:36 -71.395821 0.000000 Minimization converged after 49 steps. Maximum force component: 1.1326961868451944e-09 eV/Angstrom Maximum stress component: 2.4008006291324335e-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 = [[9.45709162e-01 0.00000000e+00 8.75466978e-01] [5.42908380e-02 0.00000000e+00 1.24533022e-01] [4.45709162e-01 5.00000000e-01 8.75466978e-01] [5.54290838e-01 5.00000000e-01 1.24533022e-01] [4.42318402e-01 0.00000000e+00 6.53772003e-01] [5.57681598e-01 2.74712488e-34 3.46227997e-01] [9.42318402e-01 5.00000000e-01 6.53772003e-01] [5.76815980e-02 5.00000000e-01 3.46227997e-01] [7.85802255e-01 0.00000000e+00 5.80197073e-02] [2.14197745e-01 0.00000000e+00 9.41980293e-01] [2.85802255e-01 5.00000000e-01 5.80197073e-02] [7.14197745e-01 5.00000000e-01 9.41980293e-01] [2.73214199e-01 0.00000000e+00 5.77866619e-01] [7.26785801e-01 0.00000000e+00 4.22133381e-01] [7.73214199e-01 5.00000000e-01 5.77866619e-01] [2.26785801e-01 5.00000000e-01 4.22133381e-01]] cellpar = Cell([[13.807258554740585, -7.529659517281472e-18, 0.09766732572736313], [-2.101408813187939e-18, 3.855891217776596, 1.237413621314718e-18], [0.7973516310737349, 1.5995813688780068e-18, 6.2826724645780345]]) forces = [[ 7.18037428e-10 -2.61101010e-29 1.13269619e-09] [-7.18037428e-10 2.61101010e-29 -1.13269619e-09] [ 7.18037428e-10 -2.61338648e-29 1.13269619e-09] [-7.18037428e-10 2.61101010e-29 -1.13269619e-09] [ 5.89410465e-10 -6.60635136e-28 -1.04242663e-09] [-5.89410465e-10 6.60635136e-28 1.04242663e-09] [ 5.89410465e-10 -6.60635136e-28 -1.04242663e-09] [-5.89410465e-10 6.60635136e-28 1.04242663e-09] [ 4.70615436e-10 -4.73918063e-28 -6.67050012e-10] [-4.70615436e-10 4.73918063e-28 6.67050012e-10] [ 4.70615436e-10 -4.73918063e-28 -6.67050012e-10] [-4.70615436e-10 4.73918063e-28 6.67050012e-10] [ 9.15472836e-11 1.19560435e-28 5.23728297e-10] [-9.15472836e-11 -1.19607963e-28 -5.23728297e-10] [ 9.15472836e-11 1.19584199e-28 5.23728297e-10] [-9.15472836e-11 -1.19607963e-28 -5.23728297e-10]] stress = [ 1.67594756e-11 -2.40080063e-11 2.69800647e-12 -1.51191745e-30 -2.70982015e-12 1.01230797e-29] energy per atom = -4.4622388378826345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0